""" !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! This CHEMKIN mechanism file is part of the ! Supplemental Material for ! ! An updated experimental and kinetic modeling study of n-heptane oxidation ! ! Kuiwen Zhang 1, Colin Banyon 1, John Bugler 1, Henry J. Curran 1* ! Anne Rodriguez,2 Olivier Herbinet,2 Frdrique Battin-Leclerc2 ! Christine B'Chir3, Karl Alexander Heufer3 ! ! 1 School of Chemistry, National University of Ireland Galway, Ireland ! 2 Laboratoire Ractions et Gnie des Procds, CNRS, Universit de Lorraine, ! ENSIC, 1, rue Grandville, BP 20451, 54001 Nancy Cedex, France ! 3 Physico-Chemical Fundamentals of Combustion (PCFC), RWTH Aachen University, ! Schinkelstr. 8, 52062 Aachen ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! This CHEMKIN mechanism file is part of the ! Supplemental Material for ! ! An updated experimental and kinetic modeling study of n-heptane oxidation ! ! Kuiwen Zhang 1, Colin Banyon 1, John Bugler 1, Henry J. Curran 1* ! Anne Rodriguez,2 Olivier Herbinet,2 Frdrique Battin-Leclerc2 ! Christine B'Chir3, Karl Alexander Heufer3 ! ! 1 School of Chemistry, National University of Ireland Galway, Ireland ! 2 Laboratoire Ractions et Gnie des Procds, CNRS, Universit de Lorraine, ! ENSIC, 1, rue Grandville, BP 20451, 54001 Nancy Cedex, France ! 3 Physico-Chemical Fundamentals of Combustion (PCFC), RWTH Aachen University, ! Schinkelstr. 8, 52062 Aachen ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="C H N O Ar He", species="""AR N2 HE H2 H O2 O H2O OH OHV H2O2 HO2 CO CO2 HOCO CH4 CH3 CH2 CH2(S) C CH CHV CH3O2H CH3O2 CH2O2H CH3OH CH3O CH2OH CH2O HCO HCOH HO2CHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O O2CHO HOCHO OCHO C2H6 C2H5 C2H5O2H C2H5O2 C2H4 C2H3 CHOCHO C2H3OOH C2H3OO CHCHO C2H2 C2H H2CC C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H4O2H C2H4O1-2 C2H3O1-2 CH3CHO CH3CO CH2CHO O2CH2CHO HO2CH2CO C2H3OH C2H2OH CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 CH3OCH3 CH3OCH2 CH3OCH2O2H CH3OCH2O2 CH2OCH2O2H O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCH2O CH3OCHO CH3OCO CH2OCHO C3H8 IC3H7 NC3H7 NC3H7O2H NC3H7O2 IC3H7O2H IC3H7O2 NC3H7O IC3H7O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H5O1-2OOH-3 C3H5O1-3OOH-2 C3H6O1-2 C3H6O1-3 C3H6 C3H5-A C3H5-S C3H5-T CC3H6 C3H5O CH2CHOCH2 CH3CHCHO AC4H7OOH C3H6OH1-2 CH3CHCO AC3H5OOH C3H6OH2-1 HOC3H6O2 SC3H5OH IC3H5OH C3H5OH CH2CCH2OH C3H4-P C3H4-A C3H3 CC3H4 C3H2 H2CCC(S) C3H2(S) C3H2C PC3H4OH-2 SC3H4OH C3H3O C3H3O2H C2HCHO C2H5CHO C2H5CO CH2CH2CHO C2H3CHO C2H3CO CH3COCH3 CH3COCH2 CH3COCH2O2 CH3COCH2O C3KET21 C4H10 PC4H9 SC4H9 PC4H9O SC4H9O PC4H9O2 SC4H9O2 PC4H9O2H SC4H9O2H C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-3 C4H8OOH2-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C4H71-2,4OOH C4H72-1,3OOH C4H72-1,4OOH C4H71-2,3OOH C4H7O1-3OOH-4 C4H7O1-3OOH-2 C4H7O1-2OOH-4 C4H7O1-4OOH-2 C4H7O1-2OOH-3 C4H7O2-3OOH-1 C4H72-1OOH NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C4H71-3OOH C4H71-3,4OOH C4H72-3,4OOH HO2CH2CHO IC4H10 IC4H9 TC4H9 TC4H9O IC4H9O IC4H8O IC3H7CHO IC3H7CO IC3H6CHO TC3H6CHO IC3H5CHO TC3H6O2CHO IC3H5O2HCHO TC3H6O2HCO TC3H6OCHO IC3H6CO IC3H5CO IC3H4CHO-A SC4H7OH-I IC4H9O2 TC4H9O2 IC4H8O2H-I IC4H8O2H-T TC4H8O2H-I CC4H8O IC4H8OOH-IO2 IC4H8OOH-TO2 TC4H8OOH-IO2 IC4KETII IC4KETIT TIC4H7Q2-I IIC4H7Q2-I IIC4H7Q2-T IC4H7OOH IC4H9O2H TC4H9O2H IC4H8 IC4H7 IC4H7-I1 IC4H7O2 IC4H6OOH-I CCYCCOOC-T1 C2CYCOOC-I1 IC4H7O CVCYCCOC CCYC2OCO CCYCCOOC-I2 CHOIC3H6O IC3H5OOCH2 CCYCCO-T1 IC4H8OH-IT IC4H8OH-TI IC4H7OH IC4H8OH IC4H6OH TQJC4H8OH TQC4H8OI QC4H7OHP TQC4H7OHI CCY(CCO)COH C2CY(COC)OH IQJC4H8OH IC3H6OHCHO IQC4H8OT IQC4H7OHT CCY(CCOC)OH CH2COHCH2OOH TC3H6OH TQC4H7OHIO2 TQC4H7OHTO2 TQC4H7OHIQ-I TQC4H7OHIQ-P IC3H5COHQ CH2CQCOHQ IC3H5Q COHQCYC(COC) QCYC(CCOC)OH HOCOCQ(CH3)2 IQC4H7OHTO2 IQC4H8OTQ-I IQC4H7OHTQ-P CHOC(CH3)OHCH2Q CO(CH2OOH)2 CH3COCHO IC3H5OCH2 IC4H7OOCH3 IC4H7OOIC4H7 C4H8-1 C4H8-2 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H72-2 C4H71-O PC4H8OH-2 SC4H8OH-1 SC4H8OH-3 C4H71-3OH C4H71-4OH C4H71-1OH C4H71-2OH C4H72-1OH C4H72-2OH SQC4H8OP PQC4H8OS PQC4H7OHS-3 NC4KET12OH SQC4H7OHS-4 SQC4H8OS NC4KET23OH SC4H8OH-3O2 CCY(COCC)OH C4H7O2-1 C4H6-1 AC3H5OCH2 SC3H5OCH2-1 C8H141-5,3-4 C8H141-5,3 C8H142-6 C8H131-5,3-4,TA C8H131-5,3,TA C8H131-5,3,SA C8H131-5,3,PA C8H132-6,SA C8H132-6,PA C6H101-3,3 C8H131-5,3-4,TAO C8H131-5,3,TAO C8H131-5,3,SAO C8H131-5,3,PAO C8H132-6,SAO C8H132-6,PAO C7H111-5,3,6P C7H111-5,1P C4H64,2-1OH C4H63,1-1OH C4H63,1-3OH C4H63,1-2OH C4H5OH-13 SQC4H7OHP-4 CY(CCCO)COH NC4KET21OH C2H5CHOHCO CH3COCOHCH3 C2H4COCH2OH CH3COHCO CH2COHCHO SQC4H7OHP-4O2 PQC4H7OHS-3O2 SQC4H7OHS-4O2 C4H7O2-1,3OOH NC4KET13OH-2 NC4KET24OH-1 NC4KET24OH-3 C4H6OHOOH1-4-3 C4H6OHOOH2-2-1 C4H6OHOOH1-3-4 C4H6OHOOH1-2-3 HOCH2CHO C4H71-4OOH C4H71-4O2 C4H61-3OOH4 C4H6O1-3OOH4 C4H6O2-1OOH4 HOCH2COCH2 HOCH2CO HOCHCHO PC3H4OH-3 PC3H4OH-1 CH3COCHOH SC2H2OH PC4H8OH-1 PC4H8OH-3 C4H7O1-4 PC4H8OH-4 SC4H8OH-2 CH2COHCO C4H72-2O2 C4H71-1O2 C4H71-2O2 C3H6OH1-1 PC4H8OH-2O2 SC4H8OH-1O2 C4H71-3OOCH3 C4H72-1OOCH3 C4H6 C4H612 C4H6-2 C4H5-I C4H5-N C4H5-2 C4H4 C4H3-I C4H3-N C4H2 C4H6O25 C2H3CHOCH2 C4H4O C4H6O23 CH2CHCHCHO H2C4O NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 SC3H5CHO SC3H5CO C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3 CH2CHOOHCOCH3 C2H5CHCO NC5H12 C5H11-1 C5H11-2 C5H11-3 C5H11O2H-1 C5H11O2H-2 C5H11O2H-3 C5H11O2-1 C5H11O2-2 C5H11O2-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H10OOH1-2 C5H10OOH1-3 C5H10OOH1-4 C5H10OOH1-5 C5H10OOH2-1 C5H10OOH2-3 C5H10OOH2-4 C5H10OOH2-5 C5H10OOH3-1 C5H10OOH3-2 C5H10O1-2 C5H10O1-3 C5H10O1-4 C5H10O1-5 C5H10O2-3 C5H10O2-4 C5H10OOH1-2O2 C5H10OOH1-3O2 C5H10OOH1-4O2 C5H10OOH1-5O2 C5H10OOH2-1O2 C5H10OOH2-3O2 C5H10OOH2-4O2 C5H10OOH2-5O2 C5H10OOH3-1O2 C5H10OOH3-2O2 C5H91-2,3OOH C5H91-2,4OOH C5H91-2,5OOH C5H91-3,4OOH C5H91-3,5OOH C5H91-4,5OOH C5H92-1,3OOH C5H92-1,4OOH C5H92-1,5OOH C5H92-3,4OOH C5H92-3,5OOH C5H92-4,5OOH C5H93-1,2OOH C5H93-1,4OOH C5H93-1,5OOH C5H93-2,4OOH C5H91-3OOH C5H91-4OOH C5H91-5OOH C5H92-1OOH C5H92-4OOH C5H92-5OOH C5H9O1-2OOH-3 C5H9O1-2OOH-4 C5H9O1-2OOH-5 C5H9O1-3OOH-2 C5H9O1-3OOH-4 C5H9O1-3OOH-5 C5H9O1-4OOH-2 C5H9O1-4OOH-3 C5H9O1-4OOH-5 C5H9O1-5OOH-2 C5H9O1-5OOH-3 C5H9O2-3OOH-1 C5H9O2-3OOH-4 C5H9O2-3OOH-5 C5H9O2-4OOH-1 C5H9O2-4OOH-3 C5H9O1-2O-5 CH2CH2OCH2CH2CHO NC5KET12 NC5KET13 NC5KET14 NC5KET15 NC5KET21 NC5KET23 NC5KET24 NC5KET25 NC5KET31 NC5KET32 NC5KET12O NC5KET13O NC5KET14O NC5KET15O NC5KET21O NC5KET23O NC5KET24O NC5KET25O NC5KET31O NC5KET32O NC5DIONE13 NC5DIONE24 C5H10OH23 O2C5H10OH23 OCH2CHO CH2OCH2CHO C2H4OCHO C5H10OOH1-3OH C5H10OOH2-4OH C5H10OOH3-1OH NC5CYCPER13 NC5CYCPER24 NC5CYCPER31 IC5H12 AC5H11 BC5H11 CC5H11 DC5H11 AC5H9O-A2 AC5H11O2H BC5H11O2H CC5H11O2H DC5H11O2H AC5H11O2 BC5H11O2 CC5H11O2 DC5H11O2 AC5H11O BC5H11O CC5H11O DC5H11O AC5H10OOH-A AC5H10OOH-B AC5H10OOH-C AC5H10OOH-D BC5H10OOH-A BC5H10OOH-C BC5H10OOH-D CC5H10OOH-A CC5H10OOH-B CC5H10OOH-D DC5H10OOH-A DC5H10OOH-B DC5H10OOH-C A-AC5H10O A-BC5H10O A-CC5H10O A-DC5H10O B-CC5H10O B-DC5H10O C-DC5H10O AC5H10OOH-AO2 AC5H10OOH-BO2 AC5H10OOH-CO2 AC5H10OOH-DO2 BC5H10OOH-AO2 BC5H10OOH-CO2 BC5H10OOH-DO2 CC5H10OOH-AO2 CC5H10OOH-BO2 CC5H10OOH-DO2 DC5H10OOH-AO2 DC5H10OOH-BO2 DC5H10OOH-CO2 C5H9A-A,BOOH C5H9A-A,COOH C5H9A-A,DOOH C5H9A-B,COOH C5H9A-B,DOOH C5H9A-C,DOOH C5H9B-A,AOOH C5H9B-A,COOH C5H9B-A,DOOH C5H9B-C,DOOH C5H9C-A,AOOH C5H9C-A,BOOH C5H9C-A,DOOH C5H9C-B,DOOH C5H9D-A,AOOH C5H9D-A,BOOH C5H9D-A,COOH C5H9D-B,COOH C5H9A-AOOH C5H9A-COOH C5H9A-DOOH C5H9B-AOOH C5H9B-DOOH C5H9C-AOOH C5H9C-BOOH C5H9OA-AOOH-B C5H9OA-AOOH-C C5H9OA-AOOH-D C5H9OA-BOOH-A C5H9OA-BOOH-C C5H9OA-BOOH-D C5H9OA-COOH-A C5H9OA-COOH-B C5H9OA-COOH-D C5H9OA-DOOH-A C5H9OA-DOOH-B C5H9OA-DOOH-C C5H9OB-COOH-A C5H9OB-COOH-D C5H9OB-DOOH-A C5H9OB-DOOH-C C5H9OC-DOOH-A C5H9OC-DOOH-B CH3COCH2OCH2CH2 IC5KETAA IC5KETAB IC5KETAC IC5KETAD IC5KETCA IC5KETCB IC5KETCD IC5KETDA IC5KETDB IC5KETDC IC5KETAAO IC5KETABO IC5KETACO IC5KETADO IC5KETCAO IC5KETCBO IC5KETCDO IC5KETDAO IC5KETDBO IC5KETDCO AC5H10OH BC5H10OH CC5H10OH AO2C5H10OH BO2C5H10OH CO2C5H10OH IC3H5COCH3 IC3H5COCH2 AC3H4COCH3 NEOC5H12 NEOC5H11 NEOC5H11O2H NEOC5H11O2 NEOC5H11O NEOC5H10OOH NEO-C5H10O NEOC5H10OOH-O2 NEOC5H9Q2 NEOC5KET NEOC5KETOX NEOC5KEJOL IC4H6Q2-II NEOC5H9O-OOH C5H10-1 C5H10-2 C5H81-3 C5H91-3 C5H91-4 C5H91-5 C5H92-4 C5H92-5 C5H9O1-3 C5H9O2-4 BC5H10 CC5H10 CC5H9-A CC5H9-B AC5H9O-C CC5H9O-B AC5H10 AC5H9-A2 AC5H9-C AC5H9-D B2E2M1OJ B13DE2M B13DE2MJ B12DE3M B2E3M1OJ TC4H8CHO O2C4H8CHO O2HC4H8CO PC4H8CHO-1O2 PC4H8CHO-2O2 PC4H8CHO-3O2 PC4H8CHO-4O2 C4H7CHO-2 C4H7CHO-3 C4H7CHO-4 NC3H7COCH3 C2H5COC2H5 NC3H7COCH2 CH3CH2CHCOCH3 CH3CHCH2COCH3 CH2CH2CH2COCH3 CH2CH2COC2H5 CH3CHCOC2H5 NC52ONEO2-3 NC52ONEO2-4 NC52ONEO2-5 NC53ONEO2-1 NC53ONEO2-2 NC52ONE-3 NC52ONE-4 NC53ONE-1 NC5H11OH C5H10OH11 C5H10OH12 C5H10OH13 C5H10OH14 C5H10OH15 C5H10OH-1O2 C5H10OH-2O2 C5H10OH-3O2 C5H10OH-4O2 C5H10OH-5O2 C5H9OH1-1 C5H9OH1-2 C5H9OH1-3 C5H9OH1-4 NC6H14 C6H13-1 C6H13-2 C6H13-3 C6H13OOH-1 C6H13OOH-2 C6H13OOH-3 C6H13O2-1 C6H13O2-2 C6H13O2-3 C6H13O-1 C6H13O-2 C6H13O-3 C6H12OOH1-2 C6H12OOH1-3 C6H12OOH1-4 C6H12OOH1-5 C6H12OOH2-1 C6H12OOH2-3 C6H12OOH2-4 C6H12OOH2-5 C6H12OOH2-6 C6H12OOH3-1 C6H12OOH3-2 C6H12OOH3-4 C6H12OOH3-5 C6H12OOH3-6 C6H12O1-2 C6H12O1-3 C6H12O1-4 C6H12O1-5 C6H12O2-3 C6H12O2-4 C6H12O2-5 C6H12O3-4 C6H12OOH1-2O2 C6H12OOH1-3O2 C6H12OOH1-4O2 C6H12OOH1-5O2 C6H12OOH2-1O2 C6H12OOH2-3O2 C6H12OOH2-4O2 C6H12OOH2-5O2 C6H12OOH2-6O2 C6H12OOH3-1O2 C6H12OOH3-2O2 C6H12OOH3-4O2 C6H12OOH3-5O2 C6H12OOH3-6O2 C6H11-1D3OOH C6H11-1D4OOH C6H11-1D5OOH C6H11-1D6OOH C6H11-2D1OOH C6H11-2D4OOH C6H11-2D5OOH C6H11-2D6OOH C6H11-3D1OOH C6H11-3D2OOH C6H11Q12-3 C6H11Q12-4 C6H11Q12-5 C6H11Q12-6 C6H11Q13-2 C6H11Q13-4 C6H11Q13-5 C6H11Q13-6 C6H11Q14-2 C6H11Q14-3 C6H11Q14-5 C6H11Q14-6 C6H11Q15-2 C6H11Q15-3 C6H11Q15-4 C6H11Q15-6 C6H11Q23-1 C6H11Q23-4 C6H11Q23-5 C6H11Q23-6 C6H11Q24-1 C6H11Q24-3 C6H11Q24-5 C6H11Q24-6 C6H11Q25-1 C6H11Q25-3 C6H11Q34-1 C6H11Q34-2 C6KET12 C6KET13 C6KET14 C6KET15 C6KET21 C6KET23 C6KET24 C6KET25 C6KET26 C6KET31 C6KET32 C6KET34 C6KET35 C6KET36 C5H91-1 C6H11O12-3OOH C6H11O12-4OOH C6H11O12-5OOH C6H11O12-6OOH C6H11O13-2OOH C6H11O13-4OOH C6H11O13-5OOH C6H11O13-6OOH C6H11O14-2OOH C6H11O14-3OOH C6H11O14-5OOH C6H11O14-6OOH C6H11O15-2OOH C6H11O15-3OOH C6H11O15-4OOH C6H11O15-6OOH C6H11O23-1OOH C6H11O23-4OOH C6H11O23-5OOH C6H11O23-6OOH C6H11O24-1OOH C6H11O24-3OOH C6H11O24-5OOH C6H11O24-6OOH C6H11O25-1OOH C6H11O25-3OOH C6H11O34-1OOH C6H11O34-2OOH C4H7O12-4 C4H7O13-4 C4H7O23-1 C5H9O12-5 C5H9O13-5 C5H9O14-5 C5H9O23-1 C5H9O23-5 C5H9O24-1 AC3H5CHO PC4H9CO C6KET12O C6KET13O C6KET14O C6KET15O C6KET21O C6KET23O C6KET24O C6KET25O C6KET26O C6KET31O C6KET32O C6KET34O C6KET35O C6KET36O C6H12OOH1-2O C6H12OOH1-3O C6H12OOH1-4O C6H12OOH1-5O C6H12OOH2-1O C6H12OOH2-3O C6H12OOH2-4O C6H12OOH2-5O C6H12OOH2-6O C6H12OOH3-1O C6H12OOH3-2O C6H12OOH3-4O C6H12OOH3-5O C6H12OOH3-6O NC5H11CHO C6Y2 CH3COOH C2H5COOH C6H12-1 C6H12-2 C6H12-3 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H112-4 C6H112-5 C6H112-6 C6H113-1 C6H12OH-1J2 C6H12OH-2J1 C6H12OH-2J3 C6H12OH-3J2 C6H12OH-3J4 C6H12OH-1O2-2 C6H12OH-2O2-1 C6H12OH-2O2-3 C6H12OH-3O2-2 C6H12OH-3O2-4 PC4H9CHO PC4H8CHO-1 PC4H8CHO-2 PC4H8CHO-3 PC4H8CHO-4 C6H11-1D3O C6H11-1D4O C6H11-1D5O C6H11-1D6O C6H11-2D1O C6H11-2D4O C6H11-2D5O C6H11-2D6O C6H11-3D1O C6H11-3D2O NC5H11CO NC5H10CHO-1 NC5H10CHO-2 NC5H10CHO-3 NC5H10CHO-4 NC5H10CHO-5 C6H10D13 C6H10D24 C6H101-5 C6H9-A NC7H16 C7H15-1 C7H15-2 C7H15-3 C7H15-4 C7H15OOH-1 C7H15OOH-2 C7H15OOH-3 C7H15OOH-4 C7H15-1O2 C7H15-2O2 C7H15-3O2 C7H15-4O2 C7H15-1O C7H15-2O C7H15-3O C7H15-4O C7H14OOH1-2 C7H14OOH1-3 C7H14OOH1-4 C7H14OOH1-5 C7H14OOH2-1 C7H14OOH2-3 C7H14OOH2-4 C7H14OOH2-5 C7H14OOH2-6 C7H14OOH3-1 C7H14OOH3-2 C7H14OOH3-4 C7H14OOH3-5 C7H14OOH3-6 C7H14OOH3-7 C7H14OOH4-1 C7H14OOH4-2 C7H14OOH4-3 C7H14O1-2 C7H14O1-3 C7H14O1-4 C7H14O1-5 C7H14O2-3 C7H14O2-4 C7H14O2-5 C7H14O2-6 C7H14O3-4 C7H14O3-5 C7H14OOH1-2O2 C7H14OOH1-3O2 C7H14OOH1-4O2 C7H14OOH1-5O2 C7H14OOH2-1O2 C7H14OOH2-3O2 C7H14OOH2-4O2 C7H14OOH2-5O2 C7H14OOH2-6O2 C7H14OOH3-1O2 C7H14OOH3-2O2 C7H14OOH3-4O2 C7H14OOH3-5O2 C7H14OOH3-6O2 C7H14OOH3-7O2 C7H14OOH4-1O2 C7H14OOH4-2O2 C7H14OOH4-3O2 C7H13Q12-3 C7H13Q12-4 C7H13Q12-5 C7H13Q12-6 C7H13Q13-2 C7H13Q13-4 C7H13Q13-5 C7H13Q13-6 C7H13Q13-7 C7H13Q14-2 C7H13Q14-3 C7H13Q14-5 C7H13Q14-6 C7H13Q14-7 C7H13Q15-2 C7H13Q15-3 C7H13Q15-4 C7H13Q15-6 C7H13Q15-7 C7H13Q23-1 C7H13Q23-4 C7H13Q23-5 C7H13Q23-6 C7H13Q23-7 C7H13Q24-1 C7H13Q24-3 C7H13Q24-5 C7H13Q24-6 C7H13Q24-7 C7H13Q25-1 C7H13Q25-3 C7H13Q25-4 C7H13Q25-6 C7H13Q25-7 C7H13Q26-1 C7H13Q26-3 C7H13Q26-4 C7H13Q34-1 C7H13Q34-2 C7H13Q34-5 C7H13Q34-6 C7H13Q34-7 C7H13Q35-1 C7H13Q35-2 C7H13Q35-4 C7KET12 C7KET13 C7KET14 C7KET15 C7KET21 C7KET23 C7KET24 C7KET25 C7KET26 C7KET31 C7KET32 C7KET34 C7KET35 C7KET36 C7KET37 C7KET41 C7KET42 C7KET43 C7H13-1D3OOH C7H13-1D4OOH C7H13-1D5OOH C7H13-1D6OOH C7H13-2D1OOH C7H13-2D4OOH C7H13-2D5OOH C7H13-2D6OOH C7H13-2D7OOH C7H13-3D1OOH C7H13-3D2OOH C7H13-3D5OOH C7H13-3D6OOH C7H13-3D7OOH C7H13O12-3OOH C7H13O12-4OOH C7H13O12-5OOH C7H13O12-6OOH C7H13O13-2OOH C7H13O13-4OOH C7H13O13-5OOH C7H13O13-6OOH C7H13O13-7OOH C7H13O14-2OOH C7H13O14-3OOH C7H13O14-5OOH C7H13O14-6OOH C7H13O14-7OOH C7H13O15-2OOH C7H13O15-3OOH C7H13O15-4OOH C7H13O15-6OOH C7H13O15-7OOH C7H13O23-1OOH C7H13O23-4OOH C7H13O23-5OOH C7H13O23-6OOH C7H13O23-7OOH C7H13O24-1OOH C7H13O24-3OOH C7H13O24-5OOH C7H13O24-6OOH C7H13O24-7OOH C7H13O25-1OOH C7H13O25-3OOH C7H13O25-4OOH C7H13O25-6OOH C7H13O25-7OOH C7H13O26-1OOH C7H13O26-3OOH C7H13O26-4OOH C7H13O34-1OOH C7H13O34-2OOH C7H13O34-5OOH C7H13O34-6OOH C7H13O34-7OOH C7H13O35-1OOH C7H13O35-2OOH C7H13O35-4OOH C7KET12O C7KET13O C7KET14O C7KET15O C7KET21O C7KET23O C7KET24O C7KET25O C7KET26O C7KET31O C7KET32O C7KET34O C7KET35O C7KET36O C7KET37O C7KET41O C7KET42O C7KET43O C7Y24 C7Y13 C7Y35 C7H14OOH1-2O C7H14OOH1-3O C7H14OOH1-4O C7H14OOH1-5O C7H14OOH2-1O C7H14OOH2-3O C7H14OOH2-4O C7H14OOH2-5O C7H14OOH2-6O C7H14OOH3-1O C7H14OOH3-2O C7H14OOH3-4O C7H14OOH3-5O C7H14OOH3-6O C7H14OOH3-7O C7H14OOH4-1O C7H14OOH4-2O C7H14OOH4-3O C6H11O13-6 C6H11O14-6 C6H11O15-6 C6H11O23-1 C6H11O23-6 C6H11O24-1 C6H11O24-6 C6H11O34-1 C6Y2-1J C6Y3-6J C6Y3-1J C7H14-1 C7H14-2 C7H14-3 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H13-1D3O C7H13-2D4O C7H13-3D5O C7H14OH-1J2 C7H14OH-2J1 C7H14OH-2J3 C7H14OH-3J2 C7H14OH-3J4 C7H14OH-4J3 C7H14OH-1O2-2 C7H14OH-2O2-1 C7H14OH-2O2-3 C7H14OH-3O2-2 C7H14OH-3O2-4 C7H14OH-4O2-3 C5D2Y1 C5D2Y1-1R C3Y1-3OR C4Y1-3OR C6D2Y1 C6D2Y1-1R H15DE25DM H15DE25DM-S H15DE25DM-A H15DE25DM-AO H15DE25DM-SO H15DE2M-T IC4H7CHO L-C6H4 C-C6H4 C6H3 C6H2 C6H6 FULVENE C6H5 C6H5OO C6H5OOH C6H5OH C6H5O C6H4OH OC6H4OH O-C6H4O2 P-C6H4O2 O-OC6H5OJ P-OC6H5OJ P-C6H3O2 C5H6 C5H5 C5H6-L C#CCVCCJ C5H7 CVCCJCVC CVCCVCCJ CVCCJCVCOH HOCVCCVO CVCCVCCOH OC5H7O OC4H6O OC4H5O O2CCHOOJ HOCVCCJVO C5H5OH C5H5O C5H4OH C5H4O C5H3O CJVCCVCCVO CVCCVCCJVO CJVCCVO""", reactions='all', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name=u'AR', atoms='Ar:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00])), note=u'G5/97') species(name=u'N2', atoms='N:2', thermo=(NASA([200.00, 1000.00], [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, 2.96747038E+00]), NASA([1000.00, 6000.00], [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, 5.87188762E+00])), note=u'G8/02') species(name=u'HE', atoms='He:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01])), note=u'G5/97') species(name=u'H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 6000.00], [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, -1.02432865E+00])), note=u'TPIS78') species(name=u'H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01])), note=u'L6/94') species(name=u'O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 6000.00], [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, 3.41536279E+00])), note=u'RUS89') species(name=u'O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 6000.00], [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, 4.92229457E+00])), note=u'L1/90') species(name=u'H2O', atoms='H:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, -8.49009010E-01]), NASA([1000.00, 6000.00], [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, 6.88255000E+00])), note=u'L5/89') species(name=u'OH', atoms='H:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, -1.03998477E-01]), NASA([1000.00, 6000.00], [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, 5.84494652E+00])), note=u'IU3/03') species(name=u'OHV', atoms='H:1 O:1', thermo=(NASA([300.00, 1000.00], [ 3.63726600E+00, 1.85091000E-04, -1.67616460E-06, 2.38720200E-09, -8.43144200E-13, 5.00213000E+04, 1.35886050E+00]), NASA([1000.00, 5000.00], [ 2.88273000E+00, 1.01397430E-03, -2.27687700E-07, 2.17468300E-11, -5.12630500E-16, 5.02650000E+04, 5.59571200E+00])), note=u'121286') species(name=u'H2O2', atoms='H:2 O:2', thermo=(NASA([200.00, 1000.00], [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, 3.27373319E+00]), NASA([1000.00, 6000.00], [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, 6.64970694E-01])), note=u'T8/03') species(name=u'HO2', atoms='H:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, 3.71666220E+00]), NASA([1000.00, 5000.00], [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, 2.95767672E+00])), note=u'T1/09') species(name=u'CO', atoms='C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, 3.50840930E+00]), NASA([1000.00, 6000.00], [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, 6.01709770E+00])), note=u'RUS79') species(name=u'CO2', atoms='C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, 9.90090350E+00]), NASA([1000.00, 6000.00], [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, 1.60386660E-10, -9.16198570E-15, -4.90249040E+04, -1.93489550E+00])), note=u'L7/88') species(name=u'HOCO', atoms='H:1 C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.92207919E+00, 7.62453859E-03, 3.29884437E-06, -1.07135205E-08, 5.11587057E-12, -2.30281524E+04, 1.12925886E+01]), NASA([1000.00, 6000.00], [ 5.39206152E+00, 4.11221455E-03, -1.48194900E-06, 2.39875460E-10, -1.43903104E-14, -2.38606717E+04, -2.23529091E+00])), note=u'T05/06') species(name=u'CH4', atoms='H:4 C:1', thermo=(NASA([200.00, 1000.00], [ 5.14911468E+00, -1.36622009E-02, 4.91453921E-05, -4.84246767E-08, 1.66603441E-11, -1.02465983E+04, -4.63848842E+00]), NASA([1000.00, 6000.00], [ 1.65326226E+00, 1.00263099E-02, -3.31661238E-06, 5.36483138E-10, -3.14696758E-14, -1.00095936E+04, 9.90506283E+00])), note=u'G8/99') species(name=u'CH3', atoms='H:3 C:1', thermo=(NASA([200.00, 1000.00], [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, 1.67353540E+00]), NASA([1000.00, 6000.00], [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, 4.72247990E+00])), note=u'IU0702') species(name=u'CH2', atoms='H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06, -3.48858500E-09, 1.65208866E-12, 4.58723866E+04, 1.75297945E+00]), NASA([1000.00, 6000.00], [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07, 1.50483580E-10, -8.57335515E-15, 4.60412605E+04, 4.72341711E+00])), note=u'IU3/03') species(name=u'CH2(S)', atoms='H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06, -6.62985981E-09, 1.93233199E-12, 5.03662246E+04, -7.46734310E-01]), NASA([1000.00, 6000.00], [ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07, 1.13572697E-10, -6.36262835E-15, 5.05040504E+04, 4.06030621E+00])), note=u'IU6/03') species(name=u'C', atoms='C:1', thermo=(NASA([200.00, 1000.00], [ 2.55423950E+00, -3.21537720E-04, 7.33792230E-07, -7.32234870E-10, 2.66521440E-13, 8.54426810E+04, 4.53130850E+00]), NASA([1000.00, 6000.00], [ 2.60558300E+00, -1.95934340E-04, 1.06737220E-07, -1.64239400E-11, 8.18705800E-16, 8.54117420E+04, 4.19238680E+00])), note=u'L7/88') species(name=u'CH', atoms='H:1 C:1', thermo=(NASA([200.00, 1000.00], [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06, 3.16284200E-09, -1.40618030E-12, 7.06126460E+04, 2.08428410E+00]), NASA([1000.00, 6000.00], [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07, 5.92896750E-11, -3.34745010E-15, 7.09467690E+04, 7.40518290E+00])), note=u'IU3/03') species(name=u'CHV', atoms='H:1 C:1', thermo=(NASA([300.00, 1000.00], [ 3.20020200E+00, 2.07287500E-03, -5.13443100E-06, 5.73389000E-09, -1.95553300E-12, 1.03937140E+05, 3.33158700E+00]), NASA([1000.00, 5000.00], [ 2.19622300E+00, 2.34038100E-03, -7.05820100E-07, 9.00758200E-11, -3.85504000E-15, 1.04195590E+05, 9.17837300E+00])), note=u'073003') species(name=u'CH3O2H', atoms='H:4 C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 2.90540897E+00, 1.74994735E-02, 5.28243630E-06, -2.52827275E-08, 1.34368212E-11, -1.68894632E+04, 1.13741987E+01]), NASA([1000.00, 6000.00], [ 7.76538058E+00, 8.61499712E-03, -2.98006935E-06, 4.68638071E-10, -2.75339255E-14, -1.82979984E+04, -1.43992663E+01])), note=u'A7/05') species(name=u'CH3O2', atoms='H:3 C:1 O:2', thermo=(NASA([300.00, 1374.00], [ 1.97339205E+00, 1.53542340E-02, -6.37314891E-06, 3.19930565E-10, 2.82193915E-13, 2.54278835E+02, 1.69194215E+01]), NASA([1374.00, 5000.00], [ 6.47970487E+00, 7.44401080E-03, -2.52348555E-06, 3.89577296E-10, -2.25182399E-14, -1.56285441E+03, -8.19477074E+00]))) species(name=u'CH2O2H', atoms='H:3 C:1 O:2', thermo=(NASA([300.00, 1410.00], [ 2.88976454E+00, 2.09465776E-02, -1.75190772E-05, 7.27819787E-09, -1.18912344E-12, 6.12390620E+03, 1.23802076E+01]), NASA([1410.00, 5000.00], [ 9.24697852E+00, 4.60845541E-03, -1.53501472E-06, 2.34434830E-10, -1.34573106E-14, 4.11529953E+03, -2.11503248E+01])), note=u'9/1/12') species(name=u'CH3OH', atoms='H:4 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05, -7.58372926E-08, 2.80427550E-11, -2.56119736E+04, -8.97330508E-01]), NASA([1000.00, 6000.00], [ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06, 5.77448016E-10, -3.42182632E-14, -2.60028834E+04, 5.16758693E+00])), note=u'T06/02') species(name=u'CH3O', atoms='H:3 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, -4.73072089E-08, 1.86588420E-11, 1.29569760E+03, 6.57240864E+00]), NASA([1000.00, 6000.00], [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, 4.38090504E-10, -2.63537098E-14, 3.78111940E+02, -1.96680028E+00])), note=u'IU1/03') species(name=u'CH2OH', atoms='H:3 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.47834367E+00, -1.35070310E-03, 2.78484980E-05, -3.64869060E-08, 1.47907450E-11, -3.50072890E+03, 3.30913500E+00]), NASA([1000.00, 6000.00], [ 5.09314370E+00, 5.94761260E-03, -2.06497460E-06, 3.23008173E-10, -1.88125902E-14, -4.03409640E+03, -1.84691493E+00])), note=u'IU2/03') species(name=u'CH2O', atoms='H:2 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05, -3.79285237E-08, 1.31772641E-11, -1.43791953E+04, 6.02798058E-01]), NASA([1000.00, 6000.00], [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, 3.65975660E-10, -2.20149458E-14, -1.45486831E+04, 6.04207898E+00])), note=u'T5/11') species(name=u'HCO', atoms='H:1 C:1 O:1', thermo=(NASA([200.00, 1000.00], [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05, -1.34239995E-08, 4.37416208E-12, 3.87241185E+03, 3.30834869E+00]), NASA([1000.00, 6000.00], [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07, 1.05615948E-10, -7.43798261E-15, 3.65342928E+03, 3.58077056E+00])), note=u'T5/03') species(name=u'HCOH', atoms='H:2 C:1 O:1', thermo=(NASA([300.00, 1398.00], [-2.82157421E+00, 3.57331702E-02, -3.80861580E-05, 1.86205951E-08, -3.45957838E-12, 1.12956672E+04, 3.48487757E+01]), NASA([1398.00, 5000.00], [ 9.18749272E+00, 1.52011152E-03, -6.27603516E-07, 1.09727989E-10, -6.89655128E-15, 7.81364593E+03, -2.73434214E+01])), note=u'MAR94') species(name=u'HO2CHO', atoms='H:2 C:1 O:3', thermo=(NASA([300.00, 1378.00], [ 2.42464726E+00, 2.19706380E-02, -1.68705546E-05, 6.25612194E-09, -9.11645843E-13, -3.54828006E+04, 1.75027796E+01]), NASA([1378.00, 5000.00], [ 9.87503878E+00, 4.64663708E-03, -1.67230522E-06, 2.68624413E-10, -1.59595232E-14, -3.80502496E+04, -2.24939155E+01])), note=u'6/26/95THERM') species(name=u'HOCH2O2H', atoms='H:4 C:1 O:3', thermo=(NASA([300.00, 1398.00], [ 5.35189713E-01, 3.73266553E-02, -3.15299511E-05, 1.30352583E-08, -2.11473264E-12, -3.86609415E+04, 2.71776082E+01]), NASA([1398.00, 5000.00], [ 1.24531886E+01, 7.18221110E-03, -2.47029548E-06, 3.85611737E-10, -2.24774193E-14, -4.24862928E+04, -3.58745197E+01])), note=u'9/1/12') species(name=u'HOCH2O2', atoms='H:3 C:1 O:3', thermo=(NASA([300.00, 1377.00], [ 2.82068616E+00, 2.47857094E-02, -1.66186399E-05, 4.79633095E-09, -4.28087766E-13, -2.22077036E+04, 1.70599803E+01]), NASA([1377.00, 5000.00], [ 1.16406115E+01, 5.72826040E-03, -2.05362036E-06, 3.29070695E-10, -1.95188360E-14, -2.53505769E+04, -3.07332064E+01])), note=u'9/1/12') species(name=u'OCH2O2H', atoms='H:3 C:1 O:3', thermo=(NASA([300.00, 1418.00], [ 4.46349361E-01, 3.63049606E-02, -3.26130978E-05, 1.37050551E-08, -2.20872791E-12, -1.41972598E+04, 2.72960376E+01]), NASA([1418.00, 5000.00], [ 1.29622491E+01, 4.21948855E-03, -1.54275194E-06, 2.50413077E-10, -1.49855537E-14, -1.81326406E+04, -3.87016356E+01])), note=u'7/21/14THERM') species(name=u'HOCH2O', atoms='H:3 C:1 O:2', thermo=(NASA([300.00, 1452.00], [ 4.11183145E+00, 7.53850697E-03, 3.77337370E-06, -5.38746005E-09, 1.45615887E-12, -2.28023001E+04, 7.46807254E+00]), NASA([1452.00, 5000.00], [ 6.39521515E+00, 7.43673043E-03, -2.50422354E-06, 3.84879712E-10, -2.21778689E-14, -2.41108840E+04, -6.63865583E+00])), note=u'2/16/99THERM') species(name=u'O2CHO', atoms='H:1 C:1 O:3', thermo=(NASA([300.00, 1368.00], [ 3.96059309E+00, 1.06002279E-02, -5.25713351E-06, 1.01716726E-09, -2.87487602E-14, -1.73599383E+04, 1.17807483E+01]), NASA([1368.00, 5000.00], [ 7.24075139E+00, 4.63312951E-03, -1.63693995E-06, 2.59706693E-10, -1.52964699E-14, -1.87027618E+04, -6.49547212E+00])), note=u'6/26/95THERM') species(name=u'HOCHO', atoms='H:2 C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 3.89836160E+00, -3.55877950E-03, 3.55205380E-05, -4.38499590E-08, 1.71077690E-11, -4.67706090E+04, 7.34953970E+00]), NASA([1000.00, 6000.00], [ 4.61383160E+00, 6.44963640E-03, -2.29082510E-06, 3.67160470E-10, -2.18736750E-14, -4.75148500E+04, 8.47883830E-01])), note=u'L8/88') species(name=u'OCHO', atoms='H:1 C:1 O:2', thermo=(NASA([200.00, 1000.00], [ 4.68825921E+00, -4.14871834E-03, 2.55066010E-05, -2.84473900E-08, 1.04422559E-11, -1.69867041E+04, 4.28426480E+00]), NASA([1000.00, 6000.00], [ 4.14394211E+00, 5.59738818E-03, -1.99794019E-06, 3.16179193E-10, -1.85614483E-14, -1.72459887E+04, 5.07778617E+00])), note=u'ATCT/A') species(name=u'C2H6', atoms='H:6 C:2', thermo=(NASA([200.00, 1000.00], [ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05, -7.08466469E-08, 2.68685836E-11, -1.15222056E+04, 2.66678994E+00]), NASA([1000.00, 6000.00], [ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06, 8.77826544E-10, -5.23167531E-14, -1.24473499E+04, -9.68698313E-01])), note=u'G8/88') species(name=u'C2H5', atoms='H:5 C:2', thermo=(NASA([300.00, 1387.00], [ 1.32730217E+00, 1.76656753E-02, -6.14926558E-06, -3.01143466E-10, 4.38617775E-13, 1.34284028E+04, 1.71789216E+01]), NASA([1387.00, 5000.00], [ 5.88784390E+00, 1.03076793E-02, -3.46844396E-06, 5.32499257E-10, -3.06512651E-14, 1.15065499E+04, -8.49651771E+00])), note=u'8/4/4THERM') species(name=u'C2H5O2H', atoms='H:6 C:2 O:2', thermo=(NASA([300.00, 1390.00], [ 1.83755328E+00, 3.38053586E-02, -2.37548140E-05, 9.31974865E-09, -1.58003428E-12, -2.15814086E+04, 1.80977584E+01]), NASA([1390.00, 5000.00], [ 1.04823538E+01, 1.34779879E-02, -4.62179078E-06, 7.18618519E-10, -4.17307436E-14, -2.46578171E+04, -2.84294243E+01])), note=u'9/1/12') species(name=u'C2H5O2', atoms='H:5 C:2 O:2', thermo=(NASA([300.00, 1389.00], [ 3.90351912E+00, 2.22599212E-02, -1.01610079E-05, 1.71709751E-09, 1.88166738E-14, -5.09654081E+03, 8.98722750E+00]), NASA([1389.00, 5000.00], [ 9.50282570E+00, 1.20429839E-02, -4.09491581E-06, 6.33049241E-10, -3.66133788E-14, -7.37069391E+03, -2.21717130E+01])), note=u'9/1/12') species(name=u'C2H4', atoms='H:4 C:2', thermo=(NASA([300.00, 1392.00], [ 4.81118223E-01, 1.83778060E-02, -9.99633565E-06, 2.73211039E-09, -3.01837289E-13, 5.44386648E+03, 1.85867157E+01]), NASA([1392.00, 5000.00], [ 5.07061289E+00, 9.11140768E-03, -3.10506692E-06, 4.80733851E-10, -2.78321396E-14, 3.66391217E+03, -6.64501414E+00])), note=u'8/12/15') species(name=u'C2H3', atoms='H:3 C:2', thermo=(NASA([300.00, 1400.00], [ 1.25545094E+00, 1.57481597E-02, -1.12218328E-05, 4.50915682E-09, -7.74861577E-13, 3.47435574E+04, 1.69664043E+01]), NASA([1400.00, 5000.00], [ 4.99675415E+00, 6.55838271E-03, -2.20921909E-06, 3.39300272E-10, -1.95316926E-14, 3.34604382E+04, -3.01451097E+00])), note=u'8/12/15') species(name=u'CHOCHO', atoms='H:2 C:2 O:2', thermo=(NASA([300.00, 1386.00], [ 1.88105120E+00, 2.36386368E-02, -1.83443295E-05, 6.84842963E-09, -9.92733674E-13, -2.69280190E+04, 1.59154793E+01]), NASA([1386.00, 5000.00], [ 9.75438561E+00, 4.97645947E-03, -1.74410483E-06, 2.75586994E-10, -1.61969892E-14, -2.95832896E+04, -2.61878329E+01]))) species(name=u'C2H3OOH', atoms='H:4 C:2 O:2', thermo=(NASA([300.00, 1397.00], [ 1.35644398E+00, 3.37002447E-02, -2.75988500E-05, 1.14222854E-08, -1.89488886E-12, -5.49996692E+03, 1.98354466E+01]), NASA([1397.00, 5000.00], [ 1.15749951E+01, 8.09909174E-03, -2.81808668E-06, 4.42697954E-10, -2.58998042E-14, -8.84852664E+03, -3.43859117E+01])), note=u'4/18/8THERM') species(name=u'C2H3OO', atoms='H:3 C:2 O:2', thermo=(NASA([298.15, 1000.00], [ 1.09784776E+00, 2.95333237E-02, -2.27744360E-05, 7.20559155E-09, -3.07929092E-13, 1.13996101E+04, 2.13563583E+01]), NASA([1000.00, 2000.00], [ 6.04483828E+00, 1.45511127E-02, -7.50974622E-06, 1.83488280E-09, -1.66689681E-13, 1.01699244E+04, -3.71144913E+00]))) species(name=u'CHCHO', atoms='H:2 C:2 O:1', thermo=(NASA([298.15, 1000.00], [ 2.33256751E+00, 1.62952986E-02, -9.72052177E-06, 5.15124155E-10, 1.03836514E-12, 2.96585452E+04, 1.39904923E+01]), NASA([1000.00, 2000.00], [ 4.92632910E+00, 9.71712147E-03, -5.54855980E-06, 1.53068537E-09, -1.64742462E-13, 2.89499494E+04, 5.27874677E-01]))) species(name=u'C2H2', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, 1.39396761E+01]), NASA([1000.00, 6000.00], [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, -3.99838194E+00])), note=u'G1/91') species(name=u'C2H', atoms='H:1 C:2', thermo=(NASA([200.00, 1000.00], [ 2.89867676E+00, 1.32988489E-02, -2.80733327E-05, 2.89484755E-08, -1.07502351E-11, 6.70616050E+04, 6.18547632E+00]), NASA([1000.00, 6000.00], [ 3.66270248E+00, 3.82492252E-03, -1.36632500E-06, 2.13455040E-10, -1.23216848E-14, 6.71683790E+04, 3.92205792E+00])), note=u'T5/10') species(name=u'H2CC', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 3.28154830E+00, 6.97647910E-03, -2.38552440E-06, -1.21044320E-09, 9.81895450E-13, 4.86217940E+04, 5.92039100E+00]), NASA([1000.00, 6000.00], [ 4.27803400E+00, 4.75628040E-03, -1.63010090E-06, 2.54628060E-10, -1.48863790E-14, 4.83166880E+04, 6.40237010E-01])), note=u'L12/89') species(name=u'C2H5OH', atoms='H:6 C:2 O:1', thermo=(NASA([300.00, 1402.00], [ 2.15805861E-01, 2.95228396E-02, -1.68271048E-05, 4.49484797E-09, -4.02451543E-13, -2.94851823E+04, 2.45725052E+01]), NASA([1402.00, 5000.00], [ 8.14483865E+00, 1.28314052E-02, -4.29052743E-06, 6.55971721E-10, -3.76506611E-14, -3.24005526E+04, -1.86241126E+01])), note=u'8/12/15') species(name=u'C2H5O', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1467.00], [ 2.90353584E+00, 1.77256708E-02, -2.69624757E-06, -3.45830533E-09, 1.25224784E-12, -3.28930290E+03, 1.13545591E+01]), NASA([1467.00, 5000.00], [ 8.19120635E+00, 1.10391986E-02, -3.75270536E-06, 5.80275784E-10, -3.35735146E-14, -5.66847208E+03, -1.90131344E+01])), note=u'8/12/15') species(name=u'PC2H4OH', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1395.00], [ 2.59479867E+00, 2.27100669E-02, -1.39473846E-05, 4.70095591E-09, -6.90044236E-13, -4.91486975E+03, 1.43240718E+01]), NASA([1395.00, 5000.00], [ 8.06750150E+00, 1.06143554E-02, -3.57999360E-06, 5.50363760E-10, -3.17051769E-14, -6.92747939E+03, -1.53833428E+01])), note=u'8/12/15') species(name=u'SC2H4OH', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1385.00], [ 1.46281093E+00, 2.39193995E-02, -1.30667185E-05, 3.10615465E-09, -1.85896007E-13, -8.00790323E+03, 1.92547092E+01]), NASA([1385.00, 5000.00], [ 8.15007136E+00, 1.02549305E-02, -3.40137764E-06, 5.17509965E-10, -2.96128942E-14, -1.05014386E+04, -1.73134615E+01])), note=u'8/12/15') species(name=u'O2C2H4OH', atoms='H:5 C:2 O:3', thermo=(NASA([300.00, 1506.00], [ 7.04009800E+00, 1.59564166E-02, 2.21097416E-06, -7.05197355E-09, 2.08266026E-12, -2.24524432E+04, -1.75361758E+00]), NASA([1506.00, 5000.00], [ 1.27503881E+01, 1.11514325E-02, -3.83473891E-06, 5.98155829E-10, -3.48372108E-14, -2.52770876E+04, -3.54317608E+01])), note=u'9/1/12THERM') species(name=u'C2H4O2H', atoms='H:5 C:2 O:2', thermo=(NASA([300.00, 1389.00], [ 2.75788364E+00, 2.88271987E-02, -2.08302264E-05, 8.47401397E-09, -1.48617610E-12, 3.00153893E+03, 1.59921711E+01]), NASA([1389.00, 5000.00], [ 1.00590614E+01, 1.13378955E-02, -3.89403387E-06, 6.06090687E-10, -3.52212353E-14, 4.24048653E+02, -2.32086536E+01])), note=u'9/1/12') species(name=u'C2H4O1-2', atoms='H:4 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 3.75905320E+00, -9.44121800E-03, 8.03097210E-05, -1.00807880E-07, 4.00399210E-11, -7.56081430E+03, 7.84974750E+00]), NASA([1000.00, 6000.00], [ 5.48876410E+00, 1.20461900E-02, -4.33369310E-06, 7.00283110E-10, -4.19490880E-14, -9.18042510E+03, -7.07996050E+00])), note=u'L8/88') species(name=u'C2H3O1-2', atoms='H:3 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 3.58349017E+00, -6.02275805E-03, 6.32426867E-05, -8.18540707E-08, 3.30444505E-11, 1.85681353E+04, 9.59725926E+00]), NASA([1000.00, 6000.00], [ 5.60158035E+00, 9.17613962E-03, -3.28028902E-06, 5.27903888E-10, -3.15362241E-14, 1.71446252E+04, -5.47228512E+00])), note=u'A1/05') species(name=u'CH3CHO', atoms='H:4 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, 4.10301590E+00]), NASA([1000.00, 6000.00], [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, -3.48079170E+00])), note=u'L8/88') species(name=u'CH3CO', atoms='H:3 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, 7.86176820E+00]), NASA([1000.00, 6000.00], [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, -1.67575580E+00])), note=u'IU2/03') species(name=u'CH2CHO', atoms='H:3 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.79502600E+00, 1.01099472E-02, 1.61750645E-05, -3.10303145E-08, 1.39436139E-11, 1.62944975E+02, 1.23646657E+01]), NASA([1000.00, 6000.00], [ 6.53928338E+00, 7.80238629E-03, -2.76413612E-06, 4.42098906E-10, -2.62954290E-14, -1.18858659E+03, -8.72091393E+00])), note=u'T03/10') species(name=u'O2CH2CHO', atoms='H:3 C:2 O:3', thermo=(NASA([300.00, 1393.00], [-1.29465843E+00, 4.44936393E-02, -4.26577074E-05, 2.07391950E-08, -3.96828771E-12, -1.18275628E+04, 3.60778797E+01]), NASA([1393.00, 5000.00], [ 1.11807543E+01, 9.14479256E-03, -3.15089833E-06, 4.91944238E-10, -2.86639180E-14, -1.55790331E+04, -2.87892740E+01])), note=u'BOZ_03') species(name=u'HO2CH2CO', atoms='H:3 C:2 O:3', thermo=(NASA([300.00, 1386.00], [ 2.22681686E+00, 3.56781380E-02, -3.26401909E-05, 1.47651988E-08, -2.64794380E-12, -1.18735095E+04, 1.91581197E+01]), NASA([1386.00, 5000.00], [ 1.04146322E+01, 1.12680116E-02, -5.17494839E-06, 1.00333285E-09, -6.68165911E-14, -1.40955672E+04, -2.27894400E+01])), note=u'BOZ_03') species(name=u'C2H3OH', atoms='H:4 C:2 O:1', thermo=(NASA([300.00, 1410.00], [-1.27972260E-01, 3.38506073E-02, -3.30644935E-05, 1.64858739E-08, -3.19935455E-12, -1.59914544E+04, 2.30438601E+01]), NASA([1410.00, 5000.00], [ 8.32598158E+00, 8.03387281E-03, -2.63928405E-06, 3.98410726E-10, -2.26551155E-14, -1.83221436E+04, -2.02080305E+01])), note=u'2/3/9THERM') species(name=u'C2H2OH', atoms='H:3 C:2 O:1', thermo=(NASA([300.00, 1401.00], [ 6.41642616E-01, 2.61903633E-02, -2.30385370E-05, 1.02804704E-08, -1.81971416E-12, 1.48276951E+04, 2.06750999E+01]), NASA([1401.00, 5000.00], [ 8.20268447E+00, 5.92989165E-03, -1.99194448E-06, 3.05794341E-10, -1.76114732E-14, 1.24881328E+04, -1.89670436E+01]))) species(name=u'CH2CO', atoms='H:2 C:2 O:1', thermo=(NASA([300.00, 1000.00], [ 1.81422511E+00, 1.99008590E-02, -2.21416008E-05, 1.45028521E-08, -3.98877068E-12, -7.05394926E+03, 1.36079359E+01]), NASA([1000.00, 5000.00], [ 5.35869367E+00, 6.95641586E-03, -2.64802637E-06, 4.65067592E-10, -3.08641820E-14, -7.90294013E+03, -3.98525731E+00]))) species(name=u'HCCO', atoms='H:1 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 1.87607969E+00, 2.21205418E-02, -3.58869325E-05, 3.05402541E-08, -1.01281069E-11, 2.01633840E+04, 1.36968290E+01]), NASA([1000.00, 6000.00], [ 5.91479333E+00, 3.71408730E-03, -1.30137010E-06, 2.06473345E-10, -1.21476759E-14, 1.93596301E+04, -5.50567269E+00])), note=u'T4/09') species(name=u'HCCOH', atoms='H:2 C:2 O:1', thermo=(NASA([200.00, 1000.00], [ 2.05541154E+00, 2.52003372E-02, -3.80821654E-05, 3.09890632E-08, -9.89799902E-12, 9.76872113E+03, 1.22271534E+01]), NASA([1000.00, 6000.00], [ 6.37509678E+00, 5.49429011E-03, -1.88136576E-06, 2.93803536E-10, -1.71771901E-14, 8.93277676E+03, -8.24498007E+00])), note=u'T12/09') species(name=u'CH3CO3H', atoms='H:4 C:2 O:3', thermo=(NASA([300.00, 1391.00], [ 2.24135876E+00, 3.37963514E-02, -2.53887482E-05, 9.67583587E-09, -1.49266157E-12, -4.24677831E+04, 1.70668133E+01]), NASA([1391.00, 5000.00], [ 1.25060485E+01, 9.47789695E-03, -3.30402246E-06, 5.19630793E-10, -3.04233568E-14, -4.59856703E+04, -3.79195947E+01])), note=u'6/26/95THERM') species(name=u'CH3CO3', atoms='H:3 C:2 O:3', thermo=(NASA([300.00, 1391.00], [ 3.60373432E+00, 2.70080341E-02, -2.08293438E-05, 8.50541104E-09, -1.43846110E-12, -2.34205171E+04, 1.12014914E+01]), NASA([1391.00, 5000.00], [ 1.12522498E+01, 8.33652672E-03, -2.89014530E-06, 4.52781734E-10, -2.64354456E-14, -2.60238584E+04, -2.96370457E+01])), note=u'4/3/0THERM') species(name=u'CH3CO2', atoms='H:3 C:2 O:2', thermo=(NASA([300.00, 1395.00], [ 1.37440768E+00, 2.49115604E-02, -1.74308894E-05, 6.24799508E-09, -9.09516835E-13, -2.72330150E+04, 1.81405454E+01]), NASA([1395.00, 5000.00], [ 8.54059736E+00, 8.32951214E-03, -2.84722010E-06, 4.41927196E-10, -2.56373394E-14, -2.97290678E+04, -2.03883545E+01])), note=u'2/14/95THERM') species(name=u'CH3OCH3', atoms='H:6 C:2 O:1', thermo=(NASA([300.00, 1999.00], [ 2.05597390E+00, 2.07019456E-02, -5.00382376E-06, -1.62279885E-09, 6.84330155E-13, -2.35494445E+04, 1.45029944E+01]), NASA([1999.00, 5000.00], [ 6.03232751E+00, 1.56155270E-02, -5.50761030E-06, 8.75666140E-10, -5.17180562E-14, -2.52690354E+04, -8.25885183E+00])), note=u'2/11/14THERM') species(name=u'CH3OCH2', atoms='H:5 C:2 O:1', thermo=(NASA([300.00, 1395.00], [ 1.58874948E+00, 2.24414123E-02, -1.19434933E-05, 3.37160213E-09, -4.15077249E-13, -1.37208255E+03, 1.87548958E+01]), NASA([1395.00, 5000.00], [ 6.62621974E+00, 1.22219496E-02, -4.12416696E-06, 6.34127512E-10, -3.65317390E-14, -3.33965890E+03, -8.95305753E+00])), note=u'2/11/14THERM') species(name=u'CH3OCH2O2H', atoms='H:6 C:2 O:3', thermo=(NASA([300.00, 1404.00], [ 1.05786981E+00, 4.36787095E-02, -3.46383899E-05, 1.44808830E-08, -2.46100643E-12, -3.68851076E+04, 2.43391936E+01]), NASA([1404.00, 5000.00], [ 1.28159161E+01, 1.34818095E-02, -4.50397729E-06, 6.88229286E-10, -3.94883680E-14, -4.06745921E+04, -3.78047802E+01])), note=u'2/12/14THERM') species(name=u'CH3OCH2O2', atoms='H:5 C:2 O:3', thermo=(NASA([300.00, 1441.00], [ 3.39930541E+00, 3.09460407E-02, -1.92548181E-05, 5.76033887E-09, -6.16081571E-13, -2.04433218E+04, 1.39429608E+01]), NASA([1441.00, 5000.00], [ 1.19179361E+01, 1.19412867E-02, -3.93526185E-06, 5.95756132E-10, -3.39597705E-14, -2.34231833E+04, -3.20096863E+01])), note=u'2/12/14THERM') species(name=u'CH2OCH2O2H', atoms='H:5 C:2 O:3', thermo=(NASA([300.00, 1418.00], [ 1.62245477E-01, 4.76101093E-02, -4.52046954E-05, 2.18379311E-08, -4.11295947E-12, -1.46498100E+04, 2.98253164E+01]), NASA([1418.00, 5000.00], [ 1.23892901E+01, 1.11758961E-02, -3.59249095E-06, 5.34196366E-10, -3.00536541E-14, -1.80551598E+04, -3.29576862E+01])), note=u'2/12/14THERM') species(name=u'O2CH2OCH2O2H', atoms='H:5 C:2 O:5', thermo=(NASA([300.00, 1433.00], [ 2.39977678E+00, 5.39881943E-02, -4.87969524E-05, 2.19792134E-08, -3.86106979E-12, -3.37824638E+04, 2.30683371E+01]), NASA([1433.00, 5000.00], [ 1.77378326E+01, 1.13589899E-02, -3.67382539E-06, 5.49255712E-10, -3.10405899E-14, -3.82903058E+04, -5.66609932E+01])), note=u'2/12/14ERM') species(name=u'HO2CH2OCHO', atoms='H:4 C:2 O:4', thermo=(NASA([300.00, 1386.00], [ 1.21909586E+00, 4.28858235E-02, -3.17634222E-05, 1.11542676E-08, -1.49753153E-12, -5.79287926E+04, 2.49759193E+01]), NASA([1386.00, 5000.00], [ 1.57136128E+01, 9.64430166E-03, -3.44136025E-06, 5.49722196E-10, -3.25360322E-14, -6.29409094E+04, -5.29505242E+01])), note=u'2/12/14THERM') species(name=u'OCH2OCHO', atoms='H:3 C:2 O:3', thermo=(NASA([300.00, 1523.00], [ 1.89539692E+00, 2.74118545E-02, -1.36476090E-05, 1.26325603E-09, 5.17970476E-13, -4.27879440E+04, 2.02333278E+01]), NASA([1523.00, 5000.00], [ 1.24013200E+01, 7.83738243E-03, -2.82992688E-06, 4.55558739E-10, -2.71061389E-14, -4.68453470E+04, -3.78084549E+01])), note=u'5/29/14THERM') species(name=u'HOCH2OCO', atoms='H:3 C:2 O:3', thermo=(NASA([300.00, 1443.00], [ 5.95255071E+00, 8.42196282E-03, 1.36741678E-05, -1.46786275E-08, 3.84143533E-12, -4.44470269E+04, 2.85657217E+00]), NASA([1443.00, 5000.00], [ 1.11498410E+01, 9.34736520E-03, -3.35541548E-06, 5.38037115E-10, -3.19260183E-14, -4.75012119E+04, -2.95983867E+01])), note=u'5/29/14THERM') species(name=u'CH3OCH2O', atoms='H:5 C:2 O:2', thermo=(NASA([300.00, 1523.00], [ 5.63414373E+00, 8.92830283E-03, 1.37225633E-05, -1.40497059E-08, 3.54625624E-12, -2.22825214E+04, 1.93588846E+00]), NASA([1523.00, 5000.00], [ 9.81288609E+00, 1.21313106E-02, -4.30285768E-06, 6.84443177E-10, -4.03862658E-14, -2.50760742E+04, -2.51866352E+01])), note=u'5/15/14THERM') species(name=u'CH3OCHO', atoms='H:4 C:2 O:2', thermo=(NASA([200.00, 1000.00], [ 5.96757028E+00, -9.38085425E-03, 7.07648417E-05, -8.29932227E-08, 3.13522917E-11, -4.55713267E+04, 7.50341113E-01]), NASA([1000.00, 6000.00], [ 6.33360880E+00, 1.34851485E-02, -4.84305805E-06, 7.81719241E-10, -4.67917447E-14, -4.68316521E+04, -6.91542601E+00])), note=u'T6/08') species(name=u'CH3OCO', atoms='H:3 C:2 O:2', thermo=(NASA([300.00, 1601.00], [ 4.16215406E+00, 1.38037511E-02, -3.08486109E-07, -4.56430814E-09, 1.46909632E-12, -2.10130301E+04, 8.64301044E+00]), NASA([1601.00, 5000.00], [ 9.73659803E+00, 7.42432713E-03, -2.65641779E-06, 4.25031143E-10, -2.51824924E-14, -2.36015721E+04, -2.36353471E+01])), note=u'5/8/3THERM') species(name=u'CH2OCHO', atoms='H:3 C:2 O:2', thermo=(NASA([300.00, 1442.00], [ 2.31031671E+00, 1.80474065E-02, -2.71519637E-06, -4.60918579E-09, 1.70037078E-12, -2.02910878E+04, 1.71549722E+01]), NASA([1442.00, 5000.00], [ 1.00960096E+01, 7.19887066E-03, -2.59813465E-06, 4.18110812E-10, -2.48723387E-14, -2.36389018E+04, -2.71144175E+01])), note=u'4/15/8THERM') species(name=u'C3H8', atoms='H:8 C:3', thermo=(NASA([300.00, 1390.00], [ 2.40878470E-01, 3.39548599E-02, -1.60930874E-05, 2.83480628E-09, 2.78195172E-14, -1.40362853E+04, 2.16500800E+01]), NASA([1390.00, 5000.00], [ 9.15541310E+00, 1.72574139E-02, -5.85614868E-06, 9.04190155E-10, -5.22523772E-14, -1.75762439E+04, -2.77418510E+01])), note=u'8/12/15') species(name=u'IC3H7', atoms='H:7 C:3', thermo=(NASA([298.00, 1000.00], [-8.97467137E-01, 4.15744022E-02, -4.94778349E-05, 4.56493655E-08, -1.79085437E-11, 9.93950407E+03, 2.92641758E+01]), NASA([1000.00, 6000.00], [ 6.70775549E+00, 1.74048076E-02, -6.07615926E-06, 9.60084351E-10, -5.65656490E-14, 7.55377821E+03, -1.03686516E+01])), note=u'8/12/15') species(name=u'NC3H7', atoms='H:7 C:3', thermo=(NASA([298.00, 1000.00], [-2.20120865E+00, 5.29641653E-02, -7.23640506E-05, 6.36996940E-08, -2.29332581E-11, 1.15130744E+04, 3.43669174E+01]), NASA([1000.00, 6000.00], [ 7.48614243E+00, 1.65769478E-02, -5.74876481E-06, 9.04103694E-10, -5.30867231E-14, 8.93710008E+03, -1.42595379E+01])), note=u'8/12/15') species(name=u'NC3H7O2H', atoms='H:8 C:3 O:2', thermo=(NASA([300.00, 1392.00], [ 1.35815897E+00, 4.56683952E-02, -2.91646368E-05, 9.41701313E-09, -1.22337394E-12, -2.41528416E+04, 2.23322825E+01]), NASA([1392.00, 5000.00], [ 1.42246236E+01, 1.74340964E-02, -5.97063522E-06, 9.27753851E-10, -5.38585168E-14, -2.88159737E+04, -4.74357865E+01])), note=u'8/12/15') species(name=u'NC3H7O2', atoms='H:7 C:3 O:2', thermo=(NASA([300.00, 1390.00], [ 2.13311681E+00, 3.96692045E-02, -2.37570127E-05, 6.96020417E-09, -7.82576856E-13, -7.46687112E+03, 1.92444565E+01]), NASA([1390.00, 5000.00], [ 1.32753283E+01, 1.61303126E-02, -5.52348308E-06, 8.58197168E-10, -4.98172586E-14, -1.16032968E+04, -4.15091215E+01])), note=u'8/12/15') species(name=u'IC3H7O2H', atoms='H:8 C:3 O:2', thermo=(NASA([300.00, 1405.00], [ 1.77384705E+00, 4.75813498E-02, -3.43745304E-05, 1.31405381E-08, -2.06922904E-12, -2.63458844E+04, 1.77669753E+01]), NASA([1405.00, 5000.00], [ 1.44896107E+01, 1.68268026E-02, -5.67601391E-06, 8.72850837E-10, -5.02993991E-14, -3.06478491E+04, -5.01352281E+01])), note=u'8/12/15') species(name=u'IC3H7O2', atoms='H:7 C:3 O:2', thermo=(NASA([300.00, 1407.00], [ 2.58517502E+00, 4.16107259E-02, -2.92193877E-05, 1.08614807E-08, -1.66312005E-12, -9.67013161E+03, 1.44731300E+01]), NASA([1407.00, 5000.00], [ 1.35268120E+01, 1.54306581E-02, -5.17464218E-06, 7.92548669E-10, -4.55415379E-14, -1.33946348E+04, -4.40461451E+01])), note=u'8/12/15') species(name=u'NC3H7O', atoms='H:7 C:3 O:1', thermo=(NASA([300.00, 1386.00], [ 2.57486880E+00, 3.07100600E-02, -1.20048836E-05, 3.40807108E-12, 7.25275283E-13, -6.20913350E+03, 1.45966401E+01]), NASA([1386.00, 5000.00], [ 1.15279177E+01, 1.53775991E-02, -5.23946272E-06, 8.11382512E-10, -4.69927603E-14, -9.85099867E+03, -3.54233008E+01])), note=u'8/12/15') species(name=u'IC3H7O', atoms='H:7 C:3 O:1', thermo=(NASA([300.00, 1527.00], [ 2.36108410E+00, 3.45650027E-02, -1.94579631E-05, 4.71536901E-09, -2.64704937E-13, -8.28791395E+03, 1.33112436E+01]), NASA([1527.00, 5000.00], [ 1.19648494E+01, 1.42943974E-02, -4.71413211E-06, 7.14027066E-10, -4.07161162E-14, -1.17519389E+04, -3.88860959E+01])), note=u'8/12/15') species(name=u'C3H6OOH1-2', atoms='H:7 C:3 O:2', thermo=(NASA([300.00, 1387.00], [ 2.83631132E+00, 3.88229894E-02, -2.47944364E-05, 7.85644898E-09, -9.58634300E-13, -1.26002528E+03, 1.72549973E+01]), NASA([1387.00, 5000.00], [ 1.38088686E+01, 1.43845650E-02, -4.74440961E-06, 7.19308280E-10, -4.10654123E-14, -5.14352831E+03, -4.20210765E+01])), note=u'9/1/12') species(name=u'C3H6OOH1-3', atoms='H:7 C:3 O:2', thermo=(NASA([300.00, 1401.00], [ 1.74271107E+00, 4.53733504E-02, -3.57580373E-05, 1.48540053E-08, -2.49981756E-12, 2.32580844E+02, 2.20973041E+01]), NASA([1401.00, 5000.00], [ 1.39130757E+01, 1.40218463E-02, -4.55921149E-06, 6.84182417E-10, -3.87696213E-14, -3.65650518E+03, -4.21532559E+01])), note=u'9/1/12') species(name=u'C3H6OOH2-1', atoms='H:7 C:3 O:2', thermo=(NASA([300.00, 1393.00], [ 2.38465746E+00, 4.42928555E-02, -3.50977087E-05, 1.53695144E-08, -2.81167824E-12, -1.80979612E+03, 1.69923285E+01]), NASA([1393.00, 5000.00], [ 1.36645362E+01, 1.54329764E-02, -5.29285952E-06, 8.23001262E-10, -4.77931121E-14, -5.58295862E+03, -4.28758364E+01])), note=u'9/1/12') species(name=u'C3H6OOH1-2O2', atoms='H:7 C:3 O:4', thermo=(NASA([300.00, 1404.00], [ 3.99085043E+00, 5.31865338E-02, -4.28597948E-05, 1.77187019E-08, -2.92768695E-12, -2.02143526E+04, 1.34150719E+01]), NASA([1404.00, 5000.00], [ 1.91044980E+01, 1.44076100E-02, -4.72127814E-06, 7.12631642E-10, -4.05578490E-14, -2.50270510E+04, -6.63747978E+01])), note=u'9/1/12') species(name=u'C3H6OOH1-3O2', atoms='H:7 C:3 O:4', thermo=(NASA([300.00, 1416.00], [ 5.56933350E+00, 4.68523421E-02, -3.58917784E-05, 1.43314525E-08, -2.29776083E-12, -1.86065694E+04, 7.18655005E+00]), NASA([1416.00, 5000.00], [ 1.81661664E+01, 1.47644887E-02, -4.74842743E-06, 7.06972467E-10, -3.98305587E-14, -2.26256376E+04, -5.93719393E+01])), note=u'9/1/12') species(name=u'C3H6OOH2-1O2', atoms='H:7 C:3 O:4', thermo=(NASA([300.00, 1404.00], [ 3.99085043E+00, 5.31865338E-02, -4.28597948E-05, 1.77187019E-08, -2.92768695E-12, -2.02143526E+04, 1.34150719E+01]), NASA([1404.00, 5000.00], [ 1.91044980E+01, 1.44076100E-02, -4.72127814E-06, 7.12631642E-10, -4.05578490E-14, -2.50270510E+04, -6.63747978E+01])), note=u'9/1/12') species(name=u'C3KET12', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1385.00], [ 1.03882879E+00, 5.34180080E-02, -4.47684141E-05, 1.94651680E-08, -3.45055244E-12, -3.70308881E+04, 2.56511209E+01]), NASA([1385.00, 5000.00], [ 1.70187760E+01, 1.32097361E-02, -4.67054741E-06, 7.41411770E-10, -4.36869787E-14, -4.23572589E+04, -5.92615939E+01])), note=u'10/17/12') species(name=u'C3KET13', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1508.00], [ 4.74956819E+00, 3.14080991E-02, -6.83838427E-06, -5.67123901E-09, 2.27686972E-12, -3.51924570E+04, 9.83753744E+00]), NASA([1508.00, 5000.00], [ 1.73612692E+01, 1.32330813E-02, -4.75332110E-06, 7.62529227E-10, -4.52613717E-14, -4.06248060E+04, -6.17768199E+01])), note=u'10/17/12') species(name=u'C3H51-2,3OOH', atoms='H:7 C:3 O:4', thermo=(NASA([300.00, 1386.00], [ 2.55619708E+00, 6.13504487E-02, -5.23205391E-05, 2.28208029E-08, -4.02231508E-12, -1.31353414E+04, 2.21043799E+01]), NASA([1386.00, 5000.00], [ 2.12378169E+01, 1.39519596E-02, -4.94539222E-06, 7.86381389E-10, -4.63925564E-14, -1.92864584E+04, -7.69636561E+01])), note=u'8/26/3THRM') species(name=u'C3H52-1,3OOH', atoms='H:7 C:3 O:4', thermo=(NASA([300.00, 1379.00], [ 4.12253742E+00, 5.19553611E-02, -3.83733727E-05, 1.45851637E-08, -2.29820536E-12, -1.22759164E+04, 1.48367359E+01]), NASA([1379.00, 5000.00], [ 2.02817964E+01, 1.48155431E-02, -5.25503386E-06, 8.35963453E-10, -4.93308915E-14, -1.80085066E+04, -7.22688262E+01])), note=u'8/26/3THRM') species(name=u'C3H5O1-2OOH-3', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1432.00], [-3.25001215E+00, 6.65787151E-02, -6.18859778E-05, 2.84638649E-08, -5.08511634E-12, -2.22371240E+04, 4.30381280E+01]), NASA([1432.00, 5000.00], [ 1.57042382E+01, 1.30255692E-02, -4.23544254E-06, 6.35555595E-10, -3.60110207E-14, -2.77269333E+04, -5.51895464E+01])), note=u'10/13THER') species(name=u'C3H5O1-3OOH-2', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1434.00], [-4.43959178E+00, 7.16532928E-02, -7.15032351E-05, 3.51737842E-08, -6.63682938E-12, -2.27250412E+04, 4.56394038E+01]), NASA([1434.00, 5000.00], [ 1.44493479E+01, 1.36372560E-02, -4.25836513E-06, 6.20006211E-10, -3.43451580E-14, -2.77372360E+04, -5.06099103E+01])), note=u'10/13THER') species(name=u'C3H6O1-2', atoms='H:6 C:3 O:1', thermo=(NASA([200.00, 1000.00], [ 3.42806676E+00, 6.25176642E-03, 6.13196311E-05, -8.60387185E-08, 3.51371393E-11, -1.28446646E+04, 1.04244994E+01]), NASA([1000.00, 6000.00], [ 8.01491079E+00, 1.73919953E-02, -6.26027968E-06, 1.01188256E-09, -6.06239111E-14, -1.51980838E+04, -1.88279964E+01])), note=u'A01/05') species(name=u'C3H6O1-3', atoms='H:6 C:3 O:1', thermo=(NASA([200.00, 1000.00], [ 5.15283752E+00, -1.86401716E-02, 1.29980652E-04, -1.58629974E-07, 6.20668783E-11, -1.13243512E+04, 4.73561224E+00]), NASA([1000.00, 6000.00], [ 6.80716906E+00, 1.88824545E-02, -6.79082475E-06, 1.09713919E-09, -6.57154952E-14, -1.36547629E+04, -1.35382154E+01])), note=u'A11/04') species(name=u'C3H6', atoms='H:6 C:3', thermo=(NASA([298.00, 1000.00], [-1.54606737E+00, 4.36553128E-02, -5.61392417E-05, 4.98421927E-08, -1.84798923E-11, 2.07056233E+03, 2.99232495E+01]), NASA([1000.00, 6000.00], [ 6.59032304E+00, 1.52592866E-02, -5.30369441E-06, 8.35510888E-10, -4.91215549E-14, -2.47481113E+02, -1.15748238E+01])), note=u'8/12/15') species(name=u'C3H5-A', atoms='H:5 C:3', thermo=(NASA([298.00, 1000.00], [-3.32899442E+00, 5.38423469E-02, -7.65500752E-05, 6.35512285E-08, -2.14283003E-11, 2.03420628E+04, 3.68038362E+01]), NASA([1000.00, 6000.00], [ 7.37604097E+00, 1.23449782E-02, -4.26463882E-06, 6.69045835E-10, -3.92202554E-14, 1.77332960E+04, -1.61758204E+01])), note=u'8/12/15') species(name=u'C3H5-S', atoms='H:5 C:3', thermo=(NASA([300.00, 1390.00], [ 1.61793372E+00, 2.44803904E-02, -1.41856503E-05, 4.16402233E-09, -4.90904795E-13, 3.04291037E+04, 1.66341443E+01]), NASA([1390.00, 5000.00], [ 7.95954498E+00, 1.11163183E-02, -3.75197834E-06, 5.77246260E-10, -3.32768957E-14, 2.80567891E+04, -1.79800372E+01])), note=u'8/12/15') species(name=u'C3H5-T', atoms='H:5 C:3', thermo=(NASA([300.00, 1376.00], [ 2.29256998E+00, 1.98527646E-02, -6.42635654E-06, -5.90016395E-10, 5.05491095E-13, 2.85773377E+04, 1.39407124E+01]), NASA([1376.00, 5000.00], [ 7.69949212E+00, 1.17803985E-02, -4.07791749E-06, 6.38119222E-10, -3.72229675E-14, 2.61747145E+04, -1.68305890E+01])), note=u'8/12/15') species(name=u'CC3H6', atoms='H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 2.83278674E+00, -5.21028618E-03, 9.29583210E-05, -1.22753194E-07, 4.99191366E-11, 5.19520048E+03, 1.08306333E+01]), NASA([1000.00, 6000.00], [ 6.21663437E+00, 1.65393591E-02, -5.90075838E-06, 9.48095199E-10, -5.65661522E-14, 2.95937491E+03, -1.36041009E+01]))) species(name=u'C3H5O', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1402.00], [ 8.24068673E-01, 3.46749909E-02, -2.51786795E-05, 9.56781953E-09, -1.48085302E-12, 1.04203725E+04, 2.28283070E+01]), NASA([1402.00, 5000.00], [ 1.02638186E+01, 1.17609932E-02, -3.89837957E-06, 5.92650815E-10, -3.38867417E-14, 7.25938472E+03, -2.75108651E+01])), note=u'KPS12') species(name=u'CH2CHOCH2', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1384.00], [ 1.15350351E+00, 3.51253596E-02, -2.50071619E-05, 9.00715632E-09, -1.32376643E-12, 1.08300872E+04, 2.10606652E+01]), NASA([1384.00, 5000.00], [ 1.20076931E+01, 1.05055204E-02, -3.69920541E-06, 5.85629983E-10, -3.44431587E-14, 6.97311613E+03, -3.75189859E+01])), note=u'8/8/15') species(name=u'CH3CHCHO', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1424.00], [ 1.47166733E+00, 2.69251618E-02, -1.00248013E-05, -1.13421435E-09, 1.03416658E-12, -4.04142023E+03, 1.88722472E+01]), NASA([1424.00, 5000.00], [ 1.06781476E+01, 1.12805711E-02, -3.89010759E-06, 6.07617268E-10, -3.54120848E-14, -7.73234209E+03, -3.24971238E+01]))) species(name=u'AC4H7OOH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1395.00], [ 1.33470633E+00, 5.27831440E-02, -3.58861360E-05, 1.32495013E-08, -2.06619289E-12, -8.87891782E+03, 2.43857336E+01]), NASA([1395.00, 5000.00], [ 1.47661443E+01, 2.12235231E-02, -7.09403390E-06, 1.08423759E-09, -6.22145708E-14, -1.35617411E+04, -4.77449138E+01])), note=u'6/17/13THERM') species(name=u'C3H6OH1-2', atoms='H:7 C:3 O:1', thermo=(NASA([300.00, 1395.00], [ 5.05207596E-01, 3.63869988E-02, -2.15530901E-05, 6.45584786E-09, -7.71267046E-13, -9.26980840E+03, 2.79804349E+01]), NASA([1395.00, 5000.00], [ 1.00338281E+01, 1.60227373E-02, -5.41658448E-06, 8.34191172E-10, -4.81215988E-14, -1.27912397E+04, -2.39034395E+01])), note=u'9/1/12') species(name=u'CH3CHCO', atoms='H:4 C:3 O:1', thermo=(NASA([300.00, 1400.00], [ 1.48380119E+00, 3.22203013E-02, -2.70250033E-05, 1.20499164E-08, -2.18365931E-12, -1.15276540E+04, 1.71552068E+01]), NASA([1400.00, 5000.00], [ 1.00219123E+01, 9.56966300E-03, -3.26221644E-06, 5.05231706E-10, -2.92593257E-14, -1.42482738E+04, -2.77829973E+01])), note=u'03/03/95THERM') species(name=u'AC3H5OOH', atoms='H:6 C:3 O:2', thermo=(NASA([298.00, 1000.00], [ 3.18124993E+00, 4.35233041E-02, -5.16277353E-05, 4.32011427E-08, -1.57714983E-11, -7.63521503E+03, 1.21725683E+01]), NASA([1000.00, 6000.00], [ 1.20838649E+01, 1.47946591E-02, -5.13212591E-06, 8.07504999E-10, -4.74394983E-14, -1.02184463E+04, -3.36434791E+01])), note=u'GOLDSMITH') species(name=u'C3H6OH2-1', atoms='H:7 C:3 O:1', thermo=(NASA([300.00, 1392.00], [ 1.09670360E+00, 3.80727565E-02, -2.75022497E-05, 1.07477493E-08, -1.74895773E-12, -1.40764487E+04, 2.22475799E+01]), NASA([1392.00, 5000.00], [ 1.12222277E+01, 1.36444398E-02, -4.51406709E-06, 7.10523275E-10, -4.22690392E-14, -1.75350136E+04, -3.18911926E+01])), note=u'8/9/4THERM') species(name=u'HOC3H6O2', atoms='H:7 C:3 O:3', thermo=(NASA([300.00, 1407.00], [ 2.84960487E+00, 4.77244552E-02, -3.60392974E-05, 1.43479922E-08, -2.33507634E-12, -2.82106103E+04, 1.76478537E+01]), NASA([1407.00, 5000.00], [ 1.56948113E+01, 1.57703692E-02, -5.30501726E-06, 8.14307835E-10, -4.68666193E-14, -3.24540840E+04, -5.06084117E+01])), note=u'9/1/12') species(name=u'SC3H5OH', atoms='H:6 C:3 O:1', thermo=(NASA([300.00, 1404.00], [-3.53977226E-02, 4.34969453E-02, -3.74479918E-05, 1.70906074E-08, -3.13775054E-12, -2.02502608E+04, 2.41528201E+01]), NASA([1404.00, 5000.00], [ 1.11222064E+01, 1.27745410E-02, -4.25315532E-06, 6.48216484E-10, -3.71190850E-14, -2.36690795E+04, -3.41335182E+01])), note=u'2/3/9') species(name=u'IC3H5OH', atoms='H:6 C:3 O:1', thermo=(NASA([300.00, 1374.00], [ 1.58376391E+00, 3.16215366E-02, -1.73664942E-05, 4.18927663E-09, -2.79899620E-13, -2.12643496E+04, 1.88313766E+01]), NASA([1374.00, 5000.00], [ 1.07381025E+01, 1.31698194E-02, -4.41529622E-06, 6.77009837E-10, -3.89608901E-14, -2.47298321E+04, -3.13634050E+01])), note=u'8/1/95THERM') species(name=u'C3H5OH', atoms='H:6 C:3 O:1', thermo=(NASA([200.00, 1000.00], [ 3.15011905E+00, 1.28538274E-02, 4.28438434E-05, -6.67818707E-08, 2.80408237E-11, -1.66413668E+04, 1.35066359E+01]), NASA([1000.00, 6000.00], [ 8.72477114E+00, 1.63942712E-02, -5.90852993E-06, 9.53262253E-10, -5.70318010E-14, -1.90496618E+04, -1.97198674E+01])), note=u'T06/10') species(name=u'CH2CCH2OH', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1372.00], [ 2.88422544E+00, 2.42428071E-02, -1.14152268E-05, 1.71775334E-09, 1.42177454E-13, 1.17935615E+04, 1.52102335E+01]), NASA([1372.00, 5000.00], [ 9.70702027E+00, 1.13972660E-02, -3.77993962E-06, 5.75209277E-10, -3.29229125E-14, 9.13212884E+03, -2.25012933E+01])), note=u'9/8/95THERM') species(name=u'C3H4-P', atoms='H:4 C:3', thermo=(NASA([200.00, 1000.00], [ 2.68038690E+00, 1.57996510E-02, 2.50705960E-06, -1.36576230E-08, 6.61542850E-12, 2.08023740E+04, 9.87693510E+00]), NASA([1000.00, 6000.00], [ 6.02524000E+00, 1.13365420E-02, -4.02233910E-06, 6.43760630E-10, -3.82996350E-14, 1.96209420E+04, -8.60437850E+00])), note=u'T2/90') species(name=u'C3H4-A', atoms='H:4 C:3', thermo=(NASA([200.00, 1000.00], [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, 1.02261390E+01]), NASA([1000.00, 6000.00], [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, -1.09957660E+01])), note=u'L8/89') species(name=u'C3H3', atoms='H:3 C:3', thermo=(NASA([200.00, 1000.00], [ 1.35110873E+00, 3.27411291E-02, -4.73827407E-05, 3.76310220E-08, -1.18541128E-11, 4.07679941E+04, 1.52058598E+01]), NASA([1000.00, 6000.00], [ 7.14221719E+00, 7.61902211E-03, -2.67460030E-06, 4.24914904E-10, -2.51475443E-14, 3.95709594E+04, -1.25848690E+01])), note=u'T7/11') species(name=u'CC3H4', atoms='H:4 C:3', thermo=(NASA([300.00, 1000.00], [-2.46210470E-02, 2.31972150E-02, -1.84743570E-06, -1.59275930E-08, 8.68461550E-12, 3.23341370E+04, 2.27297620E+01]), NASA([1000.00, 5000.00], [ 6.69999310E+00, 1.03573720E-02, -3.45511670E-06, 5.06529490E-10, -2.66822760E-14, 3.01990510E+04, -1.33787700E+01])), note=u'T12/81') species(name=u'C3H2', atoms='H:2 C:3', thermo=(NASA([200.00, 1000.00], [ 2.43417332E+00, 1.73013063E-02, -1.18294047E-05, 1.02756396E-09, 1.62626314E-12, 7.69074892E+04, 1.21012230E+01]), NASA([1000.00, 6000.00], [ 6.67324762E+00, 5.57728845E-03, -1.99180164E-06, 3.20289156E-10, -1.91216272E-14, 7.57571184E+04, -9.72894405E+00])), note=u'T12/00') species(name=u'H2CCC(S)', atoms='H:2 C:3', thermo=(NASA([200.00, 1500.00], [ 3.72297260E+00, 9.25898540E-03, -2.30061910E-06, -1.02008080E-09, 4.53743570E-13, 6.48772890E+04, 5.68659360E+00]), NASA([1500.00, 5000.00], [ 6.48887620E+00, 5.31127890E-03, -1.78094900E-06, 2.72526420E-10, -1.56195900E-14, 6.36618640E+04, -1.00642830E+01])), note=u'0') species(name=u'C3H2(S)', atoms='H:2 C:3', thermo=(NASA([200.00, 900.00], [ 5.29764820E+00, 1.69874660E-02, -2.42665170E-05, 1.86536810E-08, -5.57630010E-12, 6.72404660E+04, -3.75400410E+00]), NASA([900.00, 5000.00], [ 7.76425700E+00, 4.71127740E-03, -1.61706370E-06, 2.54724060E-10, -1.50385720E-14, 6.68496720E+04, -1.50985490E+01])), note=u'0') species(name=u'C3H2C', atoms='H:2 C:3', thermo=(NASA([200.00, 1500.00], [ 1.12958880E+00, 1.72874010E-02, -1.13668230E-05, 3.45692960E-09, -3.66159510E-13, 5.84190800E+04, 1.73314480E+01]), NASA([1500.00, 5000.00], [ 6.56326800E+00, 5.23632560E-03, -1.75448300E-06, 2.68661060E-10, -1.54285090E-14, 5.65146180E+04, -1.20006070E+01])), note=u'0') species(name=u'PC3H4OH-2', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1403.00], [ 1.42757363E+00, 3.64825569E-02, -3.18007132E-05, 1.46914605E-08, -2.72331227E-12, 7.80342663E+03, 1.85890339E+01]), NASA([1403.00, 5000.00], [ 1.07164095E+01, 1.06066461E-02, -3.51374060E-06, 5.33713932E-10, -3.04901511E-14, 4.98486803E+03, -2.98329329E+01])), note=u'4/2/13THERM') species(name=u'SC3H4OH', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1407.00], [ 1.72870561E+00, 4.41015870E-02, -4.72013860E-05, 2.52073596E-08, -5.13375710E-12, 2.22720503E+03, 1.43928257E+01]), NASA([1407.00, 5000.00], [ 1.20968484E+01, 9.43976596E-03, -3.10773897E-06, 4.69609188E-10, -2.67165710E-14, -3.85854894E+02, -3.76795997E+01])), note=u'3/28/13') species(name=u'C3H3O', atoms='H:3 C:3 O:1', thermo=(NASA([298.15, 1000.00], [ 8.75023836E-01, 3.51184068E-02, -3.89901356E-05, 2.40255750E-08, -6.10883631E-12, 3.20427921E+04, 2.04717253E+01]), NASA([1000.00, 2000.00], [ 4.19355696E+00, 1.95625103E-02, -1.22336450E-05, 3.90615061E-09, -5.08539231E-13, 3.14931737E+04, 5.03216224E+00])), note=u'2/17/14CZHOU') species(name=u'C3H3O2H', atoms='H:4 C:3 O:2', thermo=(NASA([300.00, 1385.00], [ 1.09787313E+00, 4.22717882E-02, -3.83969355E-05, 1.77405069E-08, -3.27674312E-12, 1.03592314E+04, 2.30651783E+01]), NASA([1385.00, 5000.00], [ 1.38152174E+01, 8.62174763E-03, -3.06710006E-06, 4.88874247E-10, -2.88888385E-14, 6.29182941E+03, -4.39151257E+01])), note=u'1/31/13') species(name=u'C2HCHO', atoms='H:2 C:3 O:1', thermo=(NASA([300.00, 2012.00], [ 4.20776611E+00, 1.34382727E-02, -5.15442099E-06, -2.24570818E-11, 2.74111284E-13, 1.02117375E+04, 5.43871873E+00]), NASA([2012.00, 5000.00], [ 7.99952054E+00, 7.07825497E-03, -2.63086819E-06, 4.33073185E-10, -2.62003284E-14, 8.71863156E+03, -1.57226237E+01])), note=u'1/31/13') species(name=u'C2H5CHO', atoms='H:6 C:3 O:1', thermo=(NASA([300.00, 1449.00], [ 2.18895588E+00, 2.58289987E-02, -6.04170058E-06, -3.70702654E-09, 1.57131095E-12, -2.42671146E+04, 1.61496330E+01]), NASA([1449.00, 5000.00], [ 1.06224453E+01, 1.35569132E-02, -4.60754771E-06, 7.12755462E-10, -4.12631683E-14, -2.78692266E+04, -3.16628752E+01])), note=u'8/12/15') species(name=u'C2H5CO', atoms='H:5 C:3 O:1', thermo=(NASA([200.00, 1000.00], [ 6.25722402E+00, -9.17612184E-03, 7.61190493E-05, -9.05514997E-08, 3.46198215E-11, -5.91616484E+03, 2.23330599E+00]), NASA([1000.00, 6000.00], [ 6.52325448E+00, 1.54211952E-02, -5.50898157E-06, 8.85889862E-10, -5.28846399E-14, -7.19631634E+03, -5.19862218E+00])), note=u'A10/04') species(name=u'CH2CH2CHO', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1437.00], [ 2.55799036E+00, 2.23391941E-02, -4.89741478E-06, -3.58874384E-09, 1.47175030E-12, 4.53127696E+02, 1.67016285E+01]), NASA([1437.00, 5000.00], [ 1.00673122E+01, 1.14971005E-02, -3.90137798E-06, 6.03029101E-10, -3.48958224E-14, -2.75080876E+03, -2.58818404E+01]))) species(name=u'C2H3CHO', atoms='H:4 C:3 O:1', thermo=(NASA([300.00, 1398.00], [ 7.33844455E-01, 3.17482671E-02, -2.29599468E-05, 8.42104232E-09, -1.23613478E-12, -9.38473548E+03, 2.10308851E+01]), NASA([1398.00, 5000.00], [ 9.99155394E+00, 9.82348001E-03, -3.31203088E-06, 5.09524422E-10, -2.93821890E-14, -1.25303509E+04, -2.85168883E+01])), note=u'KPS12') species(name=u'C2H3CO', atoms='H:3 C:3 O:1', thermo=(NASA([300.00, 1395.00], [ 1.65335195E+00, 2.57402596E-02, -1.89009911E-05, 7.29174972E-09, -1.16083226E-12, 1.02020654E+04, 1.78705872E+01]), NASA([1395.00, 5000.00], [ 8.86032735E+00, 8.48985205E-03, -2.90350080E-06, 4.50763986E-10, -2.61524281E-14, 7.73489171E+03, -2.06978792E+01])), note=u'KPS12') species(name=u'CH3COCH3', atoms='H:6 C:3 O:1', thermo=(NASA([300.00, 1394.00], [ 2.20008426E+00, 2.74019559E-02, -1.31342003E-05, 2.57150371E-09, -6.21509091E-14, -2.79933966E+04, 1.55883508E+01]), NASA([1394.00, 5000.00], [ 8.87619308E+00, 1.45700263E-02, -4.84823280E-06, 7.38614777E-10, -4.22831194E-14, -3.06046242E+04, -2.12730484E+01])), note=u'8/12/15') species(name=u'CH3COCH2', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1387.00], [ 1.13381826E+00, 3.25095045E-02, -2.10424651E-05, 6.64421151E-09, -8.12618901E-13, -6.04868361E+03, 2.17158655E+01]), NASA([1387.00, 5000.00], [ 1.09524298E+01, 1.11458668E-02, -3.86262877E-06, 6.05088857E-10, -3.53293362E-14, -9.60833727E+03, -3.15622776E+01])), note=u'2/14/13THERM') species(name=u'CH3COCH2O2', atoms='H:5 C:3 O:3', thermo=(NASA([300.00, 1397.00], [ 1.19378141E+00, 4.98027161E-02, -4.17999508E-05, 1.74527607E-08, -2.88198761E-12, -1.93244224E+04, 2.67877493E+01]), NASA([1397.00, 5000.00], [ 1.65756401E+01, 1.06465489E-02, -3.61368681E-06, 5.59053564E-10, -3.23832271E-14, -2.42541401E+04, -5.45304899E+01])), note=u'2/14/13THERM') species(name=u'CH3COCH2O', atoms='H:5 C:3 O:2', thermo=(NASA([300.00, 2002.00], [ 5.85960137E+00, 1.78954926E-02, 7.41506398E-07, -5.40032753E-09, 1.47393197E-12, -1.90714739E+04, 2.70987883E+00]), NASA([2002.00, 5000.00], [ 9.84061707E+00, 1.59181106E-02, -5.85164644E-06, 9.56160073E-10, -5.75477263E-14, -2.11214823E+04, -2.12330791E+01])), note=u'2/8/13THERM') species(name=u'C3KET21', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1394.00], [-8.74352903E-01, 6.12501498E-02, -5.51474542E-05, 2.48491014E-08, -4.42613472E-12, -3.58060819E+04, 3.59306224E+01]), NASA([1394.00, 5000.00], [ 1.75768076E+01, 1.20311704E-02, -4.11633942E-06, 6.40149366E-10, -3.72127562E-14, -4.15502347E+04, -6.09097100E+01])), note=u'2/14/13THERM') species(name=u'C4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1392.00], [-9.20862487E-02, 4.69703816E-02, -2.54761945E-05, 6.35894738E-09, -5.16005946E-13, -1.69556758E+04, 2.49101571E+01]), NASA([1392.00, 5000.00], [ 1.24923813E+01, 2.15951935E-02, -7.34277611E-06, 1.13529859E-09, -6.56730149E-14, -2.17598985E+04, -4.41546866E+01])), note=u'8/12/15') species(name=u'PC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1393.00], [ 4.09644702E-01, 4.29511341E-02, -2.36582809E-05, 6.15744917E-09, -5.64300671E-13, 7.74319150E+03, 2.55312526E+01]), NASA([1393.00, 5000.00], [ 1.18547949E+01, 1.96962095E-02, -6.71054229E-06, 1.03891144E-09, -6.01513573E-14, 3.38182243E+03, -3.72343446E+01])), note=u'8/12/15') species(name=u'SC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1682.00], [ 9.42662332E-01, 3.77414530E-02, -1.58911963E-05, 1.75489317E-09, 2.89725750E-13, 6.20542636E+03, 2.42126605E+01]), NASA([1682.00, 5000.00], [ 9.25139144E+00, 2.24301385E-02, -7.82648592E-06, 1.23559460E-09, -7.26249864E-14, 3.11148804E+03, -2.16080436E+01])), note=u'8/12/15') species(name=u'PC4H9O', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 1.84659093E+00, 4.61054365E-02, -2.44856516E-05, 5.11293268E-09, -1.07538298E-13, -9.09206746E+03, 1.95237441E+01]), NASA([1396.00, 5000.00], [ 1.53371588E+01, 1.92789649E-02, -6.56856538E-06, 1.01724003E-09, -5.89183466E-14, -1.41958782E+04, -5.45071855E+01]))) species(name=u'SC4H9O', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1411.00], [ 2.01772535E+00, 4.70083969E-02, -2.74726645E-05, 7.36290028E-09, -6.30414237E-13, -1.11892176E+04, 1.74371746E+01]), NASA([1411.00, 5000.00], [ 1.52130012E+01, 1.90029969E-02, -6.39004701E-06, 9.80774402E-10, -5.64493733E-14, -1.59888805E+04, -5.43195369E+01]))) species(name=u'PC4H9O2', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1391.00], [ 1.80541406E+00, 5.26493060E-02, -3.30870383E-05, 1.04593484E-08, -1.32305701E-12, -1.03866773E+04, 2.24829685E+01]), NASA([1391.00, 5000.00], [ 1.66120049E+01, 2.04752336E-02, -7.01415262E-06, 1.09010510E-09, -6.32913959E-14, -1.57901735E+04, -5.79272276E+01])), note=u'8/12/15') species(name=u'SC4H9O2', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1403.00], [ 2.27751066E+00, 5.44334651E-02, -3.82988187E-05, 1.42447767E-08, -2.18864515E-12, -1.25909100E+04, 1.83237264E+01]), NASA([1403.00, 5000.00], [ 1.68209433E+01, 1.98834074E-02, -6.71755569E-06, 1.03411636E-09, -5.96371075E-14, -1.75815350E+04, -5.95731156E+01]))) species(name=u'PC4H9O2H', atoms='H:10 C:4 O:2', thermo=(NASA([300.00, 1393.00], [ 1.04177717E+00, 5.85996659E-02, -3.84212378E-05, 1.28728231E-08, -1.75491358E-12, -2.70744200E+04, 2.55179528E+01]), NASA([1393.00, 5000.00], [ 1.75610913E+01, 2.17832847E-02, -7.46366287E-06, 1.16012068E-09, -6.73630029E-14, -3.30036118E+04, -6.38547212E+01])), note=u'8/12/15') species(name=u'SC4H9O2H', atoms='H:10 C:4 O:2', thermo=(NASA([300.00, 1402.00], [ 1.44010868E+00, 6.05300206E-02, -4.36262678E-05, 1.66226146E-08, -2.61556930E-12, -2.92631492E+04, 2.17354113E+01]), NASA([1402.00, 5000.00], [ 1.78075939E+01, 2.12546017E-02, -7.20960281E-06, 1.11291271E-09, -6.43060022E-14, -3.48455718E+04, -6.58011470E+01]))) species(name=u'C4H8OOH1-2', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1389.00], [ 2.91878364E+00, 4.86143951E-02, -2.81342168E-05, 7.64456491E-09, -7.32889491E-13, -3.94464787E+03, 1.89326241E+01]), NASA([1389.00, 5000.00], [ 1.67810269E+01, 1.99677597E-02, -6.85257220E-06, 1.06628911E-09, -6.19616154E-14, -9.14762760E+03, -5.68667893E+01]))) species(name=u'C4H8OOH1-3', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1396.00], [ 2.46292502E+00, 4.70131194E-02, -2.42145198E-05, 4.65407810E-09, 1.62198662E-14, -3.95787917E+03, 2.24569578E+01]), NASA([1396.00, 5000.00], [ 1.61247782E+01, 2.02420980E-02, -6.88631475E-06, 1.06534945E-09, -6.16599545E-14, -9.16802012E+03, -5.26575415E+01]))) species(name=u'C4H8OOH1-4', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1393.00], [ 1.35984095E+00, 5.52812385E-02, -3.75640846E-05, 1.32624209E-08, -1.93623296E-12, -2.34455867E+03, 2.63197893E+01]), NASA([1393.00, 5000.00], [ 1.69217927E+01, 1.99305696E-02, -6.85727522E-06, 1.06879474E-09, -6.21774931E-14, -7.87920857E+03, -5.76630146E+01]))) species(name=u'C4H8OOH2-1', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1404.00], [ 2.32205003E+00, 5.55032280E-02, -3.97237996E-05, 1.47353739E-08, -2.22481777E-12, -4.67331585E+03, 1.98332327E+01]), NASA([1404.00, 5000.00], [ 1.77648250E+01, 1.87777052E-02, -6.36410476E-06, 9.81958228E-10, -5.67252066E-14, -9.93851667E+03, -6.28169590E+01]))) species(name=u'C4H8OOH2-3', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1403.00], [ 3.30289851E+00, 5.08231524E-02, -3.39615358E-05, 1.17622237E-08, -1.66012808E-12, -6.13671017E+03, 1.51726178E+01]), NASA([1403.00, 5000.00], [ 1.70353922E+01, 1.92729887E-02, -6.50684653E-06, 1.00126173E-09, -5.77270961E-14, -1.09437234E+04, -5.87403112E+01]))) species(name=u'C4H8OOH2-4', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1403.00], [ 1.82672511E+00, 5.69912331E-02, -4.24389492E-05, 1.67119278E-08, -2.70635765E-12, -4.54629884E+03, 2.22051948E+01]), NASA([1403.00, 5000.00], [ 1.72354039E+01, 1.91946365E-02, -6.49946502E-06, 1.00210964E-09, -5.78559962E-14, -9.71158144E+03, -5.98986150E+01]))) species(name=u'C4H8O1-2', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1463.00], [-4.29657099E+00, 6.75906816E-02, -5.89614134E-05, 2.59401158E-08, -4.45926746E-12, -1.48799944E+04, 4.47755567E+01]), NASA([1463.00, 5000.00], [ 1.41886108E+01, 1.63162740E-02, -5.16581368E-06, 7.60173986E-10, -4.24548403E-14, -2.02839382E+04, -5.12817914E+01]))) species(name=u'C4H8O1-3', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1447.00], [-5.37284363E+00, 6.62224444E-02, -5.35318273E-05, 2.19451842E-08, -3.54479816E-12, -1.54144887E+04, 4.98345472E+01]), NASA([1447.00, 5000.00], [ 1.32076917E+01, 1.77467973E-02, -5.69933762E-06, 8.47771212E-10, -4.77345874E-14, -2.11717546E+04, -4.78386420E+01]))) species(name=u'C4H8O1-4', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1484.00], [-7.78117916E+00, 6.98405060E-02, -5.45315920E-05, 2.13029617E-08, -3.24666872E-12, -2.28996340E+04, 6.17620955E+01]), NASA([1484.00, 5000.00], [ 1.22763349E+01, 1.89105920E-02, -6.09113637E-06, 9.08066245E-10, -5.12149503E-14, -2.92260872E+04, -4.41235671E+01]))) species(name=u'C4H8O2-3', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1403.00], [-4.48183187E+00, 6.89313360E-02, -6.15371646E-05, 2.73743747E-08, -4.85890996E-12, -1.68924193E+04, 4.38882874E+01]), NASA([1403.00, 5000.00], [ 1.06341771E+01, 2.41442268E-02, -1.13123977E-05, 2.25480711E-09, -1.54043041E-13, -2.10383343E+04, -3.36763636E+01]))) species(name=u'C4H8OOH1-2O2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01]))) species(name=u'C4H8OOH1-3O2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01]))) species(name=u'C4H8OOH1-4O2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1387.00], [ 2.91974455E+00, 6.34948347E-02, -4.29699499E-05, 1.42283155E-08, -1.84506244E-12, -2.04867301E+04, 2.26279495E+01]), NASA([1387.00, 5000.00], [ 2.26393370E+01, 1.98017374E-02, -6.92349554E-06, 1.09100182E-09, -6.39617643E-14, -2.75442161E+04, -8.40747892E+01]))) species(name=u'C4H8OOH2-1O2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01]))) species(name=u'C4H8OOH2-3O2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1408.00], [ 3.34683971E+00, 6.67468082E-02, -5.25088611E-05, 2.14288389E-08, -3.53381793E-12, -2.47340662E+04, 1.73189003E+01]), NASA([1408.00, 5000.00], [ 2.19463055E+01, 1.97307584E-02, -6.65765380E-06, 1.02424556E-09, -5.90486257E-14, -3.07772334E+04, -8.12053531E+01]))) species(name=u'C4H8OOH2-4O2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01]))) species(name=u'C4H71-2,4OOH', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1398.00], [ 2.99387028E+00, 6.52913914E-02, -4.87958562E-05, 1.88107554E-08, -2.95256716E-12, -1.46021097E+04, 2.27763716E+01]), NASA([1398.00, 5000.00], [ 2.18629952E+01, 1.99359398E-02, -6.85103949E-06, 1.06712096E-09, -6.20561893E-14, -2.10042547E+04, -7.80706874E+01]))) species(name=u'C4H72-1,3OOH', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1395.00], [ 3.85542428E+00, 6.05523559E-02, -4.18122063E-05, 1.46680029E-08, -2.07881996E-12, -1.60359412E+04, 1.87734959E+01]), NASA([1395.00, 5000.00], [ 2.14626449E+01, 2.02946207E-02, -6.97889021E-06, 1.08750673E-09, -6.32605387E-14, -2.22196721E+04, -7.60671568E+01]))) species(name=u'C4H72-1,4OOH', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1387.00], [ 3.41714555E+00, 5.89885977E-02, -3.76843121E-05, 1.18450422E-08, -1.46347291E-12, -1.38437952E+04, 2.27094787E+01]), NASA([1387.00, 5000.00], [ 2.10228668E+01, 2.10127561E-02, -7.30349553E-06, 1.14623341E-09, -6.70076491E-14, -2.02908167E+04, -7.29927491E+01]))) species(name=u'C4H71-2,3OOH', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1406.00], [ 3.30790561E+00, 6.66513240E-02, -5.21744859E-05, 2.10434152E-08, -3.42495389E-12, -1.67536738E+04, 1.95806784E+01]), NASA([1406.00, 5000.00], [ 2.22828679E+01, 1.92253507E-02, -6.52860872E-06, 1.00881573E-09, -5.83408336E-14, -2.29719991E+04, -8.11231836E+01]))) species(name=u'C4H7O1-3OOH-4', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1418.00], [-5.40949665E+00, 8.05102667E-02, -6.64646030E-05, 2.73711905E-08, -4.44856733E-12, -2.53005240E+04, 5.56327196E+01]), NASA([1418.00, 5000.00], [ 1.87250111E+01, 1.88463312E-02, -6.40165949E-06, 9.89754621E-10, -5.72727585E-14, -3.29825730E+04, -7.18225468E+01]))) species(name=u'C4H7O1-3OOH-2', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1425.00], [-4.68244067E+00, 8.03419743E-02, -6.67264700E-05, 2.74081300E-08, -4.41623778E-12, -2.75307409E+04, 5.04193128E+01]), NASA([1425.00, 5000.00], [ 1.97110479E+01, 1.79060432E-02, -6.05724664E-06, 9.34110479E-10, -5.39628469E-14, -3.52532541E+04, -7.83129016E+01]))) species(name=u'C4H7O1-2OOH-4', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1417.00], [-3.06056578E+00, 7.52777235E-02, -6.16382083E-05, 2.51520765E-08, -4.05109146E-12, -2.49310387E+04, 4.48871201E+01]), NASA([1417.00, 5000.00], [ 1.96187267E+01, 1.77382423E-02, -6.03563743E-06, 9.34268374E-10, -5.41073277E-14, -3.21917914E+04, -7.50295988E+01]))) species(name=u'C4H7O1-4OOH-2', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1470.00], [-5.17426936E+00, 7.89225917E-02, -6.62654132E-05, 2.77698767E-08, -4.54377840E-12, -3.53780833E+04, 5.35508489E+01]), NASA([1470.00, 5000.00], [ 1.74906412E+01, 1.87794733E-02, -6.05491558E-06, 9.03185679E-10, -5.09571870E-14, -4.22716632E+04, -6.51860330E+01]))) species(name=u'C4H7O1-2OOH-3', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1435.00], [-9.44964311E-01, 7.31026695E-02, -6.71227799E-05, 3.12252290E-08, -5.67206759E-12, -2.74510619E+04, 3.25427282E+01]), NASA([1435.00, 5000.00], [ 1.83476383E+01, 1.72627711E-02, -5.53440131E-06, 8.21396496E-10, -4.61479654E-14, -3.29223599E+04, -6.69919656E+01]))) species(name=u'C4H7O2-3OOH-1', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1424.00], [-3.04171082E+00, 7.75254740E-02, -6.55776743E-05, 2.74944445E-08, -4.52476822E-12, -2.70343494E+04, 4.33136810E+01]), NASA([1424.00, 5000.00], [ 2.03028185E+01, 1.69331534E-02, -5.71128715E-06, 8.79005552E-10, -5.07088176E-14, -3.43451470E+04, -7.95919117E+01]))) species(name=u'C4H72-1OOH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1381.00], [ 1.29755275E+00, 5.59252255E-02, -4.08890003E-05, 1.54880526E-08, -2.42412478E-12, -1.16046928E+04, 2.43621382E+01]), NASA([1381.00, 5000.00], [ 1.80122740E+01, 1.70340943E-02, -5.89884086E-06, 9.23962123E-10, -5.39539803E-14, -1.74585465E+04, -6.55209757E+01]))) species(name=u'NC4KET12', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1389.00], [-7.24231793E-01, 7.26648886E-02, -6.04779190E-05, 2.54348857E-08, -4.30152907E-12, -3.72936909E+04, 3.56276963E+01]), NASA([1389.00, 5000.00], [ 2.17577434E+01, 1.64473301E-02, -5.79961988E-06, 9.19149624E-10, -5.41037382E-14, -4.47115295E+04, -8.37725285E+01]))) species(name=u'NC4KET13', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1411.00], [ 3.31775682E+00, 5.28482064E-02, -3.43211665E-05, 1.04562704E-08, -1.12796519E-12, -3.94868388E+04, 1.58443308E+01]), NASA([1411.00, 5000.00], [ 1.93085398E+01, 1.73455091E-02, -5.85046818E-06, 9.00297947E-10, -5.19274609E-14, -4.51023813E+04, -7.04869509E+01]))) species(name=u'NC4KET14', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1385.00], [ 2.92378737E+00, 5.07578011E-02, -2.88360718E-05, 6.64649914E-09, -2.83907499E-13, -3.72946444E+04, 1.96328202E+01]), NASA([1385.00, 5000.00], [ 1.89231898E+01, 1.82270124E-02, -6.27434124E-06, 9.78729382E-10, -5.69844333E-14, -4.32508875E+04, -6.78717188E+01]))) species(name=u'NC4KET21', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1389.00], [-3.88449068E-01, 6.92735051E-02, -5.58731127E-05, 2.25791086E-08, -3.63900158E-12, -3.86875801E+04, 3.52948090E+01]), NASA([1389.00, 5000.00], [ 2.10786402E+01, 1.61788162E-02, -5.53076294E-06, 8.59641186E-10, -4.99535144E-14, -4.57563821E+04, -7.88014765E+01]))) species(name=u'NC4KET23', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1411.00], [ 3.56926969E+00, 5.20285891E-02, -3.64134216E-05, 1.32007682E-08, -1.93576774E-12, -4.30650503E+04, 1.48669401E+01]), NASA([1411.00, 5000.00], [ 1.76877593E+01, 1.84820224E-02, -6.18384585E-06, 9.45792334E-10, -5.42981801E-14, -4.78594254E+04, -6.06681612E+01]))) species(name=u'NC4KET24', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1394.00], [ 3.12062686E+00, 5.01343936E-02, -3.10194950E-05, 9.36512355E-09, -1.07548923E-12, -4.08644270E+04, 1.96071994E+01]), NASA([1394.00, 5000.00], [ 1.74146206E+01, 1.92744267E-02, -6.57971403E-06, 1.02023879E-09, -5.91418353E-14, -4.60663138E+04, -5.80320911E+01]))) species(name=u'C4H71-3OOH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1392.00], [-1.50977396E+00, 6.85369305E-02, -5.75193633E-05, 2.43179107E-08, -4.09788488E-12, -1.18018961E+04, 3.50420113E+01]), NASA([1392.00, 5000.00], [ 1.92985494E+01, 1.54534427E-02, -5.25460431E-06, 8.13772446E-10, -4.71689947E-14, -1.85003480E+04, -7.49926639E+01]))) species(name=u'C4H71-3,4OOH', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1400.00], [ 2.56890026E+00, 6.71962184E-02, -5.16999792E-05, 2.05770379E-08, -3.32914310E-12, -1.45125600E+04, 2.46332539E+01]), NASA([1400.00, 5000.00], [ 2.18394783E+01, 1.98802807E-02, -6.81505369E-06, 1.05975117E-09, -6.15560073E-14, -2.09468667E+04, -7.79984909E+01]))) species(name=u'C4H72-3,4OOH', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1395.00], [ 3.85542428E+00, 6.05523559E-02, -4.18122063E-05, 1.46680029E-08, -2.07881996E-12, -1.60359412E+04, 1.87734959E+01]), NASA([1395.00, 5000.00], [ 2.14626449E+01, 2.02946207E-02, -6.97889021E-06, 1.08750673E-09, -6.32605387E-14, -2.22196721E+04, -7.60671568E+01]))) species(name=u'HO2CH2CHO', atoms='H:4 C:2 O:3', thermo=(NASA([300.00, 1391.00], [-1.32768631E+00, 5.21618601E-02, -4.97327645E-05, 2.31272366E-08, -4.20787867E-12, -2.90608844E+04, 3.61860491E+01]), NASA([1391.00, 5000.00], [ 1.51554685E+01, 7.57240000E-03, -2.72693024E-06, 4.38217189E-10, -2.60434287E-14, -3.41419680E+04, -5.01255068E+01])), note=u'9/8/14') species(name=u'IC4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1397.00], [-1.07413829E+00, 5.24618320E-02, -3.42407949E-05, 1.18817533E-08, -1.73238254E-12, -1.79218932E+04, 2.74851665E+01]), NASA([1397.00, 5000.00], [ 1.26422737E+01, 2.14133551E-02, -7.26711536E-06, 1.12207226E-09, -6.48434177E-14, -2.28293782E+04, -4.66059659E+01])), note=u'8/12/15') species(name=u'IC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1397.00], [ 1.20802408E-01, 4.73187324E-02, -3.16440251E-05, 1.14229699E-08, -1.74784642E-12, 6.84032915E+03, 2.44291032E+01]), NASA([1397.00, 5000.00], [ 1.23261837E+01, 1.92057770E-02, -6.52063623E-06, 1.00704497E-09, -5.82038734E-14, 2.50995714E+03, -4.13478742E+01])), note=u'8/12/15') species(name=u'TC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1380.00], [ 1.05841769E+00, 3.41133739E-02, -9.03156779E-06, -2.95313136E-09, 1.41436845E-12, 4.22699258E+03, 2.23965051E+01]), NASA([1380.00, 5000.00], [ 1.02682832E+01, 2.09965262E-02, -7.14945754E-06, 1.10648358E-09, -6.40498314E-14, 1.57542675E+02, -3.00960941E+01])), note=u'8/12/15') species(name=u'TC4H9O', atoms='H:9 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 2.77057100E+00, 2.68033175E-02, 4.12718360E-05, -7.22054739E-08, 3.02642276E-11, -1.27079262E+04, 1.21532856E+01]), NASA([1000.00, 6000.00], [ 1.27371509E+01, 2.33707342E-02, -8.50516678E-06, 1.38519973E-09, -8.34398061E-14, -1.66940150E+04, -4.53156321E+01])), note=u'T08/04') species(name=u'IC4H9O', atoms='H:9 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 3.80297372E+00, 1.56874209E-02, 6.81105412E-05, -9.83346774E-08, 3.95261902E-11, -1.00832243E+04, 9.78963305E+00]), NASA([1000.00, 6000.00], [ 1.16309708E+01, 2.47981574E-02, -9.01550536E-06, 1.46714720E-09, -8.83214518E-14, -1.37854612E+04, -3.81956151E+01])), note=u'A08/04') species(name=u'IC4H8O', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1394.00], [-5.02573822E+00, 7.51340960E-02, -6.88668822E-05, 3.12223247E-08, -5.60128818E-12, -3.07481413E+04, 2.96284295E+01]), NASA([1394.00, 5000.00], [ 1.40433578E+01, 2.05733637E-02, -9.09519220E-06, 1.73417298E-09, -1.14908544E-13, -3.62275308E+04, -6.90009668E+01])), note=u'9/1/12') species(name=u'IC3H7CHO', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1391.00], [-2.73021382E-01, 4.89696307E-02, -3.12770049E-05, 1.00052945E-08, -1.27512074E-12, -2.76054737E+04, 2.83451139E+01]), NASA([1391.00, 5000.00], [ 1.37501656E+01, 1.83126722E-02, -6.28572629E-06, 9.78250756E-10, -5.68538653E-14, -3.26936771E+04, -4.77270548E+01])), note=u'2/22/96THERM') species(name=u'IC3H7CO', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1390.00], [ 5.03452639E-01, 4.41607510E-02, -2.82139091E-05, 8.93548675E-09, -1.11327422E-12, -9.07755468E+03, 2.61991461E+01]), NASA([1390.00, 5000.00], [ 1.33305736E+01, 1.61873930E-02, -5.56711402E-06, 8.67575951E-10, -5.04696549E-14, -1.37307001E+04, -4.33958746E+01])), note=u'2/22/96THERM') species(name=u'IC3H6CHO', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1390.00], [ 5.21481767E-01, 4.43114357E-02, -2.86617314E-05, 9.30319894E-09, -1.20761563E-12, -2.99677086E+03, 2.68182130E+01]), NASA([1390.00, 5000.00], [ 1.33102250E+01, 1.62097959E-02, -5.57575891E-06, 8.69003718E-10, -5.05554202E-14, -7.62177931E+03, -4.25050854E+01])), note=u'2/22/96THERM') species(name=u'TC3H6CHO', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1389.00], [ 1.87052762E+00, 4.14869677E-02, -2.66815701E-05, 9.01531610E-09, -1.27870633E-12, -8.97730744E+03, 1.66174178E+01]), NASA([1389.00, 5000.00], [ 1.31013047E+01, 1.66391865E-02, -5.68457623E-06, 8.81808351E-10, -5.11290161E-14, -1.30638647E+04, -4.42705813E+01])), note=u'2/22/96THERM') species(name=u'IC3H5CHO', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 1.09372823E+00, 4.43315368E-02, -3.41918451E-05, 1.39369607E-08, -2.33791460E-12, -1.56745978E+04, 1.94458467E+01]), NASA([1396.00, 5000.00], [ 1.33892118E+01, 1.39115420E-02, -4.75820958E-06, 7.38736618E-10, -4.28606559E-14, -1.97917448E+04, -4.60146004E+01]))) species(name=u'TC3H6O2CHO', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1386.00], [ 2.17883383E+00, 5.41595832E-02, -3.83435886E-05, 1.38308104E-08, -2.04190147E-12, -2.27394154E+04, 2.00751264E+01]), NASA([1386.00, 5000.00], [ 1.85534443E+01, 1.68774389E-02, -5.90752965E-06, 9.31518085E-10, -5.46345187E-14, -2.85447191E+04, -6.82486667E+01])), note=u'8/2/95THERM') species(name=u'IC3H5O2HCHO', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1387.00], [ 2.05984770E+00, 5.82331716E-02, -4.37672100E-05, 1.63249918E-08, -2.43462051E-12, -1.63496250E+04, 2.13687921E+01]), NASA([1387.00, 5000.00], [ 2.06288832E+01, 1.48625539E-02, -5.25305276E-06, 8.33772951E-10, -4.91277401E-14, -2.27589076E+04, -7.82962888E+01])), note=u'8/2/95THERM') species(name=u'TC3H6O2HCO', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1387.00], [ 2.03864428E+00, 5.80421003E-02, -4.32123528E-05, 1.58792094E-08, -2.32209543E-12, -2.24284673E+04, 2.03680990E+01]), NASA([1387.00, 5000.00], [ 2.06472678E+01, 1.48526500E-02, -5.25104875E-06, 8.33619219E-10, -4.91256069E-14, -2.88719869E+04, -7.95951389E+01])), note=u'8/2/95THERM') species(name=u'TC3H6OCHO', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1394.00], [ 3.70830259E-01, 5.38475661E-02, -3.82477565E-05, 1.32882237E-08, -1.79228730E-12, -2.18391262E+04, 2.58142112E+01]), NASA([1394.00, 5000.00], [ 1.70371287E+01, 1.54400645E-02, -5.28332886E-06, 8.21085347E-10, -4.76898429E-14, -2.75871941E+04, -6.37271230E+01])), note=u'8/25/95THERM') species(name=u'IC3H6CO', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1397.00], [ 2.28039055E+00, 4.17016989E-02, -3.25089661E-05, 1.37243419E-08, -2.40573132E-12, -1.63939712E+04, 1.38187714E+01]), NASA([1397.00, 5000.00], [ 1.32548232E+01, 1.40142787E-02, -4.78910215E-06, 7.42924342E-10, -4.30737566E-14, -2.00529779E+04, -4.44810221E+01])), note=u'03/03/95THERM') species(name=u'IC3H5CO', atoms='H:5 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 1.87306990E+00, 3.95188508E-02, -3.11404053E-05, 1.28844447E-08, -2.18165308E-12, 2.85270691E+03, 1.68774016E+01]), NASA([1396.00, 5000.00], [ 1.29634401E+01, 1.17954996E-02, -4.04361488E-06, 6.28771516E-10, -3.65209867E-14, -8.26519462E+02, -4.20562575E+01]))) species(name=u'IC3H4CHO-A', atoms='H:5 C:4 O:1', thermo=(NASA([300.00, 1392.00], [ 7.64345054E-01, 4.45242412E-02, -3.61033720E-05, 1.48295287E-08, -2.43809290E-12, 2.44732544E+03, 2.08541848E+01]), NASA([1392.00, 5000.00], [ 1.41736959E+01, 1.09161978E-02, -3.69020878E-06, 5.69228087E-10, -3.29023246E-14, -1.92867979E+03, -5.02663740E+01]))) species(name=u'SC4H7OH-I', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1395.00], [ 2.70103499E+00, 4.17950180E-02, -2.67860575E-05, 9.38191037E-09, -1.41171285E-12, -2.73561190E+04, 1.35316306E+01]), NASA([1395.00, 5000.00], [ 1.30299481E+01, 1.83782479E-02, -6.18529878E-06, 9.49578099E-10, -5.46526348E-14, -3.10723026E+04, -4.22891828E+01])), note=u'L2/00') species(name=u'IC4H9O2', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1432.00], [ 1.77219624E+00, 5.34032789E-02, -3.31041810E-05, 9.24465657E-09, -8.01706642E-13, -1.17768774E+04, 2.09581481E+01]), NASA([1432.00, 5000.00], [ 1.78793870E+01, 1.82474607E-02, -6.01252193E-06, 9.11106794E-10, -5.20018932E-14, -1.74569774E+04, -6.61552973E+01])), note=u'9/1/12') species(name=u'TC4H9O2', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1380.00], [ 2.63892371E+00, 5.44717499E-02, -3.75504698E-05, 1.40479250E-08, -2.27968600E-12, -1.47598933E+04, 1.40325533E+01]), NASA([1380.00, 5000.00], [ 1.80863238E+01, 1.99282971E-02, -6.98287309E-06, 1.10171726E-09, -6.46381057E-14, -2.04420664E+04, -6.97533212E+01])), note=u'9/1/12') species(name=u'IC4H8O2H-I', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1414.00], [ 1.86432620E-01, 6.26430177E-02, -4.83690886E-05, 1.88657148E-08, -2.91189385E-12, -3.59086611E+03, 2.97635367E+01]), NASA([1414.00, 5000.00], [ 1.83915486E+01, 1.73042831E-02, -5.66841018E-06, 8.55414265E-10, -4.86781778E-14, -9.48569748E+03, -6.67673286E+01])), note=u'9/1/12') species(name=u'IC4H8O2H-T', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1413.00], [ 3.84374544E+00, 4.36800978E-02, -2.07599526E-05, 2.51709167E-09, 5.41306513E-13, -6.50766215E+03, 1.34244877E+01]), NASA([1413.00, 5000.00], [ 1.69753885E+01, 1.85198010E-02, -6.09075415E-06, 9.21673609E-10, -5.25502501E-14, -1.14812757E+04, -5.88259039E+01])), note=u'9/1/12') species(name=u'TC4H8O2H-I', atoms='H:9 C:4 O:2', thermo=(NASA([300.00, 1379.00], [ 3.54378349E+00, 5.25201369E-02, -3.69898493E-05, 1.44634925E-08, -2.47536050E-12, -6.98183185E+03, 1.27623539E+01]), NASA([1379.00, 5000.00], [ 1.81415374E+01, 1.94699499E-02, -6.82750014E-06, 1.07773311E-09, -6.32519099E-14, -1.23570939E+04, -6.63491602E+01])), note=u'9/1/12') species(name=u'CC4H8O', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1431.00], [-6.56746688E+00, 7.87298554E-02, -7.33065478E-05, 3.40602701E-08, -6.15674656E-12, -2.71582518E+04, 3.80875851E+01]), NASA([1431.00, 5000.00], [ 1.51841776E+01, 1.64656666E-02, -5.33483091E-06, 7.98149768E-10, -4.51160381E-14, -3.33923434E+04, -7.43746988E+01])), note=u'9/1/12') species(name=u'IC4H8OOH-IO2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1367.00], [ 4.23354857E+00, 5.63088857E-02, -3.15672522E-05, 7.79536931E-09, -6.21665008E-13, -2.22782534E+04, 1.52623111E+01]), NASA([1367.00, 5000.00], [ 2.24664901E+01, 2.09351287E-02, -7.44324128E-06, 1.18589255E-09, -7.00546897E-14, -2.94495457E+04, -8.54241451E+01])), note=u'9/1/12') species(name=u'IC4H8OOH-TO2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1385.00], [ 3.36413530E+00, 6.93742776E-02, -5.70416393E-05, 2.46040165E-08, -4.32848680E-12, -2.51137558E+04, 1.65767339E+01]), NASA([1385.00, 5000.00], [ 2.32464612E+01, 1.88384513E-02, -6.40938087E-06, 9.92649459E-10, -5.75275879E-14, -3.16533132E+04, -8.88301710E+01])), note=u'9/1/12') species(name=u'TC4H8OOH-IO2', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1385.00], [ 3.36413530E+00, 6.93742776E-02, -5.70416393E-05, 2.46040165E-08, -4.32848680E-12, -2.51137558E+04, 1.65767339E+01]), NASA([1385.00, 5000.00], [ 2.32464612E+01, 1.88384513E-02, -6.40938087E-06, 9.92649459E-10, -5.75275879E-14, -3.16533132E+04, -8.88301710E+01])), note=u'9/1/12') species(name=u'IC4KETII', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1387.00], [ 1.15501614E+00, 6.10622345E-02, -4.49711323E-05, 1.70514654E-08, -2.65948602E-12, -3.82747956E+04, 2.69612235E+01]), NASA([1387.00, 5000.00], [ 1.95143059E+01, 1.82377395E-02, -6.38908606E-06, 1.00801571E-09, -5.91440350E-14, -4.46884836E+04, -7.17167584E+01])), note=u'7/19/0THERM') species(name=u'IC4KETIT', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1388.00], [ 1.14243741E+00, 6.33840797E-02, -4.73084738E-05, 1.77145373E-08, -2.67265475E-12, -4.09366796E+04, 2.34844867E+01]), NASA([1388.00, 5000.00], [ 2.09369850E+01, 1.71090955E-02, -6.01892169E-06, 9.52353863E-10, -5.59926176E-14, -4.77819819E+04, -8.27717611E+01])), note=u'7/19/0THERM') species(name=u'TIC4H7Q2-I', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1400.00], [ 4.48426361E+00, 6.61225007E-02, -5.27349018E-05, 2.18215585E-08, -3.66788946E-12, -1.98906586E+04, 1.26719614E+01]), NASA([1400.00, 5000.00], [ 2.33848631E+01, 1.87070035E-02, -6.44021945E-06, 1.00428123E-09, -5.84468189E-14, -2.61180902E+04, -8.76610135E+01])), note=u'5/6/96THERM') species(name=u'IIC4H7Q2-I', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1394.00], [ 4.93055661E+00, 6.05819201E-02, -4.23665566E-05, 1.49122008E-08, -2.10978665E-12, -1.68415495E+04, 1.36228018E+01]), NASA([1394.00, 5000.00], [ 2.30500244E+01, 1.92149194E-02, -6.66622576E-06, 1.04495725E-09, -6.10370520E-14, -2.32086881E+04, -8.39949885E+01])), note=u'7/15/96THERM') species(name=u'IIC4H7Q2-T', atoms='H:9 C:4 O:4', thermo=(NASA([300.00, 1377.00], [ 8.16274487E+00, 4.34463050E-02, -1.76972456E-05, 4.88790666E-10, 9.03915465E-13, -1.96501749E+04, 2.62067299E-01]), NASA([1377.00, 5000.00], [ 2.15070321E+01, 2.05359839E-02, -7.12383399E-06, 1.11655053E-09, -6.52112103E-14, -2.51117508E+04, -7.43379783E+01])), note=u'7/15/96THERM') species(name=u'IC4H7OOH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1386.00], [ 1.31851762E-01, 6.19561224E-02, -4.99343877E-05, 2.09628211E-08, -3.59717924E-12, -1.21399925E+04, 2.93905962E+01]), NASA([1386.00, 5000.00], [ 1.82897194E+01, 1.67815784E-02, -5.80668193E-06, 9.08949180E-10, -5.30513302E-14, -1.82046522E+04, -6.72111342E+01])), note=u'4/15/15') species(name=u'IC4H9O2H', atoms='H:10 C:4 O:2', thermo=(NASA([300.00, 1402.00], [-5.47969191E-01, 6.57428787E-02, -4.70123149E-05, 1.65991096E-08, -2.27331437E-12, -2.82180462E+04, 3.12961385E+01]), NASA([1402.00, 5000.00], [ 1.91651624E+01, 1.93678648E-02, -6.41984435E-06, 9.76947752E-10, -5.59299558E-14, -3.48790978E+04, -7.42063787E+01])), note=u'9/1/12') species(name=u'TC4H9O2H', atoms='H:10 C:4 O:2', thermo=(NASA([300.00, 1382.00], [ 4.45573540E-01, 6.66153523E-02, -5.20932123E-05, 2.22301799E-08, -4.00189859E-12, -3.12260714E+04, 2.37278262E+01]), NASA([1382.00, 5000.00], [ 1.90926853E+01, 2.12697804E-02, -7.46252626E-06, 1.17841127E-09, -6.91795087E-14, -3.77278405E+04, -7.61321196E+01])), note=u'9/1/12') species(name=u'IC4H8', atoms='H:8 C:4', thermo=(NASA([300.00, 1392.00], [ 5.72478139E-02, 4.17768938E-02, -2.49095729E-05, 7.54294402E-09, -9.23202212E-13, -3.72166259E+03, 2.35698905E+01]), NASA([1392.00, 5000.00], [ 1.11444028E+01, 1.81609265E-02, -6.17791116E-06, 9.55481871E-10, -5.52826092E-14, -7.84024684E+03, -3.68508829E+01])), note=u'8/12/15') species(name=u'IC4H7', atoms='H:7 C:4', thermo=(NASA([300.00, 1384.00], [-2.29578762E-01, 4.17842986E-02, -2.66885700E-05, 8.42205744E-09, -1.03175361E-12, 1.43946680E+04, 2.54797645E+01]), NASA([1384.00, 5000.00], [ 1.18999143E+01, 1.51569859E-02, -5.09995449E-06, 7.83722199E-10, -4.51660275E-14, 1.00363555E+04, -4.02286635E+01])), note=u'8/12/15') species(name=u'IC4H7-I1', atoms='H:7 C:4', thermo=(NASA([300.00, 1396.00], [ 9.12464579E-01, 3.88654394E-02, -2.57575714E-05, 9.07760026E-09, -1.33946902E-12, 2.55635553E+04, 2.08634918E+01]), NASA([1396.00, 5000.00], [ 1.11158752E+01, 1.55127192E-02, -5.23769366E-06, 8.05998394E-10, -4.64703390E-14, 2.19488297E+04, -3.41440480E+01])), note=u'5/13/15') species(name=u'IC4H7O2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1404.00], [ 1.43532045E+00, 4.89026570E-02, -3.63600970E-05, 1.41906420E-08, -2.24557878E-12, 3.09284623E+03, 2.41320196E+01]), NASA([1404.00, 5000.00], [ 1.45791608E+01, 1.62136068E-02, -5.26957103E-06, 7.90454323E-10, -4.47755051E-14, -1.20848042E+03, -4.56459433E+01])), note=u'L2/00') species(name=u'IC4H6OOH-I', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1398.00], [ 6.06669321E+00, 3.94950065E-02, -2.52721718E-05, 7.84485641E-09, -8.98876886E-13, 2.87448422E+03, -3.78377026E-01]), NASA([1398.00, 5000.00], [ 1.73601429E+01, 1.42046196E-02, -4.65348263E-06, 7.02209785E-10, -3.99552775E-14, -1.07509366E+03, -6.12822377E+01])), note=u'L2/00') species(name=u'CCYCCOOC-T1', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1394.00], [-5.29767923E+00, 6.65082201E-02, -4.67054235E-05, 1.51029775E-08, -1.74322091E-12, 3.97935712E+03, 5.16412476E+01]), NASA([1394.00, 5000.00], [ 1.68269657E+01, 1.64471921E-02, -5.63767184E-06, 8.78001611E-10, -5.10959632E-14, -3.65710841E+03, -6.74096786E+01])), note=u'THERM') species(name=u'C2CYCOOC-I1', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1388.00], [-2.04718031E+00, 7.26608379E-02, -6.82960279E-05, 3.27505762E-08, -6.23802161E-12, -3.71475599E+02, 1.92056057E+01]), NASA([1388.00, 5000.00], [ 1.89745085E+01, 1.50113808E-02, -5.30728309E-06, 8.42454740E-10, -4.96392976E-14, -6.93111358E+03, -9.08581019E+01])), note=u'7/14') species(name=u'IC4H7O', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1386.00], [ 1.74700687E+00, 4.07783436E-02, -2.44750243E-05, 7.06502958E-09, -7.51570589E-13, 4.86979233E+03, 1.94535999E+01]), NASA([1386.00, 5000.00], [ 1.33457615E+01, 1.61218588E-02, -5.44376403E-06, 8.38199374E-10, -4.83608280E-14, 6.11443644E+02, -4.36818838E+01])), note=u'4/3/0THERM') species(name=u'CVCYCCOC', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1397.00], [-2.45566808E+00, 4.88377067E-02, -3.46186324E-05, 1.26590643E-08, -1.88737988E-12, -6.43460880E+02, 3.58434061E+01]), NASA([1397.00, 5000.00], [ 1.14363523E+01, 1.63250968E-02, -5.57146218E-06, 8.63795613E-10, -5.00701899E-14, -5.44653450E+03, -3.87179379E+01])), note=u'L2/00') species(name=u'CCYC2OCO', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1401.00], [-2.97381263E+00, 6.75615160E-02, -5.79901709E-05, 2.55213006E-08, -4.49991674E-12, -9.93607156E+03, 4.25127997E+01]), NASA([1401.00, 5000.00], [ 1.64352871E+01, 1.65843210E-02, -5.71790511E-06, 8.92586562E-10, -5.19865043E-14, -1.60938498E+04, -5.96946106E+01])), note=u'L2/00') species(name=u'CCYCCOOC-I2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1398.00], [-4.55772603E+00, 7.10221387E-02, -6.05228430E-05, 2.61773944E-08, -4.51390528E-12, 1.32922215E+04, 4.60828737E+01]), NASA([1398.00, 5000.00], [ 1.63388791E+01, 1.65879474E-02, -5.61829108E-06, 8.67331033E-10, -5.01476782E-14, 6.66946988E+03, -6.40322040E+01])), note=u'L2/00') species(name=u'CHOIC3H6O', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1386.00], [ 2.55559437E-01, 5.22086026E-02, -3.72283766E-05, 1.36714420E-08, -2.05638885E-12, -1.97284649E+04, 2.99210251E+01]), NASA([1386.00, 5000.00], [ 1.55511970E+01, 1.67360034E-02, -5.73573457E-06, 8.92095191E-10, -5.18351848E-14, -2.50674335E+04, -5.23215658E+01])), note=u'L2/00') species(name=u'IC3H5OOCH2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1410.00], [-1.26548168E+00, -3.61337863E-03, 7.31803998E-05, -5.49845697E-08, 1.20447492E-11, 1.33108969E+04, 5.33428723E+01]), NASA([1410.00, 5000.00], [ 5.05335676E+00, 3.62904388E-02, -1.54012992E-05, 2.74341619E-09, -1.74718602E-13, 4.08326144E+03, -2.55389509E+00])), note=u'L2/00') species(name=u'CCYCCO-T1', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1389.00], [-1.39311392E+00, 3.81789194E-02, -2.62316288E-05, 8.74877238E-09, -1.11296763E-12, 1.12534953E+04, 3.41877003E+01]), NASA([1389.00, 5000.00], [ 1.03394781E+01, 1.15180335E-02, -3.87496644E-06, 5.95744364E-10, -3.43539552E-14, 7.17658970E+03, -2.89687593E+01])), note=u'L2/00') species(name=u'IC4H8OH-IT', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1391.00], [ 3.05275715E+00, 3.93926461E-02, -1.90686417E-05, 3.86408022E-09, -1.48005244E-13, -1.42263749E+04, 1.60840537E+01]), NASA([1391.00, 5000.00], [ 1.29136746E+01, 2.06583409E-02, -6.98445966E-06, 1.07562552E-09, -6.20443876E-14, -1.81394866E+04, -3.84972088E+01]))) species(name=u'IC4H8OH-TI', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1402.00], [ 2.33169342E+00, 5.13017040E-02, -4.02698872E-05, 1.75150405E-08, -3.16001727E-12, -1.48318978E+04, 1.55368130E+01]), NASA([1402.00, 5000.00], [ 1.46323607E+01, 1.88895981E-02, -6.30561450E-06, 9.62474230E-10, -5.51640163E-14, -1.87976018E+04, -4.93218793E+01]))) species(name=u'IC4H7OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1398.00], [ 2.04124240E+00, 4.14387207E-02, -2.55228632E-05, 8.28133017E-09, -1.10654457E-12, -2.22709637E+04, 1.88699473E+01]), NASA([1398.00, 5000.00], [ 1.23304221E+01, 1.83885172E-02, -6.06721733E-06, 9.19054723E-10, -5.24036171E-14, -2.59452023E+04, -3.67418286E+01]))) species(name=u'IC4H8OH', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1376.00], [ 3.29612707E+00, 3.47649647E-02, -1.02505618E-05, -2.04641931E-09, 1.18879408E-12, -1.45627247E+04, 1.58606320E+01]), NASA([1376.00, 5000.00], [ 1.25605997E+01, 2.10637488E-02, -7.15019648E-06, 1.10439262E-09, -6.38428695E-14, -1.86203249E+04, -3.67889430E+01])), note=u'2/14/95THERM') species(name=u'IC4H6OH', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1402.00], [-1.46664187E+00, 6.03351671E-02, -5.43112644E-05, 2.49299933E-08, -4.52282491E-12, -6.95012413E+03, 3.20768458E+01]), NASA([1402.00, 5000.00], [ 1.53490714E+01, 1.38856699E-02, -4.56427754E-06, 6.90418690E-10, -3.93540403E-14, -1.20164758E+04, -5.55975530E+01]))) species(name=u'TQJC4H8OH', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1415.00], [-6.43419503E-01, 8.49131517E-02, -8.17210578E-05, 3.90979927E-08, -7.27092842E-12, -3.42375932E+04, 2.84394025E+01]), NASA([1415.00, 5000.00], [ 2.29681617E+01, 1.65162786E-02, -5.50247318E-06, 8.39335285E-10, -4.81030625E-14, -4.10051460E+04, -9.34897892E+01]))) species(name=u'TQC4H8OI', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1411.00], [ 7.45747835E-02, 7.46499596E-02, -6.42255048E-05, 2.80908988E-08, -4.87692045E-12, -2.47182737E+04, 2.94511549E+01]), NASA([1411.00, 5000.00], [ 2.13200701E+01, 1.80489663E-02, -6.06124072E-06, 9.29740751E-10, -5.34977374E-14, -3.12966663E+04, -8.20046659E+01]))) species(name=u'QC4H7OHP', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1416.00], [-1.27864186E+00, 8.94492926E-02, -8.78565423E-05, 4.22110919E-08, -7.83450876E-12, -2.58975226E+04, 3.53963909E+01]), NASA([1416.00, 5000.00], [ 2.43481084E+01, 1.50316366E-02, -5.01788017E-06, 7.66774357E-10, -4.40093220E-14, -3.31922320E+04, -9.68211106E+01]))) species(name=u'TQC4H7OHI', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1404.00], [ 2.55843807E+00, 6.37086077E-02, -4.97169945E-05, 1.99225109E-08, -3.21373436E-12, -2.77526909E+04, 1.95001368E+01]), NASA([1404.00, 5000.00], [ 2.08281225E+01, 1.81675094E-02, -6.12943202E-06, 9.43194119E-10, -5.43937008E-14, -3.37386684E+04, -7.74823720E+01])), note=u'L2/00') species(name=u'CCY(CCO)COH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1412.00], [-7.10048774E+00, 9.53371808E-02, -9.78701612E-05, 4.90005646E-08, -9.41685766E-12, -3.98987202E+04, 5.60924667E+01]), NASA([1412.00, 5000.00], [ 1.91884885E+01, 1.56255714E-02, -5.22569800E-06, 7.99171074E-10, -4.58832445E-14, -4.71120302E+04, -7.84579023E+01]))) species(name=u'C2CY(COC)OH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1393.00], [ 5.92324183E-01, 5.52429007E-02, -4.02419018E-05, 1.57152217E-08, -2.57388393E-12, -3.58241476E+04, 2.23378086E+01]), NASA([1393.00, 5000.00], [ 1.56829970E+01, 1.92910506E-02, -6.63718495E-06, 1.03441014E-09, -6.01715267E-14, -4.10598236E+04, -5.85686221E+01]))) species(name=u'IQJC4H8OH', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1410.00], [ 1.81448831E+00, 7.47452750E-02, -7.10895172E-05, 3.44973679E-08, -6.54646593E-12, -3.44023586E+04, 1.77380434E+01]), NASA([1410.00, 5000.00], [ 2.11752212E+01, 1.75144254E-02, -5.73227292E-06, 8.63386596E-10, -4.90282414E-14, -3.98881576E+04, -8.19187015E+01])), note=u'L2/00') species(name=u'IC3H6OHCHO', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1393.00], [ 1.84080874E+00, 5.29601347E-02, -3.94261774E-05, 1.59063430E-08, -2.69565279E-12, -5.01437169E+04, 1.75482756E+01]), NASA([1393.00, 5000.00], [ 1.60254376E+01, 1.85402212E-02, -6.36973877E-06, 9.91732739E-10, -5.76472640E-14, -5.50198923E+04, -5.83074874E+01]))) species(name=u'IQC4H8OT', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1405.00], [ 3.72211529E+00, 6.42864861E-02, -5.52809053E-05, 2.50036630E-08, -4.53471908E-12, -2.43110525E+04, 1.21981167E+01]), NASA([1405.00, 5000.00], [ 2.04823628E+01, 1.82966721E-02, -6.04413378E-06, 9.16380548E-10, -5.22866551E-14, -2.94287153E+04, -7.53563247E+01]))) species(name=u'IQC4H7OHT', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1413.00], [ 3.58900054E+00, 7.25591129E-02, -7.14080484E-05, 3.55250907E-08, -6.84991795E-12, -2.57241250E+04, 1.23766657E+01]), NASA([1413.00, 5000.00], [ 2.19945886E+01, 1.62011186E-02, -5.23758492E-06, 7.81898296E-10, -4.41125515E-14, -3.07383725E+04, -8.16613568E+01]))) species(name=u'CCY(CCOC)OH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1404.00], [-2.84914896E+00, 6.23736856E-02, -4.70326536E-05, 1.84908286E-08, -2.94976027E-12, -3.74257004E+04, 3.83163588E+01]), NASA([1404.00, 5000.00], [ 1.43404718E+01, 1.98311504E-02, -6.60657660E-06, 1.00779570E-09, -5.77614335E-14, -4.30959414E+04, -5.30535015E+01])), note=u'L2/00') species(name=u'CH2COHCH2OOH', atoms='H:6 C:3 O:3', thermo=(NASA([300.00, 1398.00], [-3.89823383E-01, 7.01531131E-02, -7.42036788E-05, 3.84181056E-08, -7.63555985E-12, -3.07879938E+04, 2.86873505E+01]), NASA([1398.00, 5000.00], [ 1.87971268E+01, 1.12783442E-02, -3.90789058E-06, 6.12064651E-10, -3.57305453E-14, -3.61154867E+04, -6.94914300E+01]))) species(name=u'TC3H6OH', atoms='H:7 C:3 O:1', thermo=(NASA([300.00, 1392.00], [ 1.09670360E+00, 3.80727565E-02, -2.75022497E-05, 1.07477493E-08, -1.74895773E-12, -1.40764487E+04, 2.22475799E+01]), NASA([1392.00, 5000.00], [ 1.12222277E+01, 1.36444398E-02, -4.51406709E-06, 7.10523275E-10, -4.22690392E-14, -1.75350136E+04, -3.18911926E+01])), note=u'8/9/4THERM') species(name=u'TQC4H7OHIO2', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1402.00], [ 3.17336206E+00, 7.94005900E-02, -6.51165712E-05, 2.62035931E-08, -4.13406290E-12, -4.84943162E+04, 1.77867184E+01]), NASA([1402.00, 5000.00], [ 2.82564819E+01, 1.66969871E-02, -5.67314614E-06, 8.78350442E-10, -5.09090253E-14, -5.66017464E+04, -1.15147927E+02]))) species(name=u'TQC4H7OHTO2', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1402.00], [ 3.17336206E+00, 7.94005900E-02, -6.51165712E-05, 2.62035931E-08, -4.13406290E-12, -4.84943162E+04, 1.77867184E+01]), NASA([1402.00, 5000.00], [ 2.82564819E+01, 1.66969871E-02, -5.67314614E-06, 8.78350442E-10, -5.09090253E-14, -5.66017464E+04, -1.15147927E+02]))) species(name=u'TQC4H7OHIQ-I', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1384.00], [ 6.09881562E+00, 6.93745451E-02, -5.12049498E-05, 1.81276221E-08, -2.46329781E-12, -3.91393707E+04, 2.93862639E+00]), NASA([1384.00, 5000.00], [ 2.88466964E+01, 1.66289773E-02, -5.74301906E-06, 8.98791324E-10, -5.24794891E-14, -4.69249234E+04, -1.19117836E+02]))) species(name=u'TQC4H7OHIQ-P', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1400.00], [ 3.36947511E+00, 7.96855226E-02, -6.74365765E-05, 2.82233283E-08, -4.65270820E-12, -4.05567534E+04, 1.92726029E+01]), NASA([1400.00, 5000.00], [ 2.81439191E+01, 1.63524649E-02, -5.54998081E-06, 8.58603978E-10, -4.97359401E-14, -4.84502814E+04, -1.11572783E+02]))) species(name=u'IC3H5COHQ', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1504.00], [ 2.64360992E+00, 5.72485066E-02, -3.95907807E-05, 1.27775635E-08, -1.47241476E-12, -3.80099993E+04, 1.77322273E+01]), NASA([1504.00, 5000.00], [ 2.07387831E+01, 1.58360934E-02, -5.27614462E-06, 8.05932218E-10, -4.62682425E-14, -4.41821241E+04, -7.94239893E+01]))) species(name=u'CH2CQCOHQ', atoms='H:6 C:3 O:5', thermo=(NASA([300.00, 1418.00], [-1.61171759E+01, 1.78866440E-01, -2.16751308E-04, 1.15450289E-07, -2.27163078E-11, -5.21165145E+04, 1.14441286E+02]), NASA([1418.00, 5000.00], [ 3.86574091E+01, 4.83815026E-04, -2.10413843E-07, 3.81490832E-11, -2.46187754E-15, -6.56392184E+04, -1.61083579E+02])), note=u'7/1/14') species(name=u'IC3H5Q', atoms='H:6 C:3 O:2', thermo=(NASA([300.00, 1397.00], [ 1.32903007E+00, 4.49170722E-02, -3.51235127E-05, 1.41982181E-08, -2.33335008E-12, -1.21898396E+04, 2.02696565E+01]), NASA([1397.00, 5000.00], [ 1.43424294E+01, 1.28053632E-02, -4.40584813E-06, 6.86848148E-10, -3.99675209E-14, -1.65261025E+04, -4.89934539E+01]))) species(name=u'COHQCYC(COC)', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1319.00], [ 2.40687943E+00, 5.95180442E-02, -3.16913659E-05, 4.23694824E-09, 8.42033474E-13, -5.19694864E+04, 1.88941416E+01]), NASA([1319.00, 5000.00], [ 2.44599226E+01, 1.64187782E-02, -5.74024372E-06, 9.05710407E-10, -5.31829152E-14, -6.01811228E+04, -1.02049722E+02]))) species(name=u'QCYC(CCOC)OH', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1411.00], [-2.09099972E+00, 8.02656739E-02, -6.69756245E-05, 2.79282034E-08, -4.60981823E-12, -5.12529252E+04, 4.11897260E+01]), NASA([1411.00, 5000.00], [ 2.20860197E+01, 1.83743733E-02, -6.29478769E-06, 9.78787994E-10, -5.68621317E-14, -5.89652037E+04, -8.64964494E+01]))) species(name=u'HOCOCQ(CH3)2', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1380.00], [ 1.56326363E+00, 6.77165643E-02, -5.14600149E-05, 1.99184629E-08, -3.16007445E-12, -7.30943302E+04, 2.37255421E+01]), NASA([1380.00, 5000.00], [ 2.28935401E+01, 1.78627606E-02, -6.34627520E-06, 1.01068546E-09, -5.96885712E-14, -8.05400680E+04, -9.08953779E+01]))) species(name=u'IQC4H7OHTO2', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1389.00], [ 3.83287364E+00, 6.90926177E-02, -5.15031144E-05, 1.99235553E-08, -3.17456897E-12, -4.34442789E+04, 1.94648622E+01]), NASA([1389.00, 5000.00], [ 2.41720261E+01, 2.09397176E-02, -7.29061406E-06, 1.14554056E-09, -6.70217517E-14, -5.04772118E+04, -8.95996685E+01]))) species(name=u'IQC4H8OTQ-I', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1386.00], [ 5.90219800E+00, 6.26952142E-02, -4.17351838E-05, 1.35422162E-08, -1.71169663E-12, -3.39620020E+04, 7.89290087E+00]), NASA([1386.00, 5000.00], [ 2.53249383E+01, 2.00634820E-02, -7.01249558E-06, 1.10475030E-09, -6.47561724E-14, -4.09610593E+04, -9.73592779E+01]))) species(name=u'IQC4H7OHTQ-P', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1391.00], [ 3.45242802E+00, 7.14541224E-02, -5.54616790E-05, 2.22754676E-08, -3.66067450E-12, -3.54133076E+04, 2.23024492E+01]), NASA([1391.00, 5000.00], [ 2.45769593E+01, 2.01889393E-02, -7.03584537E-06, 1.10623327E-09, -6.47523225E-14, -4.25783112E+04, -9.05052742E+01]))) species(name=u'CHOC(CH3)OHCH2Q', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1383.00], [ 2.40933530E+00, 6.13326038E-02, -4.03874986E-05, 1.22738404E-08, -1.32997480E-12, -5.83049516E+04, 2.29870742E+01]), NASA([1383.00, 5000.00], [ 2.24480753E+01, 1.78753902E-02, -6.26904597E-06, 9.90084046E-10, -5.81417382E-14, -6.55093075E+04, -8.56747327E+01]))) species(name=u'CO(CH2OOH)2', atoms='H:6 C:3 O:5', thermo=(NASA([300.00, 1393.00], [-2.47626577E+00, 8.93736793E-02, -9.25891121E-05, 4.63168490E-08, -8.93300309E-12, -4.38924057E+04, 4.84479477E+01]), NASA([1393.00, 5000.00], [ 2.43376341E+01, 1.14074110E-02, -4.08931881E-06, 6.55183244E-10, -3.88570518E-14, -5.16862647E+04, -9.01518175E+01]))) species(name=u'CH3COCHO', atoms='H:4 C:3 O:2', thermo=(NASA([300.00, 1381.00], [ 2.08731049E+00, 3.09032484E-02, -1.98794164E-05, 6.26174519E-09, -7.69945504E-13, -3.43989451E+04, 1.82839639E+01]), NASA([1381.00, 5000.00], [ 1.14371190E+01, 1.06773624E-02, -3.68967757E-06, 5.77006752E-10, -3.36532201E-14, -3.78079398E+04, -3.25054087E+01]))) species(name=u'IC3H5OCH2', atoms='H:7 C:4 O:1', thermo=(NASA([298.15, 1000.00], [-2.14798958E+00, 7.00225553E-02, -8.21595440E-05, 5.22589946E-08, -1.34176532E-11, 3.26474773E+03, 3.55145589E+01]), NASA([1000.00, 2000.00], [ 6.64731727E+00, 3.08190709E-02, -1.73209320E-05, 5.01099629E-09, -6.00089387E-13, 1.70679921E+03, -5.91214819E+00])), note=u'6/2/14CZHOU') species(name=u'IC4H7OOCH3', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1386.00], [ 1.26784161E+00, 6.82442475E-02, -5.30807931E-05, 2.27496198E-08, -4.11475065E-12, -1.16767937E+04, 2.44900544E+01]), NASA([1386.00, 5000.00], [ 1.95896715E+01, 2.31057369E-02, -8.02911330E-06, 1.25969946E-09, -7.36169360E-14, -1.80069088E+04, -7.34192482E+01]))) species(name=u'IC4H7OOIC4H7', atoms='H:14 C:8 O:2', thermo=(NASA([300.00, 1390.00], [-2.07881710E-01, 1.04075647E-01, -8.33973077E-05, 3.60897624E-08, -6.47906520E-12, -7.79062693E+03, 3.50446555E+01]), NASA([1390.00, 5000.00], [ 2.80447245E+01, 3.27505220E-02, -1.13220177E-05, 1.77027767E-09, -1.03211988E-13, -1.72683337E+04, -1.15134796E+02]))) species(name=u'C4H8-1', atoms='H:8 C:4', thermo=(NASA([300.00, 1388.00], [ 1.62599556E-01, 4.01052746E-02, -2.18038592E-05, 5.47070727E-09, -4.54073315E-13, -1.65402601E+03, 2.48169258E+01]), NASA([1388.00, 5000.00], [ 1.10189295E+01, 1.82714177E-02, -6.21801907E-06, 9.62038611E-10, -5.56791341E-14, -5.80998818E+03, -3.47942287E+01]))) species(name=u'C4H8-2', atoms='H:8 C:4', thermo=(NASA([300.00, 1383.00], [ 1.30795510E+00, 3.53136624E-02, -1.51866126E-05, 1.64112363E-09, 3.44257620E-13, -3.19767852E+03, 1.81594717E+01]), NASA([1383.00, 5000.00], [ 1.08652083E+01, 1.84123129E-02, -6.26886673E-06, 9.70205962E-10, -5.61638967E-14, -7.09625867E+03, -3.51547481E+01])), note=u'8/12/15') species(name=u'C4H71-1', atoms='H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 8.97231085E-01, 3.77003788E-02, -2.33194855E-05, 7.38468124E-09, -9.50027900E-13, 2.76498158E+04, 2.19835413E+01]), NASA([1390.00, 5000.00], [ 1.10531750E+01, 1.55668782E-02, -5.25853044E-06, 8.09627095E-10, -4.67015477E-14, 2.39455759E+04, -3.31548457E+01]))) species(name=u'C4H71-2', atoms='H:7 C:4', thermo=(NASA([300.00, 1381.00], [ 1.56405993E+00, 3.32162309E-02, -1.59178310E-05, 2.92637814E-09, -3.02645386E-14, 2.57966120E+04, 1.93052496E+01]), NASA([1381.00, 5000.00], [ 1.07105686E+01, 1.63539126E-02, -5.63688038E-06, 8.79591989E-10, -5.12098725E-14, 2.21011255E+04, -3.15300308E+01]))) species(name=u'C4H71-3', atoms='H:7 C:4', thermo=(NASA([300.00, 1367.00], [ 9.40350126E-01, 3.56830321E-02, -1.74384567E-05, 2.78964567E-09, 1.78068599E-13, 1.49303203E+04, 2.11349333E+01]), NASA([1367.00, 5000.00], [ 1.16977564E+01, 1.53404517E-02, -5.16928607E-06, 7.95431212E-10, -4.58914150E-14, 1.07395001E+04, -3.82992966E+01])), note=u'1/13/16') species(name=u'C4H71-4', atoms='H:7 C:4', thermo=(NASA([300.00, 1389.00], [ 5.36903096E-01, 3.66356251E-02, -2.07814610E-05, 5.74895154E-09, -6.05742821E-13, 2.30645349E+04, 2.53369983E+01]), NASA([1389.00, 5000.00], [ 1.03875084E+01, 1.63677264E-02, -5.58416036E-06, 8.65388736E-10, -5.01415385E-14, 1.93282846E+04, -2.86081068E+01]))) species(name=u'C4H72-2', atoms='H:7 C:4', thermo=(NASA([300.00, 1378.00], [ 2.46499885E+00, 2.94957335E-02, -1.08904521E-05, 9.17747264E-11, 5.46417906E-13, 2.42904093E+04, 1.44728237E+01]), NASA([1378.00, 5000.00], [ 1.05359634E+01, 1.65535631E-02, -5.71669066E-06, 8.93155269E-10, -5.20432637E-14, 2.08161211E+04, -3.11046229E+01])), note=u'8/12/15') species(name=u'C4H71-O', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1395.00], [-1.60619192E+00, 5.58562682E-02, -4.35595767E-05, 1.70589279E-08, -2.65635180E-12, 4.85090326E+03, 3.47112559E+01]), NASA([1395.00, 5000.00], [ 1.53137780E+01, 1.43427017E-02, -4.81625517E-06, 7.39574839E-10, -4.26140814E-14, -7.29342884E+02, -5.52937859E+01])), note=u'4/3/0THERM') species(name=u'PC4H8OH-2', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 1.89476538E+00, 4.87803114E-02, -3.26702980E-05, 1.17119949E-08, -1.77100238E-12, -1.07455371E+04, 2.06226225E+01]), NASA([1396.00, 5000.00], [ 1.47198620E+01, 1.93691825E-02, -6.59356634E-06, 1.02018538E-09, -5.90410746E-14, -1.53023402E+04, -4.85296396E+01]))) species(name=u'SC4H8OH-1', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1405.00], [ 1.78282749E+00, 5.18872497E-02, -3.89600849E-05, 1.57818686E-08, -2.64133852E-12, -1.28305019E+04, 2.00308244E+01]), NASA([1405.00, 5000.00], [ 1.50517242E+01, 1.84748629E-02, -6.15327969E-06, 9.38017339E-10, -5.37214281E-14, -1.71974443E+04, -5.03733848E+01]))) species(name=u'SC4H8OH-3', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1403.00], [ 1.93185505E+00, 4.79506224E-02, -3.23719194E-05, 1.16232751E-08, -1.72498918E-12, -1.39431370E+04, 2.03995003E+01]), NASA([1403.00, 5000.00], [ 1.42453780E+01, 1.89491000E-02, -6.27403528E-06, 9.52692609E-10, -5.44157896E-14, -1.81803642E+04, -4.56206494E+01]))) species(name=u'C4H71-3OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1385.00], [ 7.16707858E-02, 5.04772909E-02, -3.50356983E-05, 1.30539199E-08, -2.07783174E-12, -2.16983717E+04, 2.82072724E+01]), NASA([1385.00, 5000.00], [ 1.42401634E+01, 1.83038695E-02, -6.37213444E-06, 1.00099740E-09, -5.85511411E-14, -2.68183960E+04, -4.83949774E+01]))) species(name=u'C4H71-4OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1396.00], [-2.12276307E-01, 4.86358034E-02, -3.17241965E-05, 1.04986646E-08, -1.39007078E-12, -2.00365173E+04, 3.04092052E+01]), NASA([1396.00, 5000.00], [ 1.33437331E+01, 1.82063693E-02, -6.15150719E-06, 9.47318576E-10, -5.46543216E-14, -2.48479001E+04, -4.27998774E+01]))) species(name=u'C4H71-1OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1402.00], [-4.65981165E-01, 5.56573217E-02, -4.50578305E-05, 1.93726056E-08, -3.38967639E-12, -2.31007894E+04, 2.79744544E+01]), NASA([1402.00, 5000.00], [ 1.42586569E+01, 1.71932504E-02, -5.74956414E-06, 8.79089774E-10, -5.04586493E-14, -2.78051048E+04, -4.96581579E+01]))) species(name=u'C4H71-2OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1404.00], [-1.28560619E+00, 6.35758020E-02, -5.85328191E-05, 2.80452715E-08, -5.32187122E-12, -2.51538600E+04, 2.93802791E+01]), NASA([1404.00, 5000.00], [ 1.50658194E+01, 1.65276030E-02, -5.52197706E-06, 8.43591643E-10, -4.83870716E-14, -2.99737946E+04, -5.53405024E+01]))) species(name=u'C4H72-1OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1367.00], [ 2.94637661E+00, 3.45852975E-02, -1.10024787E-05, -1.33281467E-09, 9.54964043E-13, -2.12241816E+04, 1.55037145E+01]), NASA([1367.00, 5000.00], [ 1.32893235E+01, 1.93843938E-02, -6.80733358E-06, 1.07559847E-09, -6.31698641E-14, -2.58627911E+04, -4.34782359E+01]))) species(name=u'C4H72-2OH', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1402.00], [-1.84033728E-01, 5.90104774E-02, -5.22507028E-05, 2.44135801E-08, -4.56518659E-12, -2.66717960E+04, 2.36075268E+01]), NASA([1402.00, 5000.00], [ 1.49411596E+01, 1.66289929E-02, -5.55627511E-06, 8.48898851E-10, -4.86949390E-14, -3.12496851E+04, -5.51730870E+01]))) species(name=u'SQC4H8OP', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1421.00], [ 3.92966105E+00, 5.67740736E-02, -3.88077818E-05, 1.31554059E-08, -1.72822772E-12, -2.14649445E+04, 1.32313419E+01]), NASA([1421.00, 5000.00], [ 2.02482113E+01, 1.90403096E-02, -6.41818812E-06, 9.86791658E-10, -5.68666168E-14, -2.70686177E+04, -7.43734665E+01]))) species(name=u'PQC4H8OS', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1403.00], [ 2.68979886E+00, 6.10664073E-02, -4.46910607E-05, 1.68939056E-08, -2.59692346E-12, -2.12460925E+04, 1.94271757E+01]), NASA([1403.00, 5000.00], [ 1.99993833E+01, 1.96391125E-02, -6.70755815E-06, 1.04036085E-09, -6.03187960E-14, -2.71257575E+04, -7.31284601E+01]))) species(name=u'PQC4H7OHS-3', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1404.00], [ 3.14058820E+00, 5.94343278E-02, -4.55414505E-05, 1.85507067E-08, -3.10109441E-12, -2.40765022E+04, 1.99412365E+01]), NASA([1404.00, 5000.00], [ 1.89703648E+01, 1.96512375E-02, -6.61522830E-06, 1.01590849E-09, -5.84889733E-14, -2.92876345E+04, -6.40682635E+01]))) species(name=u'NC4KET12OH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1384.00], [ 5.20269850E-01, 5.40316915E-02, -3.57074151E-05, 1.18022134E-08, -1.57485744E-12, -4.67781081E+04, 2.89999061E+01]), NASA([1384.00, 5000.00], [ 1.68650782E+01, 1.83319076E-02, -6.41389893E-06, 1.01105283E-09, -5.92858731E-14, -5.27353126E+04, -5.97188408E+01]))) species(name=u'SQC4H7OHS-4', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1414.00], [ 3.37952725E+00, 6.50949152E-02, -5.59109752E-05, 2.49644089E-08, -4.44896795E-12, -2.51501593E+04, 1.58596901E+01]), NASA([1414.00, 5000.00], [ 2.06664415E+01, 1.78772156E-02, -5.93193686E-06, 9.02005813E-10, -5.15691990E-14, -3.04132233E+04, -7.44595459E+01]))) species(name=u'SQC4H8OS', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1424.00], [ 3.45579406E+00, 6.10420456E-02, -4.64106547E-05, 1.80687264E-08, -2.81124474E-12, -2.34835698E+04, 1.39991890E+01]), NASA([1424.00, 5000.00], [ 2.05363895E+01, 1.85261859E-02, -6.18257770E-06, 9.44045247E-10, -5.41390400E-14, -2.90453556E+04, -7.66224497E+01]))) species(name=u'NC4KET23OH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1386.00], [ 1.64761234E+00, 4.74122084E-02, -2.72508571E-05, 7.25755846E-09, -6.68682869E-13, -5.04946247E+04, 2.37800424E+01]), NASA([1386.00, 5000.00], [ 1.54636087E+01, 1.92120108E-02, -6.64681122E-06, 1.03988604E-09, -6.06552757E-14, -5.57292725E+04, -5.19147488E+01])), note=u'7/27/15') species(name=u'SC4H8OH-3O2', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1417.00], [ 1.78918281E+00, 6.62988026E-02, -5.52280656E-05, 2.40247962E-08, -4.18762027E-12, -3.30428157E+04, 2.28885942E+01]), NASA([1417.00, 5000.00], [ 1.93082953E+01, 1.92156764E-02, -6.34250732E-06, 9.60912935E-10, -5.47939937E-14, -3.84370805E+04, -6.88887622E+01]))) species(name=u'CCY(COCC)OH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1328.00], [-6.13260697E+00, 7.75376285E-02, -6.73066149E-05, 2.82841623E-08, -4.65470382E-12, -3.57825027E+04, 5.53089299E+01]), NASA([1328.00, 5000.00], [ 1.03816782E+01, 2.53052690E-02, -1.00511826E-05, 1.68204740E-09, -9.58092966E-14, -3.94348914E+04, -2.73522595E+01]))) species(name=u'C4H7O2-1', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1684.00], [ 5.16434924E+00, 2.53427725E-02, -1.39669041E-06, -6.00713944E-09, 1.76696879E-12, 5.03210693E+03, 4.37441148E+00]), NASA([1684.00, 5000.00], [ 1.12685690E+01, 2.01724820E-02, -7.41925667E-06, 1.21275519E-09, -7.30115348E-14, 2.13876442E+03, -3.15208064E+01])), note=u'9/8/14') species(name=u'C4H6-1', atoms='H:6 C:4', thermo=(NASA([200.00, 1000.00], [ 2.42819263E+00, 2.49821955E-02, 6.27370548E-06, -2.61747866E-08, 1.26585079E-11, 1.80248564E+04, 1.36683982E+01]), NASA([1000.00, 6000.00], [ 7.81179394E+00, 1.79733772E-02, -6.61044149E-06, 1.05501491E-09, -6.19297169E-14, 1.61770171E+04, -1.59658015E+01])), note=u'L10/93') species(name=u'AC3H5OCH2', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1397.00], [ 1.20089076E+00, 4.24760987E-02, -2.94114641E-05, 1.11824860E-08, -1.81309530E-12, 7.26792055E+03, 2.43628654E+01]), NASA([1397.00, 5000.00], [ 1.19880368E+01, 1.70263516E-02, -5.78617265E-06, 8.94150465E-10, -5.16994613E-14, 3.48367473E+03, -3.35860630E+01])), note=u'9/8/14') species(name=u'SC3H5OCH2-1', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1382.00], [ 2.35694446E-01, 4.67367652E-02, -3.04880689E-05, 9.75216148E-09, -1.23281228E-12, 7.11668364E+03, 2.81378517E+01]), NASA([1382.00, 5000.00], [ 1.47022035E+01, 1.55342107E-02, -5.45701052E-06, 8.62544885E-10, -5.06734446E-14, 1.81294800E+03, -5.05120353E+01]))) species(name=u'C8H141-5,3-4', atoms='H:14 C:8', thermo=(NASA([300.00, 1396.00], [-2.52713194E+00, 9.28837673E-02, -6.67176819E-05, 2.53683579E-08, -4.01212661E-12, -4.55965940E+01, 4.23180878E+01]), NASA([1396.00, 5000.00], [ 2.30690680E+01, 3.23154042E-02, -1.10795683E-05, 1.72276354E-09, -1.00052582E-13, -8.91240214E+03, -9.49655754E+01]))) species(name=u'C8H141-5,3', atoms='H:14 C:8', thermo=(NASA([300.00, 1392.00], [-1.02072126E+00, 8.47808555E-02, -5.47568199E-05, 1.81792070E-08, -2.47335881E-12, -4.53248586E+02, 3.64247438E+01]), NASA([1392.00, 5000.00], [ 2.25173982E+01, 3.26748629E-02, -1.11807923E-05, 1.73629966E-09, -1.00752481E-13, -8.96062790E+03, -9.10857551E+01])), note=u'8/25/15') species(name=u'C8H142-6', atoms='H:14 C:8', thermo=(NASA([300.00, 1386.00], [ 3.43524821E-01, 7.72359120E-02, -4.34861460E-05, 1.12949093E-08, -9.77995416E-13, -8.37798357E+02, 2.98241439E+01]), NASA([1386.00, 5000.00], [ 2.20960852E+01, 3.27887472E-02, -1.11700037E-05, 1.72970378E-09, -1.00179059E-13, -9.04951881E+03, -8.92942652E+01])), note=u'8/25/15') species(name=u'C8H131-5,3-4,TA', atoms='H:13 C:8', thermo=(NASA([300.00, 1394.00], [-3.23996819E+00, 9.13494930E-02, -6.60037456E-05, 2.51706078E-08, -3.99030974E-12, 1.64345368E+04, 4.49498860E+01]), NASA([1394.00, 5000.00], [ 2.22822575E+01, 3.10651867E-02, -1.06940907E-05, 1.66739777E-09, -9.70243450E-14, 7.57680613E+03, -9.19858764E+01]))) species(name=u'C8H131-5,3,TA', atoms='H:13 C:8', thermo=(NASA([300.00, 1389.00], [-5.03201172E-01, 7.78854227E-02, -4.63156182E-05, 1.32834166E-08, -1.42623050E-12, 1.58388712E+04, 3.26514434E+01]), NASA([1389.00, 5000.00], [ 2.16161787E+01, 3.14326704E-02, -1.07786324E-05, 1.67632587E-09, -9.73755313E-14, 7.60897211E+03, -8.80384104E+01]))) species(name=u'C8H131-5,3,SA', atoms='H:13 C:8', thermo=(NASA([300.00, 1392.00], [-1.32185914E+00, 8.30473789E-02, -5.42213233E-05, 1.80737386E-08, -2.45105483E-12, 1.65183103E+04, 3.67169651E+01]), NASA([1392.00, 5000.00], [ 2.21141889E+01, 3.09871348E-02, -1.06198459E-05, 1.65100088E-09, -9.58788408E-14, 8.08509780E+03, -9.01448021E+01]))) species(name=u'C8H131-5,3,PA', atoms='H:13 C:8', thermo=(NASA([300.00, 1389.00], [-1.57063382E+00, 8.60080913E-02, -5.83884368E-05, 2.02048105E-08, -2.83115953E-12, 1.77015232E+04, 3.95476224E+01]), NASA([1389.00, 5000.00], [ 2.32085707E+01, 2.97529224E-02, -1.01333635E-05, 1.56925634E-09, -9.09001242E-14, 8.95338901E+03, -9.40777602E+01]))) species(name=u'C8H132-6,SA', atoms='H:13 C:8', thermo=(NASA([300.00, 1387.00], [ 2.20017932E-01, 7.48621425E-02, -4.21239973E-05, 1.07414215E-08, -8.66560315E-13, 1.61027987E+04, 2.99517204E+01]), NASA([1387.00, 5000.00], [ 2.16167233E+01, 3.12260643E-02, -1.06640216E-05, 1.65409816E-09, -9.59112187E-14, 8.03384556E+03, -8.72194430E+01]))) species(name=u'C8H132-6,PA', atoms='H:13 C:8', thermo=(NASA([300.00, 1378.00], [ 1.05119796E-01, 7.70150350E-02, -4.48890925E-05, 1.19516688E-08, -1.04377517E-12, 1.72713386E+04, 3.22058738E+01]), NASA([1378.00, 5000.00], [ 2.29293875E+01, 2.97187394E-02, -1.00712335E-05, 1.55505094E-09, -8.99129602E-14, 8.77975921E+03, -9.24517461E+01]))) species(name=u'C6H101-3,3', atoms='H:10 C:6', thermo=(NASA([300.00, 1395.00], [-3.01310455E-02, 6.43105079E-02, -4.75083462E-05, 1.89877768E-08, -3.17681035E-12, 2.82367411E+03, 2.49254708E+01]), NASA([1395.00, 5000.00], [ 1.69678361E+01, 2.28868236E-02, -7.78758381E-06, 1.20465198E-09, -6.97080856E-14, -2.97276905E+03, -6.58632941E+01]))) species(name=u'C8H131-5,3-4,TAO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1394.00], [ 1.00679908E+00, 8.90191278E-02, -6.27963646E-05, 2.24161585E-08, -3.20587060E-12, 4.56422741E+03, 2.76546640E+01]), NASA([1394.00, 5000.00], [ 2.70579050E+01, 2.84726632E-02, -9.66434779E-06, 1.49337149E-09, -8.63788413E-14, -4.43111126E+03, -1.12228392E+02]))) species(name=u'C8H131-5,3,TAO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1396.00], [ 1.46771925E+00, 7.67800622E-02, -5.63189881E-05, 2.22689786E-08, -3.64813515E-12, 1.17475936E+03, 1.45619856E+01]), NASA([1396.00, 5000.00], [ 2.16638860E+01, 2.77253448E-02, -9.69375951E-06, 1.67582120E-09, -1.08059396E-13, -5.70300683E+03, -9.33237797E+01]))) species(name=u'C8H131-5,3,SAO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1385.00], [ 1.60953926E+00, 8.39738786E-02, -5.49469234E-05, 1.84255257E-08, -2.56040058E-12, 5.33713436E+03, 2.62653941E+01]), NASA([1385.00, 5000.00], [ 2.61023602E+01, 3.05036647E-02, -1.06268215E-05, 1.67026867E-09, -9.77389024E-14, -3.64744193E+03, -1.06781316E+02]))) species(name=u'C8H131-5,3,PAO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1374.00], [ 3.91532442E+00, 7.10319966E-02, -3.55623644E-05, 6.98595095E-09, -1.83465840E-13, 7.22911524E+03, 1.67145758E+01]), NASA([1374.00, 5000.00], [ 2.51902631E+01, 3.15630048E-02, -1.10568300E-05, 1.74424175E-09, -1.02327221E-13, -1.34401684E+03, -1.01448477E+02]))) species(name=u'C8H132-6,SAO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1381.00], [ 3.34168622E+00, 7.49917518E-02, -4.18382842E-05, 1.06108028E-08, -8.96488454E-13, 5.24458399E+03, 1.86128166E+01]), NASA([1381.00, 5000.00], [ 2.54267504E+01, 3.10421548E-02, -1.08045689E-05, 1.69716523E-09, -9.92701997E-14, -3.28641768E+03, -1.02872762E+02]))) species(name=u'C8H132-6,PAO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 2014.00], [ 6.30807632E+00, 5.80374259E-02, -1.75637726E-05, -2.70887760E-09, 1.61702129E-12, 7.07839485E+03, 6.29344560E+00]), NASA([2014.00, 5000.00], [ 1.99391776E+01, 3.79081645E-02, -1.37893231E-05, 2.23770591E-09, -1.34044177E-13, 1.42981257E+03, -7.07923233E+01]))) species(name=u'C7H111-5,3,6P', atoms='H:11 C:7', thermo=(NASA([300.00, 1396.00], [-6.76848821E-01, 7.38082653E-02, -5.35945220E-05, 2.06293915E-08, -3.29701110E-12, 3.28160434E+04, 3.40518079E+01]), NASA([1396.00, 5000.00], [ 1.95787047E+01, 2.54213538E-02, -8.68127275E-06, 1.34629701E-09, -7.80464853E-14, 2.58537943E+04, -7.44112330E+01]))) species(name=u'C7H111-5,1P', atoms='H:11 C:7', thermo=(NASA([300.00, 1388.00], [ 8.16831855E-01, 6.56745024E-02, -4.14490949E-05, 1.32234876E-08, -1.69289568E-12, 3.27646149E+04, 2.75442934E+01]), NASA([1388.00, 5000.00], [ 1.91915682E+01, 2.55013021E-02, -8.65881522E-06, 1.33796943E-09, -7.73784878E-14, 2.60946287E+04, -7.21387547E+01]))) species(name=u'C4H64,2-1OH', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1366.00], [ 2.50804582E+00, 3.53393033E-02, -1.41418095E-05, 5.65501810E-10, 5.94838384E-13, -3.08574102E+03, 1.81061546E+01]), NASA([1366.00, 5000.00], [ 1.36259446E+01, 1.70233137E-02, -6.00460246E-06, 9.51603754E-10, -5.60055773E-14, -7.81498890E+03, -4.44948073E+01]))) species(name=u'C4H63,1-1OH', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1401.00], [-5.96640682E-01, 5.31885124E-02, -4.34791765E-05, 1.86514084E-08, -3.23780972E-12, -6.15543596E+03, 2.74734171E+01]), NASA([1401.00, 5000.00], [ 1.38675222E+01, 1.54795810E-02, -5.17720236E-06, 7.91828077E-10, -4.54656891E-14, -1.07655481E+04, -4.87820652E+01]))) species(name=u'C4H63,1-3OH', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1380.00], [ 5.96155469E-01, 4.35893351E-02, -2.65985265E-05, 8.14250262E-09, -1.02316366E-12, -5.05630797E+03, 2.43923636E+01]), NASA([1380.00, 5000.00], [ 1.33633351E+01, 1.70222596E-02, -5.95245190E-06, 9.37896168E-10, -5.49767305E-14, -9.90113178E+03, -4.54753472E+01]))) species(name=u'C4H63,1-2OH', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1404.00], [-1.58903600E+00, 6.17722944E-02, -5.78263835E-05, 2.78090017E-08, -5.26779799E-12, -8.17977186E+03, 2.96999338E+01]), NASA([1404.00, 5000.00], [ 1.46899596E+01, 1.48008021E-02, -4.94483770E-06, 7.55542892E-10, -4.33461574E-14, -1.29448240E+04, -5.45653093E+01]))) species(name=u'C4H5OH-13', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1405.00], [-1.60022758E+00, 6.12386329E-02, -6.18933585E-05, 3.14927455E-08, -6.20396658E-12, -9.77435172E+03, 3.08328186E+01]), NASA([1405.00, 5000.00], [ 1.40975061E+01, 1.29826578E-02, -4.36356696E-06, 6.69260196E-10, -3.84920001E-14, -1.41099189E+04, -4.94340793E+01])), note=u'9/24/15') species(name=u'SQC4H7OHP-4', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1410.00], [ 1.44518283E+00, 6.52944119E-02, -5.10380130E-05, 2.05238910E-08, -3.32050656E-12, -2.29059890E+04, 2.78546218E+01]), NASA([1410.00, 5000.00], [ 1.99207495E+01, 1.89422879E-02, -6.39488327E-06, 9.84231371E-10, -5.67606301E-14, -2.89250584E+04, -7.01061222E+01]))) species(name=u'CY(CCCO)COH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1396.00], [-6.97589766E+00, 7.98392838E-02, -7.11131714E-05, 3.16611877E-08, -5.61324136E-12, -3.35777839E+04, 6.12093340E+01]), NASA([1396.00, 5000.00], [ 1.34636332E+01, 2.28745777E-02, -9.93619553E-06, 1.89605197E-09, -1.26466856E-13, -3.96396606E+04, -4.51064489E+01]))) species(name=u'NC4KET21OH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1507.00], [ 5.46677192E+00, 3.01119974E-02, -2.59548850E-06, -7.61700554E-09, 2.55573161E-12, -4.89909104E+04, 6.33307684E+00]), NASA([1507.00, 5000.00], [ 1.52252911E+01, 1.86615017E-02, -6.30658772E-06, 9.72355897E-10, -5.61770184E-14, -5.34759661E+04, -5.00397269E+01]))) species(name=u'C2H5CHOHCO', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1389.00], [-2.44749259E+00, 6.46308488E-02, -5.10457937E-05, 1.99850773E-08, -3.12214490E-12, -2.66670442E+04, 3.95566556E+01]), NASA([1389.00, 5000.00], [ 1.82917246E+01, 1.48007410E-02, -5.24974573E-06, 8.35220286E-10, -4.92942253E-14, -3.36703722E+04, -7.12363783E+01]))) species(name=u'CH3COCOHCH3', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1395.00], [-1.65607674E+00, 6.08409982E-02, -4.85215440E-05, 1.97794382E-08, -3.26305133E-12, -3.05158227E+04, 3.58911868E+01]), NASA([1395.00, 5000.00], [ 1.65624631E+01, 1.59037217E-02, -5.54554278E-06, 8.72274939E-10, -5.10735025E-14, -3.65884887E+04, -6.10833920E+01]))) species(name=u'C2H4COCH2OH', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1462.00], [ 7.98874348E+00, 1.41152447E-02, 1.86299924E-05, -1.99223089E-08, 5.12983835E-12, -2.98706372E+04, -1.87192030E+00]), NASA([1462.00, 5000.00], [ 1.40828195E+01, 1.76833414E-02, -6.09759192E-06, 9.52794521E-10, -5.55571628E-14, -3.37518398E+04, -4.08944306E+01]))) species(name=u'CH3COHCO', atoms='H:4 C:3 O:2', thermo=(NASA([300.00, 1410.00], [ 8.25855205E-01, 5.22217422E-02, -5.66992291E-05, 2.94815948E-08, -5.81714952E-12, -3.50157127E+04, 1.78488731E+01]), NASA([1410.00, 5000.00], [ 1.50110709E+01, 7.26697312E-03, -2.42872486E-06, 3.71246886E-10, -2.13068531E-14, -3.87354954E+04, -5.41005540E+01])), note=u'9/24/15') species(name=u'CH2COHCHO', atoms='H:4 C:3 O:2', thermo=(NASA([300.00, 1406.00], [ 5.76639663E-02, 5.16589617E-02, -5.49773816E-05, 2.83487148E-08, -5.57464421E-12, -3.39594513E+04, 2.29757289E+01]), NASA([1406.00, 5000.00], [ 1.40200417E+01, 7.95092924E-03, -2.63244516E-06, 3.99896432E-10, -2.28538120E-14, -3.76808145E+04, -4.80457990E+01])), note=u'9/24/15') species(name=u'SQC4H7OHP-4O2', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1402.00], [ 2.62618431E+00, 7.26812595E-02, -5.64956508E-05, 2.25892409E-08, -3.65246549E-12, -4.08999596E+04, 2.65615323E+01]), NASA([1402.00, 5000.00], [ 2.35936348E+01, 2.08588461E-02, -7.13602285E-06, 1.10820581E-09, -6.43133049E-14, -4.78452356E+04, -8.49505816E+01]))) species(name=u'PQC4H7OHS-3O2', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1414.00], [ 2.90986916E+00, 7.76596028E-02, -6.68513896E-05, 2.93627835E-08, -5.12008013E-12, -4.31551961E+04, 2.29130715E+01]), NASA([1414.00, 5000.00], [ 2.46607662E+01, 1.92947770E-02, -6.45433722E-06, 9.87246207E-10, -5.66889630E-14, -4.98467067E+04, -9.10424907E+01]))) species(name=u'SQC4H7OHS-4O2', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1414.00], [ 2.90986916E+00, 7.76596028E-02, -6.68513896E-05, 2.93627835E-08, -5.12008013E-12, -4.31551961E+04, 2.29130715E+01]), NASA([1414.00, 5000.00], [ 2.46607662E+01, 1.92947770E-02, -6.45433722E-06, 9.87246207E-10, -5.66889630E-14, -4.98467067E+04, -9.10424907E+01]))) species(name=u'C4H7O2-1,3OOH', atoms='H:9 C:4 O:5', thermo=(NASA([300.00, 1425.00], [ 4.88339443E+00, 7.18219147E-02, -5.86792171E-05, 2.42823866E-08, -3.98538527E-12, -3.36575518E+04, 1.24696185E+01]), NASA([1425.00, 5000.00], [ 2.54691227E+01, 1.86441036E-02, -6.23825706E-06, 9.54422873E-10, -5.48154425E-14, -4.01531561E+04, -9.60389710E+01]))) species(name=u'NC4KET13OH-2', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1395.00], [ 2.13332105E+00, 6.69840817E-02, -5.19672275E-05, 2.03864253E-08, -3.22074763E-12, -5.90962942E+04, 2.40964870E+01]), NASA([1395.00, 5000.00], [ 2.25434165E+01, 1.76377030E-02, -6.14926113E-06, 9.67201484E-10, -5.66321794E-14, -6.59724022E+04, -8.48522697E+01]))) species(name=u'NC4KET24OH-1', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1672.00], [ 7.17383002E+00, 3.72830917E-02, -7.30000099E-06, -5.42423663E-09, 1.94298976E-12, -5.91469605E+04, 3.98040888E+00]), NASA([1672.00, 5000.00], [ 1.76639507E+01, 2.38921914E-02, -8.87612081E-06, 1.46065294E-09, -8.83476797E-14, -6.36561283E+04, -5.60405234E+01]))) species(name=u'NC4KET24OH-3', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1392.00], [ 2.60979522E+00, 6.11530456E-02, -4.50409252E-05, 1.73313054E-08, -2.75573967E-12, -6.07708447E+04, 2.44892030E+01]), NASA([1392.00, 5000.00], [ 2.02237496E+01, 1.94540798E-02, -6.73928381E-06, 1.05529414E-09, -6.15931037E-14, -6.68651215E+04, -6.99676945E+01]))) species(name=u'C4H6OHOOH1-4-3', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1398.00], [-1.90016482E+00, 7.72727339E-02, -6.79667571E-05, 2.98158102E-08, -5.16343458E-12, -3.01649655E+04, 4.06810164E+01]), NASA([1398.00, 5000.00], [ 2.15163584E+01, 1.55811846E-02, -5.27569793E-06, 8.14810620E-10, -4.71424652E-14, -3.74825726E+04, -8.24101150E+01]))) species(name=u'C4H6OHOOH2-2-1', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1396.00], [ 4.72576793E-02, 7.85787048E-02, -7.68006410E-05, 3.79206120E-08, -7.33203833E-12, -3.51140091E+04, 2.80064858E+01]), NASA([1396.00, 5000.00], [ 2.16656460E+01, 1.59965487E-02, -5.52214578E-06, 8.62740322E-10, -5.02768063E-14, -4.14875437E+04, -8.39377540E+01]))) species(name=u'C4H6OHOOH1-3-4', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1391.00], [ 9.44277749E-01, 6.34330602E-02, -4.99455695E-05, 2.05720571E-08, -3.48143957E-12, -3.17827282E+04, 2.92923796E+01]), NASA([1391.00, 5000.00], [ 1.93445152E+01, 1.82185729E-02, -6.34491630E-06, 9.97097673E-10, -5.83420009E-14, -3.79952136E+04, -6.88144861E+01]))) species(name=u'C4H6OHOOH1-2-3', atoms='H:8 C:4 O:3', thermo=(NASA([300.00, 1403.00], [-2.88475927E+00, 9.16099207E-02, -9.37152074E-05, 4.66406895E-08, -8.92736049E-12, -3.52899912E+04, 3.92851633E+01]), NASA([1403.00, 5000.00], [ 2.32793098E+01, 1.38280934E-02, -4.61330737E-06, 7.05319574E-10, -4.05174739E-14, -4.26348237E+04, -9.51979841E+01]))) species(name=u'HOCH2CHO', atoms='H:4 C:2 O:2', thermo=(NASA([300.00, 1680.00], [ 4.35084369E+00, 1.50412895E-02, -5.95083030E-07, -3.75736217E-09, 1.09353598E-12, -3.91654526E+04, 8.09610238E+00]), NASA([1680.00, 5000.00], [ 7.99598542E+00, 1.20664034E-02, -4.43693399E-06, 7.25167046E-10, -4.36535460E-14, -4.09020567E+04, -1.33754312E+01])), note=u'9/24/15') species(name=u'C4H71-4OOH', atoms='H:8 C:4 O:2', thermo=(NASA([300.00, 1392.00], [ 1.31653247E+00, 5.16546159E-02, -3.47310922E-05, 1.20405755E-08, -1.71650639E-12, -1.17754576E+04, 2.46384545E+01]), NASA([1392.00, 5000.00], [ 1.59871304E+01, 1.86028119E-02, -6.40003189E-06, 9.97531711E-10, -5.80334203E-14, -1.70152141E+04, -5.46227137E+01]))) species(name=u'C4H71-4O2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1390.00], [ 2.09042625E+00, 4.57130080E-02, -2.94815830E-05, 9.69604853E-09, -1.30061388E-12, 4.88932667E+03, 2.15456077E+01]), NASA([1390.00, 5000.00], [ 1.50240251E+01, 1.72860962E-02, -5.94297061E-06, 9.25861430E-10, -5.38461748E-14, 1.92460667E+02, -4.85941022E+01])), note=u'9/25/15') species(name=u'C4H61-3OOH4', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1391.00], [ 1.00320366E+00, 4.99893791E-02, -3.43100656E-05, 1.20104294E-08, -1.71132691E-12, 5.17744264E+03, 2.49842453E+01]), NASA([1391.00, 5000.00], [ 1.55818475E+01, 1.69176098E-02, -5.84009100E-06, 9.12401042E-10, -5.31699330E-14, 1.20753065E+01, -5.36683745E+01]))) species(name=u'C4H6O1-3OOH4', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1386.00], [ 3.83045773E+00, 5.07388403E-02, -3.42226447E-05, 1.13486298E-08, -1.48529245E-12, -5.61786232E+03, 1.51509867E+01]), NASA([1386.00, 5000.00], [ 1.95456291E+01, 1.60358540E-02, -5.61768950E-06, 8.86341914E-10, -5.20072732E-14, -1.12679434E+04, -6.99490153E+01]))) species(name=u'C4H6O2-1OOH4', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1364.00], [ 5.38344712E+00, 4.47089832E-02, -2.43630482E-05, 5.07835349E-09, -1.20805939E-13, -3.40711224E+03, 8.84731441E+00]), NASA([1364.00, 5000.00], [ 2.05164800E+01, 1.55727845E-02, -5.54197222E-06, 8.83592649E-10, -5.22241946E-14, -9.30030707E+03, -7.46630628E+01]))) species(name=u'HOCH2COCH2', atoms='H:5 C:3 O:2', thermo=(NASA([300.00, 1363.00], [ 4.98634970E+00, 2.51766916E-02, -1.10893306E-05, 1.12011467E-09, 2.89491135E-13, -2.40047973E+04, 6.38258616E+00]), NASA([1363.00, 5000.00], [ 1.27106963E+01, 1.15513960E-02, -3.95951917E-06, 6.16237371E-10, -3.58328248E-14, -2.71538154E+04, -3.67129478E+01]))) species(name=u'HOCH2CO', atoms='H:3 C:2 O:2', thermo=(NASA([300.00, 1487.00], [ 5.12916864E+00, 9.07172819E-03, 6.49228146E-06, -8.56591893E-09, 2.31070825E-12, -2.06151607E+04, 5.73007596E+00]), NASA([1487.00, 5000.00], [ 9.43496508E+00, 7.68897340E-03, -2.74959280E-06, 4.39772312E-10, -2.60488233E-14, -2.29700136E+04, -2.04618579E+01])), note=u'9/25/15') species(name=u'HOCHCHO', atoms='H:3 C:2 O:2', thermo=(NASA([300.00, 1680.00], [ 5.42856274E-01, 2.95295948E-02, -2.08315490E-05, 6.72777461E-09, -8.06116446E-13, -1.89378452E+04, 2.31681075E+01]), NASA([1680.00, 5000.00], [ 9.99251726E+00, 7.77560619E-03, -2.94238616E-06, 4.90136333E-10, -2.98979778E-14, -2.20440827E+04, -2.73957153E+01])), note=u'9/25/15') species(name=u'PC3H4OH-3', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1378.00], [ 4.06368169E-01, 3.70231405E-02, -2.72202689E-05, 1.05783475E-08, -1.73632514E-12, 5.27160824E+02, 2.34781848E+01]), NASA([1378.00, 5000.00], [ 1.15297558E+01, 1.14381097E-02, -4.04415495E-06, 6.41949269E-10, -3.78242456E-14, -3.45486444E+03, -3.65385497E+01])), note=u'9/25/15') species(name=u'PC3H4OH-1', atoms='H:5 C:3 O:1', thermo=(NASA([300.00, 1403.00], [ 2.07150195E+00, 3.50016810E-02, -3.01922013E-05, 1.38467853E-08, -2.55380109E-12, 6.81914209E+03, 1.51916605E+01]), NASA([1403.00, 5000.00], [ 1.09468986E+01, 1.04014540E-02, -3.44082448E-06, 5.22105632E-10, -2.98049266E-14, 4.11530600E+03, -3.11161699E+01])), note=u'9/25/15') species(name=u'CH3COCHOH', atoms='H:5 C:3 O:2', thermo=(NASA([300.00, 1378.00], [ 2.11183979E+00, 3.32521318E-02, -1.96834015E-05, 5.40736760E-09, -5.32450556E-13, -2.58545486E+04, 1.77643465E+01]), NASA([1378.00, 5000.00], [ 1.23884831E+01, 1.23099892E-02, -4.32263800E-06, 6.83043939E-10, -4.01192794E-14, -2.97609476E+04, -3.85682589E+01])), note=u'9/25/15') species(name=u'SC2H2OH', atoms='H:3 C:2 O:1', thermo=(NASA([300.00, 1410.00], [ 1.63791895E+00, 2.64968839E-02, -2.74821415E-05, 1.43110557E-08, -2.85794966E-12, 1.11467016E+04, 1.58714777E+01]), NASA([1410.00, 5000.00], [ 7.99235139E+00, 5.83109353E-03, -1.89242965E-06, 2.83129118E-10, -1.59933287E-14, 9.51237374E+03, -1.62058375E+01])), note=u'9/25/15') species(name=u'PC4H8OH-1', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1392.00], [ 7.72566991E-01, 5.00429367E-02, -3.20163534E-05, 1.02913291E-08, -1.30709217E-12, -1.38421800E+04, 2.58928300E+01]), NASA([1392.00, 5000.00], [ 1.47813217E+01, 1.89692972E-02, -6.38671427E-06, 9.81341181E-10, -5.65332084E-14, -1.88487062E+04, -4.98892364E+01]))) species(name=u'PC4H8OH-3', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1398.00], [ 2.21685429E+00, 4.71340178E-02, -3.04254756E-05, 1.03165429E-08, -1.45043599E-12, -1.08208508E+04, 1.83497891E+01]), NASA([1398.00, 5000.00], [ 1.45944628E+01, 1.92223378E-02, -6.48868808E-06, 9.98309067E-10, -5.75488987E-14, -1.52392636E+04, -4.85127747E+01]))) species(name=u'C4H7O1-4', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1388.00], [ 2.44895430E+00, 3.69423519E-02, -1.77510852E-05, 2.64537530E-09, 2.43666218E-13, 6.16385921E+03, 1.73174889E+01]), NASA([1388.00, 5000.00], [ 1.33251126E+01, 1.65057558E-02, -5.65235890E-06, 8.78319847E-10, -5.09914580E-14, 1.91281414E+03, -4.28181479E+01])), note=u'9/8/14') species(name=u'PC4H8OH-4', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1401.00], [-6.95634735E-02, 5.20263179E-02, -3.44849029E-05, 1.17704221E-08, -1.63047436E-12, -1.06053581E+04, 3.15909567E+01]), NASA([1401.00, 5000.00], [ 1.41519859E+01, 1.96439700E-02, -6.64537615E-06, 1.02402720E-09, -5.91001981E-14, -1.56141213E+04, -4.50604102E+01]))) species(name=u'SC4H8OH-2', atoms='H:9 C:4 O:1', thermo=(NASA([300.00, 1395.00], [ 1.96361387E+00, 4.77673982E-02, -3.11652479E-05, 1.07498897E-08, -1.54834306E-12, -1.65000330E+04, 1.97286755E+01]), NASA([1395.00, 5000.00], [ 1.45514712E+01, 1.92722299E-02, -6.50955109E-06, 1.00200009E-09, -5.77830714E-14, -2.09909632E+04, -4.82454428E+01]))) species(name=u'CH2COHCO', atoms='H:3 C:3 O:2', thermo=(NASA([300.00, 1411.00], [ 1.24341370E+00, 4.71484739E-02, -5.44200189E-05, 2.95970356E-08, -6.01447282E-12, -1.65555219E+04, 1.68301276E+01]), NASA([1411.00, 5000.00], [ 1.31285142E+01, 6.17948608E-03, -1.93387986E-06, 2.81892606E-10, -1.56244314E-14, -1.93507932E+04, -4.22958094E+01])), note=u'9/25/15') species(name=u'C4H72-2O2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1390.00], [ 2.49537080E+00, 4.75680882E-02, -3.26452548E-05, 1.14069694E-08, -1.61494862E-12, 1.76383849E+02, 1.67027189E+01]), NASA([1390.00, 5000.00], [ 1.63301022E+01, 1.60698895E-02, -5.50238293E-06, 8.55098973E-10, -4.96517196E-14, -4.70039715E+03, -5.78736400E+01])), note=u'9/29/15') species(name=u'C4H71-1O2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1390.00], [ 2.02223104E+00, 4.85577506E-02, -3.30293697E-05, 1.13406677E-08, -1.57078109E-12, 4.04143594E+03, 2.06106646E+01]), NASA([1390.00, 5000.00], [ 1.63738534E+01, 1.62685376E-02, -5.62192103E-06, 8.78982520E-10, -5.12510706E-14, -1.06318473E+03, -5.69005716E+01])), note=u'9/29/15') species(name=u'C4H71-2O2', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1394.00], [ 1.42459973E+00, 5.20547601E-02, -3.89440869E-05, 1.51726193E-08, -2.42611664E-12, 1.68854104E+03, 2.23230947E+01]), NASA([1394.00, 5000.00], [ 1.63565639E+01, 1.61768136E-02, -5.56610316E-06, 8.67700997E-10, -5.04886444E-14, -3.40245466E+03, -5.75260769E+01])), note=u'9/29/15') species(name=u'C3H6OH1-1', atoms='H:7 C:3 O:1', thermo=(NASA([300.00, 1388.00], [ 1.13614529E+00, 3.68850655E-02, -2.24073579E-05, 6.62398992E-09, -7.32206246E-13, -1.09273174E+04, 2.24919343E+01]), NASA([1388.00, 5000.00], [ 1.14795375E+01, 1.45881429E-02, -4.88359380E-06, 7.47606975E-10, -4.29608360E-14, -1.46832088E+04, -3.36825807E+01])), note=u'10/2/15') species(name=u'PC4H8OH-2O2', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1407.00], [ 1.97780900E+00, 6.25692373E-02, -4.76730210E-05, 1.90561997E-08, -3.10596799E-12, -3.09625439E+04, 2.35880251E+01]), NASA([1407.00, 5000.00], [ 1.90513685E+01, 2.00624257E-02, -6.76970282E-06, 1.04136985E-09, -6.00271674E-14, -3.65966815E+04, -6.71202048E+01]))) species(name=u'SC4H8OH-1O2', atoms='H:9 C:4 O:3', thermo=(NASA([300.00, 1405.00], [ 1.47037864E+00, 6.38295256E-02, -4.92333916E-05, 1.99704964E-08, -3.30499356E-12, -3.08602292E+04, 2.63462505E+01]), NASA([1405.00, 5000.00], [ 1.88547090E+01, 2.02217653E-02, -6.82328766E-06, 1.04961552E-09, -6.05032676E-14, -3.65721162E+04, -6.59105449E+01]))) species(name=u'C4H71-3OOCH3', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1387.00], [-5.42404662E-01, 7.51511469E-02, -6.00684679E-05, 2.49701271E-08, -4.22319878E-12, -1.13061371E+04, 3.02981962E+01]), NASA([1387.00, 5000.00], [ 2.12299326E+01, 2.07003584E-02, -6.99464238E-06, 1.07836941E-09, -6.22999849E-14, -1.85005682E+04, -8.53499854E+01]))) species(name=u'C4H72-1OOCH3', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1382.00], [ 2.44675386E+00, 6.21430218E-02, -4.39326296E-05, 1.72567499E-08, -2.94950711E-12, -1.11431755E+04, 1.94028997E+01]), NASA([1382.00, 5000.00], [ 1.92914755E+01, 2.34475159E-02, -8.16713690E-06, 1.28338262E-09, -7.50837828E-14, -1.72688938E+04, -7.16509708E+01]))) species(name=u'C4H6', atoms='H:6 C:4', thermo=(NASA([300.00, 1388.00], [ 1.01356056E+00, 3.35722771E-02, -1.96279376E-05, 5.74803850E-09, -6.75029065E-13, 1.33956759E+04, 1.99957382E+01]), NASA([1388.00, 5000.00], [ 1.01064561E+01, 1.46248415E-02, -5.01373934E-06, 7.79510645E-10, -4.52675769E-14, 9.96133753E+03, -2.97310638E+01]))) species(name=u'C4H612', atoms='H:6 C:4', thermo=(NASA([300.00, 1374.00], [ 9.45515689E-01, 3.46162239E-02, -1.98590697E-05, 5.02139421E-09, -3.67977164E-13, 1.81439079E+04, 2.02191143E+01]), NASA([1374.00, 5000.00], [ 1.14059885E+01, 1.31489843E-02, -4.43542071E-06, 6.83028825E-10, -3.94289265E-14, 1.42427294E+04, -3.69674067E+01])), note=u'A8/83') species(name=u'C4H6-2', atoms='H:6 C:4', thermo=(NASA([300.00, 1377.00], [ 1.97152408E+00, 2.76790997E-02, -1.13396645E-05, 1.02970745E-09, 2.75290944E-13, 1.57283766E+04, 1.42147356E+01]), NASA([1377.00, 5000.00], [ 9.60305554E+00, 1.48972169E-02, -5.16751230E-06, 8.09757170E-10, -4.72817668E-14, 1.24831314E+04, -2.87129792E+01])), note=u'A8/83') species(name=u'C4H5-I', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [-1.99329000E-02, 3.80056720E-02, -2.75594500E-05, 7.78355510E-09, 4.02093830E-13, 3.74962230E+04, 2.43942410E+01]), NASA([1000.00, 3000.00], [ 1.02290920E+01, 9.48501380E-03, -9.04064450E-08, -1.25961000E-09, 2.47814680E-13, 3.46428120E+04, -2.85645290E+01])), note=u'H6W/94') species(name=u'C4H5-N', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 1.63053210E-01, 3.98301370E-02, -3.40001280E-05, 1.51472330E-08, -2.46658250E-12, 4.14297660E+04, 2.35361630E+01]), NASA([1000.00, 3000.00], [ 9.85019780E+00, 1.07790080E-02, -1.36721250E-06, -7.72005350E-10, 1.83663140E-13, 3.88403010E+04, -2.60018460E+01])), note=u'H6W/94') species(name=u'C4H5-2', atoms='H:5 C:4', thermo=(NASA([300.00, 1385.00], [ 2.31011292E+00, 2.83747046E-02, -1.63836755E-05, 4.46251967E-09, -4.30510879E-13, 3.55842945E+04, 1.49105965E+01]), NASA([1385.00, 5000.00], [ 1.03230828E+01, 1.17625574E-02, -4.00004665E-06, 6.18727929E-10, -3.58083530E-14, 3.25861413E+04, -2.88794317E+01])), note=u'H6W/94') species(name=u'C4H4', atoms='H:4 C:4', thermo=(NASA([300.00, 1000.00], [-1.91524790E+00, 5.27508780E-02, -7.16559440E-05, 5.50724230E-08, -1.72862280E-11, 3.29785040E+04, 3.14199830E+01]), NASA([1000.00, 3000.00], [ 6.65070920E+00, 1.61294340E-02, -7.19388750E-06, 1.49817870E-09, -1.18641100E-13, 3.11959920E+04, -9.79521180E+00])), note=u'H6W/94') species(name=u'C4H3-I', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [ 2.08304120E+00, 4.08342740E-02, -6.21596850E-05, 5.16793580E-08, -1.70291840E-11, 5.80051290E+04, 1.36174620E+01]), NASA([1000.00, 3000.00], [ 9.09781650E+00, 9.22071190E-03, -3.38784410E-06, 4.91604980E-10, -1.45297800E-14, 5.66005740E+04, -1.98025970E+01])), note=u'AB1/93') species(name=u'C4H3-N', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [-3.16841130E-01, 4.69121000E-02, -6.80938100E-05, 5.31799210E-08, -1.65230050E-11, 6.24761990E+04, 2.46225590E+01]), NASA([1000.00, 3000.00], [ 5.43282790E+00, 1.68609810E-02, -9.43131090E-06, 2.57038950E-09, -2.74563090E-13, 6.16006800E+04, -1.56739810E+00])), note=u'H6W/94') species(name=u'C4H2', atoms='H:2 C:4', thermo=(NASA([300.00, 1000.00], [ 1.05439780E+00, 4.16269600E-02, -6.58717840E-05, 5.32570750E-08, -1.66831620E-11, 5.41852110E+04, 1.48665910E+01]), NASA([1000.00, 3000.00], [ 9.15763280E+00, 5.54305180E-03, -1.35916040E-06, 1.87800750E-11, 2.31895360E-14, 5.25880390E+04, -2.37114600E+01])), note=u'D11/99') species(name=u'C4H6O25', atoms='H:6 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 2.67053463E+00, 4.92586420E-03, 8.86967406E-05, -1.26219194E-07, 5.23991321E-11, -1.46572472E+04, 1.45722395E+01]), NASA([1000.00, 5000.00], [ 8.60658242E+00, 2.08310051E-02, -8.42229481E-06, 1.56717640E-09, -1.09391202E-13, -1.76177415E+04, -2.32464750E+01])), note=u'T3/97') species(name=u'C2H3CHOCH2', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1431.00], [-3.59388437E+00, 5.79063450E-02, -4.97163294E-05, 2.15818682E-08, -3.69199072E-12, 8.58852628E+02, 4.28475443E+01]), NASA([1431.00, 5000.00], [ 1.26762790E+01, 1.40819509E-02, -4.63473868E-06, 7.01090838E-10, -3.99438277E-14, -4.08065264E+03, -4.22515995E+01]))) species(name=u'C4H4O', atoms='H:4 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 8.47469463E-01, 1.31773796E-02, 5.99735901E-05, -9.71562904E-08, 4.22733796E-11, -5.36785445E+03, 2.14945172E+01]), NASA([1000.00, 6000.00], [ 9.38935003E+00, 1.40291241E-02, -5.07755110E-06, 8.24137332E-10, -4.95319963E-14, -8.68241814E+03, -2.79162920E+01])), note=u'T03/97') species(name=u'C4H6O23', atoms='H:6 C:4 O:1', thermo=(NASA([200.00, 1000.00], [ 2.67053463E+00, 4.92586420E-03, 8.86967406E-05, -1.26219194E-07, 5.23991321E-11, -1.02787872E+04, 1.45722395E+01]), NASA([1000.00, 5000.00], [ 8.60658242E+00, 2.08310051E-02, -8.42229481E-06, 1.56717640E-09, -1.09391202E-13, -1.32392815E+04, -2.32464750E+01])), note=u'T3/97') species(name=u'CH2CHCHCHO', atoms='H:5 C:4 O:1', thermo=(NASA([300.00, 1385.00], [ 4.51553480E-01, 4.37530418E-02, -3.37273602E-05, 1.31111496E-08, -2.04732021E-12, 2.14943141E+03, 2.40835867E+01]), NASA([1385.00, 5000.00], [ 1.39299886E+01, 1.13228814E-02, -3.87393567E-06, 6.02378620E-10, -3.50120301E-14, -2.39589898E+03, -4.79026849E+01]))) species(name=u'H2C4O', atoms='H:2 C:4 O:1', thermo=(NASA([300.00, 1000.00], [ 4.81097100E+00, 1.31399900E-02, 9.86507300E-07, -6.12072000E-09, 1.64000300E-12, 2.54580300E+04, 2.11342400E+00]), NASA([1000.00, 4000.00], [ 1.02688800E+01, 4.89616400E-03, -4.88508100E-07, -2.70856600E-10, 5.10701300E-14, 2.34690300E+04, -2.81598500E+01])), note=u'120189') species(name=u'NC3H7CHO', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1679.00], [ 1.24208539E+00, 4.21277518E-02, -2.13832135E-05, 4.22614614E-09, -1.03710908E-13, -2.71049353E+04, 2.21567167E+01]), NASA([1679.00, 5000.00], [ 1.19789345E+01, 2.04894148E-02, -7.24831619E-06, 1.15561709E-09, -6.84119824E-14, -3.09272130E+04, -3.63929716E+01])), note=u'8/12/15') species(name=u'NC3H7CO', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1496.00], [ 2.63537828E+00, 3.40368642E-02, -1.24118988E-05, -1.17886666E-09, 1.16488136E-12, -8.65919992E+03, 1.68407569E+01]), NASA([1496.00, 5000.00], [ 1.34870098E+01, 1.58626861E-02, -5.41698905E-06, 8.40508889E-10, -4.87570090E-14, -1.30725285E+04, -4.38634081E+01]))) species(name=u'C3H6CHO-1', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1538.00], [ 2.21483383E+00, 3.54113290E-02, -1.44082892E-05, 5.27605922E-11, 8.95003230E-13, -2.46482792E+03, 2.00076022E+01]), NASA([1538.00, 5000.00], [ 1.33449137E+01, 1.59347421E-02, -5.43143577E-06, 8.41706117E-10, -4.87847084E-14, -6.91281947E+03, -4.19662475E+01]))) species(name=u'C3H6CHO-2', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1439.00], [ 4.01372834E+00, 2.33173718E-02, 5.72463585E-06, -1.27182841E-08, 3.69912722E-12, -4.16766399E+03, 1.30545921E+01]), NASA([1439.00, 5000.00], [ 1.27128605E+01, 1.68632757E-02, -5.83779932E-06, 9.14059755E-10, -5.33575736E-14, -8.50165835E+03, -3.84620358E+01]))) species(name=u'C3H6CHO-3', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1678.00], [ 5.29001237E-01, 4.30707499E-02, -2.49474118E-05, 6.40934608E-09, -5.27769846E-13, -6.87667117E+03, 2.48856420E+01]), NASA([1678.00, 5000.00], [ 1.21729663E+01, 1.80056550E-02, -6.43783092E-06, 1.03362049E-09, -6.14850407E-14, -1.08642352E+04, -3.80322250E+01]))) species(name=u'SC3H5CHO', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 1.09372823E+00, 4.43315368E-02, -3.41918451E-05, 1.39369607E-08, -2.33791460E-12, -1.56745978E+04, 1.94458467E+01]), NASA([1396.00, 5000.00], [ 1.33892118E+01, 1.39115420E-02, -4.75820958E-06, 7.38736618E-10, -4.28606559E-14, -1.97917448E+04, -4.60146004E+01]))) species(name=u'SC3H5CO', atoms='H:5 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 7.76401404E-01, 4.26828436E-02, -3.37881191E-05, 1.39128174E-08, -2.33331638E-12, 1.29903132E+03, 1.98102013E+01]), NASA([1396.00, 5000.00], [ 1.29925654E+01, 1.22140721E-02, -4.19305277E-06, 6.52697685E-10, -3.79407376E-14, -2.74782380E+03, -4.51092470E+01]))) species(name=u'C2H5COCH3', atoms='H:8 C:4 O:1', thermo=(NASA([300.00, 1454.00], [ 2.57048052E+00, 3.51446793E-02, -1.23849584E-05, -1.21280927E-09, 1.16163555E-12, -3.10194049E+04, 1.61395232E+01]), NASA([1454.00, 5000.00], [ 1.28183044E+01, 1.79874386E-02, -5.94194784E-06, 9.01636365E-10, -5.14993729E-14, -3.51711964E+04, -4.11609193E+01])), note=u'8/12/15') species(name=u'C2H5COCH2', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1396.00], [ 1.96643032E+00, 4.10271409E-02, -2.56193885E-05, 7.86244495E-09, -9.26825962E-13, -8.80149212E+03, 1.84803948E+01]), NASA([1396.00, 5000.00], [ 1.35979480E+01, 1.57187785E-02, -5.35200820E-06, 8.28428039E-10, -4.79645862E-14, -1.30111973E+04, -4.46215708E+01]))) species(name=u'CH2CH2COCH3', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1392.00], [ 2.36191763E+00, 3.50400641E-02, -1.70487065E-05, 3.09070210E-09, 2.80364847E-14, -6.02754073E+03, 1.95184512E+01]), NASA([1392.00, 5000.00], [ 1.17915603E+01, 1.70296457E-02, -5.75444256E-06, 8.86035114E-10, -5.11070778E-14, -9.70683178E+03, -3.25532787E+01]))) species(name=u'CH3CHCOCH3', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1438.00], [ 3.31082456E+00, 2.83712402E-02, -5.64603859E-06, -4.62626296E-09, 1.82954207E-12, -1.14602301E+04, 1.62217415E+01]), NASA([1438.00, 5000.00], [ 1.19651378E+01, 1.63142163E-02, -5.39879520E-06, 8.20454677E-10, -4.69197541E-14, -1.51990676E+04, -3.30142593E+01]))) species(name=u'C2H3COCH3', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1390.00], [ 6.55910700E-01, 4.19405303E-02, -3.00269693E-05, 1.16578089E-08, -1.92100897E-12, -1.72216627E+04, 2.38412293E+01]), NASA([1390.00, 5000.00], [ 1.19989844E+01, 1.52616304E-02, -5.26018882E-06, 8.20774274E-10, -4.77834528E-14, -2.12170620E+04, -3.71383523E+01]))) species(name=u'CH3CHOOCOCH3', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1411.00], [ 4.30171569E+00, 4.62273591E-02, -3.12564494E-05, 1.08627824E-08, -1.51478379E-12, -2.63732146E+04, 1.19724375E+01]), NASA([1411.00, 5000.00], [ 1.68056216E+01, 1.70791389E-02, -5.69439450E-06, 8.68878944E-10, -4.98008338E-14, -3.06718613E+04, -5.51178960E+01]))) species(name=u'CH2CHOOHCOCH3', atoms='H:7 C:4 O:3', thermo=(NASA([300.00, 1413.00], [ 4.45962223E+00, 4.67200276E-02, -3.15878907E-05, 1.06245787E-08, -1.38857032E-12, -1.84720686E+04, 1.29655977E+01]), NASA([1413.00, 5000.00], [ 1.78031394E+01, 1.60286227E-02, -5.38152372E-06, 8.25242310E-10, -4.74718968E-14, -2.30767899E+04, -5.87370258E+01]))) species(name=u'C2H5CHCO', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1550.00], [-2.28307043E+01, 1.70978191E-01, -3.53394379E-04, 2.78221616E-07, -6.77325074E-11, -1.04125457E+04, 1.31232921E+02]), NASA([1550.00, 5000.00], [-2.04040652E+02, 2.93466880E-01, -1.15884523E-04, 1.95253673E-08, -1.19030791E-12, 8.27380036E+04, 1.21233386E+03]))) species(name=u'NC5H12', atoms='H:12 C:5', thermo=(NASA([300.00, 1393.00], [-2.99551806E-01, 5.94963054E-02, -3.41764359E-05, 9.47896058E-09, -9.73675086E-13, -1.98959978E+04, 2.75742132E+01]), NASA([1393.00, 5000.00], [ 1.58289132E+01, 2.59344752E-02, -8.83016276E-06, 1.36654986E-09, -7.91029283E-14, -2.59397429E+04, -6.05558457E+01])), note=u'9/8/14') species(name=u'C5H11-1', atoms='H:11 C:5', thermo=(NASA([300.00, 1394.00], [ 9.83190194E-02, 5.58653605E-02, -3.28855625E-05, 9.58366873E-09, -1.08641370E-12, 4.82065818E+03, 2.86921367E+01]), NASA([1394.00, 5000.00], [ 1.51918481E+01, 2.40339049E-02, -8.19717624E-06, 1.27002751E-09, -7.35727956E-14, -8.02148517E+02, -5.36479311E+01])), note=u'9/8/14') species(name=u'C5H11-2', atoms='H:11 C:5', thermo=(NASA([300.00, 1395.00], [ 8.17689455E-01, 4.92653514E-02, -2.13785619E-05, 1.85532454E-09, 7.06259101E-13, 3.26221492E+03, 2.65876082E+01]), NASA([1395.00, 5000.00], [ 1.47177050E+01, 2.41667557E-02, -8.18647646E-06, 1.26271867E-09, -7.29267957E-14, -2.26027771E+03, -5.06071115E+01])), note=u'9/8/14') species(name=u'C5H11-3', atoms='H:11 C:5', thermo=(NASA([300.00, 1395.00], [ 8.17689455E-01, 4.92653514E-02, -2.13785619E-05, 1.85532454E-09, 7.06259101E-13, 3.26221492E+03, 2.58981266E+01]), NASA([1395.00, 5000.00], [ 1.47177050E+01, 2.41667557E-02, -8.18647646E-06, 1.26271867E-09, -7.29267957E-14, -2.26027771E+03, -5.12965931E+01])), note=u'9/8/14') species(name=u'C5H11O2H-1', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1393.00], [ 7.56966700E-01, 7.13994143E-02, -4.75006334E-05, 1.62337006E-08, -2.26834390E-12, -3.00009521E+04, 2.85558826E+01]), NASA([1393.00, 5000.00], [ 2.08826791E+01, 2.61587380E-02, -8.96860003E-06, 1.39463023E-09, -8.10033260E-14, -3.71864314E+04, -8.01917306E+01])), note=u'9/8/14') species(name=u'C5H11O2H-2', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1400.00], [ 1.06841342E+00, 7.36472213E-02, -5.31234084E-05, 2.02380955E-08, -3.18671855E-12, -3.21746715E+04, 2.51901593E+01]), NASA([1400.00, 5000.00], [ 2.11347974E+01, 2.56494323E-02, -8.72650240E-06, 1.34983451E-09, -7.81086942E-14, -3.90416300E+04, -8.21964012E+01])), note=u'9/8/14') species(name=u'C5H11O2H-3', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1400.00], [ 1.06841342E+00, 7.36472213E-02, -5.31234084E-05, 2.02380955E-08, -3.18671855E-12, -3.21746715E+04, 2.38111961E+01]), NASA([1400.00, 5000.00], [ 2.11347974E+01, 2.56494323E-02, -8.72650240E-06, 1.34983451E-09, -7.81086942E-14, -3.90416300E+04, -8.35753644E+01])), note=u'9/8/14') species(name=u'C5H11O2-1', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1392.00], [ 1.47849612E+00, 6.56222617E-02, -4.24002295E-05, 1.39455731E-08, -1.86035665E-12, -1.33065245E+04, 2.57184992E+01]), NASA([1392.00, 5000.00], [ 1.99508904E+01, 2.48182054E-02, -8.50415197E-06, 1.32191009E-09, -7.67596518E-14, -1.99782879E+04, -7.43587406E+01])), note=u'9/8/14') species(name=u'C5H11O2-2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1401.00], [ 1.95945265E+00, 6.73012650E-02, -4.74261817E-05, 1.76453313E-08, -2.71599328E-12, -1.55102022E+04, 2.15326067E+01]), NASA([1401.00, 5000.00], [ 2.01379084E+01, 2.43048677E-02, -8.24744582E-06, 1.27344965E-09, -7.35953601E-14, -2.17777897E+04, -7.59194124E+01])), note=u'9/8/14') species(name=u'C5H11O2-3', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1401.00], [ 1.95945265E+00, 6.73012650E-02, -4.74261817E-05, 1.76453313E-08, -2.71599328E-12, -1.55102022E+04, 2.01536434E+01]), NASA([1401.00, 5000.00], [ 2.01379084E+01, 2.43048677E-02, -8.24744582E-06, 1.27344965E-09, -7.35953601E-14, -2.17777897E+04, -7.72983757E+01])), note=u'9/8/14') species(name=u'C5H11O-1', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1396.00], [ 1.61443159E+00, 5.84449099E-02, -3.26027513E-05, 7.76525028E-09, -4.48739932E-13, -1.20210227E+04, 2.23620687E+01]), NASA([1396.00, 5000.00], [ 1.87118024E+01, 2.36054696E-02, -8.05610528E-06, 1.24900841E-09, -7.23989034E-14, -1.84133036E+04, -7.11769229E+01])), note=u'9/8/14') species(name=u'C5H11O-2', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1407.00], [ 1.80797841E+00, 5.95687062E-02, -3.62936785E-05, 1.05785660E-08, -1.11086649E-12, -1.41294991E+04, 2.01085450E+01]), NASA([1407.00, 5000.00], [ 1.85178187E+01, 2.33560329E-02, -7.87896503E-06, 1.21190761E-09, -6.98572825E-14, -2.01488741E+04, -7.05224357E+01])), note=u'9/8/14') species(name=u'C5H11O-3', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1407.00], [ 1.80797841E+00, 5.95687062E-02, -3.62936785E-05, 1.05785660E-08, -1.11086649E-12, -1.41294991E+04, 1.87295817E+01]), NASA([1407.00, 5000.00], [ 1.85178187E+01, 2.33560329E-02, -7.87896503E-06, 1.21190761E-09, -6.98572825E-14, -2.01488741E+04, -7.19013990E+01])), note=u'9/8/14') species(name=u'C5H10OOH1-2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1396.00], [ 2.65531081E+00, 6.13777489E-02, -3.72526890E-05, 1.10683497E-08, -1.26575773E-12, -6.87569412E+03, 2.18610512E+01]), NASA([1396.00, 5000.00], [ 2.00795991E+01, 2.43589475E-02, -8.36202795E-06, 1.30140406E-09, -7.56329790E-14, -1.33166011E+04, -7.30604965E+01])), note=u'9/8/14') species(name=u'C5H10OOH1-3', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1396.00], [ 2.21641946E+00, 5.96426514E-02, -3.30151174E-05, 7.82801873E-09, -4.53626906E-13, -6.89038067E+03, 2.53165655E+01]), NASA([1396.00, 5000.00], [ 1.94584083E+01, 2.46031733E-02, -8.38534822E-06, 1.29883762E-09, -7.52367289E-14, -1.33548974E+04, -6.90616123E+01])), note=u'9/8/14') species(name=u'C5H10OOH1-4', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1396.00], [ 2.21641946E+00, 5.96426514E-02, -3.30151174E-05, 7.82801873E-09, -4.53626906E-13, -6.89038067E+03, 2.53165655E+01]), NASA([1396.00, 5000.00], [ 1.94584083E+01, 2.46031733E-02, -8.38534822E-06, 1.29883762E-09, -7.52367289E-14, -1.33548974E+04, -6.90616123E+01])), note=u'9/8/14') species(name=u'C5H10OOH1-5', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1393.00], [ 9.60306204E-01, 6.85338215E-02, -4.72580697E-05, 1.69913164E-08, -2.53055987E-12, -5.25227210E+03, 2.99005842E+01]), NASA([1393.00, 5000.00], [ 2.02627427E+01, 2.43041392E-02, -8.36491479E-06, 1.30408546E-09, -7.58781596E-14, -1.20792388E+04, -7.41332935E+01])), note=u'9/8/14') species(name=u'C5H10OOH2-1', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1401.00], [ 1.97482622E+00, 6.85026751E-02, -4.88793184E-05, 1.80505063E-08, -2.71515676E-12, -7.58936343E+03, 2.31709703E+01]), NASA([1401.00, 5000.00], [ 2.11683533E+01, 2.30995637E-02, -7.85421525E-06, 1.21454488E-09, -7.02697376E-14, -1.41652579E+04, -7.96524097E+01])), note=u'9/8/14') species(name=u'C5H10OOH2-3', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1410.00], [ 3.03844851E+00, 6.35523371E-02, -4.29455468E-05, 1.50665567E-08, -2.16139351E-12, -9.06691319E+03, 1.81118164E+01]), NASA([1410.00, 5000.00], [ 2.03599510E+01, 2.36444020E-02, -8.00996599E-06, 1.23543694E-09, -7.13457143E-14, -1.51264004E+04, -7.50912668E+01])), note=u'9/8/14') species(name=u'C5H10OOH2-4', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1410.00], [ 2.69411113E+00, 6.13272504E-02, -3.77802938E-05, 1.11809673E-08, -1.20043769E-12, -9.09500363E+03, 2.11388648E+01]), NASA([1410.00, 5000.00], [ 1.98843630E+01, 2.37470675E-02, -7.98273943E-06, 1.22497373E-09, -7.04946509E-14, -1.52413050E+04, -7.19593692E+01])), note=u'9/8/14') species(name=u'C5H10OOH2-5', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1401.00], [ 1.46239008E+00, 7.00773603E-02, -5.18935110E-05, 2.03023923E-08, -3.27212476E-12, -7.45896384E+03, 2.56255897E+01]), NASA([1401.00, 5000.00], [ 2.05595155E+01, 2.35923560E-02, -8.01736916E-06, 1.23918525E-09, -7.16674070E-14, -1.39059417E+04, -7.62751847E+01])), note=u'9/8/14') species(name=u'C5H10OOH3-1', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1401.00], [ 1.46239008E+00, 7.00773603E-02, -5.18935110E-05, 2.03023923E-08, -3.27212476E-12, -7.45896384E+03, 2.49361080E+01]), NASA([1401.00, 5000.00], [ 2.05595155E+01, 2.35923560E-02, -8.01736916E-06, 1.23918525E-09, -7.16674070E-14, -1.39059417E+04, -7.69646663E+01])), note=u'9/8/14') species(name=u'C5H10OOH3-2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1410.00], [ 3.03844851E+00, 6.35523371E-02, -4.29455468E-05, 1.50665567E-08, -2.16139351E-12, -9.06691319E+03, 1.74223348E+01]), NASA([1410.00, 5000.00], [ 2.03599510E+01, 2.36444020E-02, -8.00996599E-06, 1.23543694E-09, -7.13457143E-14, -1.51264004E+04, -7.57807484E+01])), note=u'9/8/14') species(name=u'C5H10O1-2', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1424.00], [-5.22384549E+00, 7.95280569E-02, -6.27918049E-05, 2.51187341E-08, -3.99106436E-12, -1.76152192E+04, 5.15328120E+01]), NASA([1424.00, 5000.00], [ 1.76453140E+01, 2.17647043E-02, -7.28831391E-06, 1.11571673E-09, -6.41056178E-14, -2.49627812E+04, -6.94780751E+01])), note=u'9/8/14') species(name=u'C5H10O1-3', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1445.00], [-7.38770073E+00, 8.62948016E-02, -7.34565945E-05, 3.18221366E-08, -5.43057938E-12, -1.80648633E+04, 6.09884425E+01]), NASA([1445.00, 5000.00], [ 1.61536944E+01, 2.22699220E-02, -7.20967982E-06, 1.07781327E-09, -6.08828236E-14, -2.51216994E+04, -6.18744318E+01])), note=u'9/8/14') species(name=u'C5H10O1-4', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1470.00], [-7.99511075E+00, 8.48027993E-02, -6.84820969E-05, 2.79646707E-08, -4.48601572E-12, -2.79347448E+04, 6.36835324E+01]), NASA([1470.00, 5000.00], [ 1.56838302E+01, 2.28597182E-02, -7.36869093E-06, 1.09855828E-09, -6.19425653E-14, -3.52365120E+04, -6.06986511E+01])), note=u'9/8/14') species(name=u'C5H10O1-5', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1447.00], [-8.45066821E+00, 8.36041573E-02, -6.24375031E-05, 2.32498119E-08, -3.38258239E-12, -2.79060038E+04, 6.19634163E+01]), NASA([1447.00, 5000.00], [ 1.58722584E+01, 2.41484940E-02, -8.02830905E-06, 1.22306406E-09, -7.00384536E-14, -3.58667196E+04, -6.73548909E+01])), note=u'9/8/14') species(name=u'C5H10O2-3', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1415.00], [-6.83688134E+00, 9.00167224E-02, -8.09486382E-05, 3.71523167E-08, -6.73312332E-12, -1.94907358E+04, 5.73459463E+01]), NASA([1415.00, 5000.00], [ 1.76695497E+01, 2.16741351E-02, -7.23760886E-06, 1.10546424E-09, -6.34044008E-14, -2.67999740E+04, -7.01762004E+01])), note=u'9/8/14') species(name=u'C5H10O2-4', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1396.00], [-6.91381150E+00, 8.65695113E-02, -7.51445092E-05, 3.29307332E-08, -5.77631101E-12, -2.02336617E+04, 5.66267224E+01]), NASA([1396.00, 5000.00], [ 1.58873476E+01, 2.48573824E-02, -1.03962573E-05, 1.95192708E-09, -1.29464891E-13, -2.72224431E+04, -6.26943208E+01])), note=u'9/8/14') species(name=u'C5H10OOH1-2O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1394.00], [ 2.92123878E+00, 7.67601721E-02, -5.10111840E-05, 1.59643052E-08, -1.82979631E-12, -2.55486792E+04, 2.27306226E+01]), NASA([1394.00, 5000.00], [ 2.71105703E+01, 2.34082367E-02, -8.11719657E-06, 1.27230537E-09, -7.43221831E-14, -3.41406290E+04, -1.08093476E+02])), note=u'9/14') species(name=u'C5H10OOH1-3O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1394.00], [ 2.92123878E+00, 7.67601721E-02, -5.10111840E-05, 1.59643052E-08, -1.82979631E-12, -2.55486792E+04, 2.27306226E+01]), NASA([1394.00, 5000.00], [ 2.71105703E+01, 2.34082367E-02, -8.11719657E-06, 1.27230537E-09, -7.43221831E-14, -3.41406290E+04, -1.08093476E+02])), note=u'9/14') species(name=u'C5H10OOH1-4O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1394.00], [ 2.92123878E+00, 7.67601721E-02, -5.10111840E-05, 1.59643052E-08, -1.82979631E-12, -2.55486792E+04, 2.27306226E+01]), NASA([1394.00, 5000.00], [ 2.71105703E+01, 2.34082367E-02, -8.11719657E-06, 1.27230537E-09, -7.43221831E-14, -3.41406290E+04, -1.08093476E+02])), note=u'9/14') species(name=u'C5H10OOH1-5O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1390.00], [ 2.61115242E+00, 7.58124541E-02, -5.03939636E-05, 1.63241251E-08, -2.04839461E-12, -2.33970141E+04, 2.58821117E+01]), NASA([1390.00, 5000.00], [ 2.58212210E+01, 2.46140917E-02, -8.55565938E-06, 1.34293065E-09, -7.85178268E-14, -3.17158002E+04, -9.97698267E+01])), note=u'9/14') species(name=u'C5H10OOH2-1O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1394.00], [ 2.92123878E+00, 7.67601721E-02, -5.10111840E-05, 1.59643052E-08, -1.82979631E-12, -2.55486792E+04, 2.27306226E+01]), NASA([1394.00, 5000.00], [ 2.71105703E+01, 2.34082367E-02, -8.11719657E-06, 1.27230537E-09, -7.43221831E-14, -3.41406290E+04, -1.08093476E+02])), note=u'9/14') species(name=u'C5H10OOH2-3O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 2.94958658E+00, 7.94696642E-02, -6.12300085E-05, 2.45360891E-08, -3.99243941E-12, -2.76263457E+04, 2.10066180E+01]), NASA([1405.00, 5000.00], [ 2.51554088E+01, 2.42476887E-02, -8.22109032E-06, 1.26886123E-09, -7.33157779E-14, -3.49522107E+04, -9.69775586E+01])), note=u'9/14') species(name=u'C5H10OOH2-4O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 2.94958658E+00, 7.94696642E-02, -6.12300085E-05, 2.45360891E-08, -3.99243941E-12, -2.76263457E+04, 2.10066180E+01]), NASA([1405.00, 5000.00], [ 2.51554088E+01, 2.42476887E-02, -8.22109032E-06, 1.26886123E-09, -7.33157779E-14, -3.49522107E+04, -9.69775586E+01])), note=u'9/14') species(name=u'C5H10OOH2-5O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1394.00], [ 2.92123878E+00, 7.67601721E-02, -5.10111840E-05, 1.59643052E-08, -1.82979631E-12, -2.55486792E+04, 2.27306226E+01]), NASA([1394.00, 5000.00], [ 2.71105703E+01, 2.34082367E-02, -8.11719657E-06, 1.27230537E-09, -7.43221831E-14, -3.41406290E+04, -1.08093476E+02])), note=u'9/14') species(name=u'C5H10OOH3-1O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1394.00], [ 2.92123878E+00, 7.67601721E-02, -5.10111840E-05, 1.59643052E-08, -1.82979631E-12, -2.55486792E+04, 2.27306226E+01]), NASA([1394.00, 5000.00], [ 2.71105703E+01, 2.34082367E-02, -8.11719657E-06, 1.27230537E-09, -7.43221831E-14, -3.41406290E+04, -1.08093476E+02])), note=u'9/14') species(name=u'C5H10OOH3-2O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 2.94958658E+00, 7.94696642E-02, -6.12300085E-05, 2.45360891E-08, -3.99243941E-12, -2.76263457E+04, 2.10066180E+01]), NASA([1405.00, 5000.00], [ 2.51554088E+01, 2.42476887E-02, -8.22109032E-06, 1.26886123E-09, -7.33157779E-14, -3.49522107E+04, -9.69775586E+01])), note=u'9/14') species(name=u'C5H91-2,3OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 2.91226160E+00, 7.95651114E-02, -6.13230261E-05, 2.44460527E-08, -3.95034020E-12, -1.96516956E+04, 2.32188202E+01]), NASA([1405.00, 5000.00], [ 2.55056147E+01, 2.36990320E-02, -8.07032909E-06, 1.24934920E-09, -7.23427367E-14, -2.71353489E+04, -9.69348818E+01])), note=u'9/14') species(name=u'C5H91-2,4OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 2.91226160E+00, 7.95651114E-02, -6.13230261E-05, 2.44460527E-08, -3.95034020E-12, -1.96516956E+04, 2.32188202E+01]), NASA([1405.00, 5000.00], [ 2.55056147E+01, 2.36990320E-02, -8.07032909E-06, 1.24934920E-09, -7.23427367E-14, -2.71353489E+04, -9.69348818E+01])), note=u'9/14') species(name=u'C5H91-2,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1397.00], [ 2.56086129E+00, 7.80408775E-02, -5.74863330E-05, 2.18761227E-08, -3.39924240E-12, -1.74851061E+04, 2.66588551E+01]), NASA([1397.00, 5000.00], [ 2.50741397E+01, 2.44380043E-02, -8.40704928E-06, 1.31038422E-09, -7.62381905E-14, -2.51871158E+04, -9.38667514E+01])), note=u'9/14') species(name=u'C5H91-3,4OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 2.48775154E+00, 8.15271831E-02, -6.44013124E-05, 2.63443736E-08, -4.35804025E-12, -1.95635349E+04, 2.50626503E+01]), NASA([1405.00, 5000.00], [ 2.54680852E+01, 2.36307420E-02, -8.02474436E-06, 1.23994908E-09, -7.17032304E-14, -2.70635665E+04, -9.67605580E+01])), note=u'9/14') species(name=u'C5H91-3,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1397.00], [ 2.50132978E+00, 7.93141150E-02, -5.51608762E-05, 1.83963651E-08, -2.32880956E-12, -1.75129588E+04, 2.64329747E+01]), NASA([1397.00, 5000.00], [ 2.75716451E+01, 2.26282394E-02, -7.85651555E-06, 1.23251566E-09, -7.20426920E-14, -2.62702922E+04, -1.08648340E+02])), note=u'9/14') species(name=u'C5H91-4,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1397.00], [ 2.50132978E+00, 7.93141150E-02, -5.51608762E-05, 1.83963651E-08, -2.32880956E-12, -1.75129588E+04, 2.64329747E+01]), NASA([1397.00, 5000.00], [ 2.75716451E+01, 2.26282394E-02, -7.85651555E-06, 1.23251566E-09, -7.20426920E-14, -2.62702922E+04, -1.08648340E+02])), note=u'9/14') species(name=u'C5H92-1,3OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1413.00], [ 3.42922915E+00, 7.33174178E-02, -5.05533009E-05, 1.77709491E-08, -2.53421378E-12, -1.89212844E+04, 2.26144479E+01]), NASA([1413.00, 5000.00], [ 2.46778451E+01, 2.47896676E-02, -8.53168232E-06, 1.33018418E-09, -7.74050315E-14, -2.64008851E+04, -9.18794025E+01])), note=u'9/14') species(name=u'C5H92-1,4OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1413.00], [ 3.42922915E+00, 7.33174178E-02, -5.05533009E-05, 1.77709491E-08, -2.53421378E-12, -1.89212844E+04, 2.26144479E+01]), NASA([1413.00, 5000.00], [ 2.46778451E+01, 2.47896676E-02, -8.53168232E-06, 1.33018418E-09, -7.74050315E-14, -2.64008851E+04, -9.18794025E+01])), note=u'9/14') species(name=u'C5H92-1,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1399.00], [ 3.43107332E+00, 7.25133538E-02, -4.53395240E-05, 1.29499313E-08, -1.26534785E-12, -1.69000809E+04, 2.37843821E+01]), NASA([1399.00, 5000.00], [ 2.63836136E+01, 2.38373273E-02, -8.31679219E-06, 1.30877666E-09, -7.66591074E-14, -2.52930801E+04, -1.01118754E+02])), note=u'9/14') species(name=u'C5H92-3,4OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1418.00], [ 3.76788328E+00, 7.47668469E-02, -5.41780015E-05, 2.01841133E-08, -3.04867679E-12, -2.10823293E+04, 1.92561961E+01]), NASA([1418.00, 5000.00], [ 2.51070211E+01, 2.40686276E-02, -8.20467040E-06, 1.27103065E-09, -7.36339262E-14, -2.83591157E+04, -9.49637963E+01])), note=u'9/14') species(name=u'C5H92-3,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1413.00], [ 3.42922915E+00, 7.33174178E-02, -5.05533009E-05, 1.77709491E-08, -2.53421378E-12, -1.89212844E+04, 2.26144479E+01]), NASA([1413.00, 5000.00], [ 2.46778451E+01, 2.47896676E-02, -8.53168232E-06, 1.33018418E-09, -7.74050315E-14, -2.64008851E+04, -9.18794025E+01])), note=u'9/14') species(name=u'C5H92-4,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1413.00], [ 4.06621416E+00, 7.20273834E-02, -4.95956461E-05, 1.70908613E-08, -2.31584179E-12, -1.92523266E+04, 1.99316930E+01]), NASA([1413.00, 5000.00], [ 2.47514622E+01, 2.41459993E-02, -8.18238994E-06, 1.26250806E-09, -7.29352454E-14, -2.63782993E+04, -9.11444444E+01])), note=u'9/14') species(name=u'C5H93-1,2OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1413.00], [ 3.42922915E+00, 7.33174178E-02, -5.05533009E-05, 1.77709491E-08, -2.53421378E-12, -1.89212844E+04, 2.26144479E+01]), NASA([1413.00, 5000.00], [ 2.46778451E+01, 2.47896676E-02, -8.53168232E-06, 1.33018418E-09, -7.74050315E-14, -2.64008851E+04, -9.18794025E+01])), note=u'9/14') species(name=u'C5H93-1,4OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1413.00], [ 3.42922915E+00, 7.33174178E-02, -5.05533009E-05, 1.77709491E-08, -2.53421378E-12, -1.89212844E+04, 2.26144479E+01]), NASA([1413.00, 5000.00], [ 2.46778451E+01, 2.47896676E-02, -8.53168232E-06, 1.33018418E-09, -7.74050315E-14, -2.64008851E+04, -9.18794025E+01])), note=u'9/14') species(name=u'C5H93-1,5OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1399.00], [ 3.67511835E+00, 6.98557277E-02, -4.39193701E-05, 1.31290152E-08, -1.43358803E-12, -1.70587842E+04, 2.30262907E+01]), NASA([1399.00, 5000.00], [ 2.44184921E+01, 2.49501505E-02, -8.57440942E-06, 1.33558596E-09, -7.76697869E-14, -2.45529807E+04, -8.95288488E+01])), note=u'9/14') species(name=u'C5H93-2,4OOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1418.00], [ 3.76788328E+00, 7.47668469E-02, -5.41780015E-05, 2.01841133E-08, -3.04867679E-12, -2.10823293E+04, 1.85667144E+01]), NASA([1418.00, 5000.00], [ 2.51070211E+01, 2.40686276E-02, -8.20467040E-06, 1.27103065E-09, -7.36339262E-14, -2.83591157E+04, -9.56532779E+01])), note=u'9/14') species(name=u'C5H91-3OOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1394.00], [-1.89589507E+00, 8.18483531E-02, -6.75161021E-05, 2.83331852E-08, -4.76826956E-12, -1.47140793E+04, 3.85399143E+01]), NASA([1394.00, 5000.00], [ 2.24660467E+01, 2.00408413E-02, -6.84550040E-06, 1.06266050E-09, -6.16741604E-14, -2.26148518E+04, -9.04469895E+01])), note=u'9/8/14') species(name=u'C5H91-4OOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1402.00], [ 1.38243484E+00, 6.67661361E-02, -4.96344237E-05, 1.94278468E-08, -3.12175781E-12, -1.69086691E+04, 2.40815942E+01]), NASA([1402.00, 5000.00], [ 1.96307052E+01, 2.22000091E-02, -7.52489271E-06, 1.16109117E-09, -6.70722374E-14, -2.30400033E+04, -7.32135194E+01])), note=u'9/8/14') species(name=u'C5H91-5OOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1392.00], [ 9.93373748E-01, 6.46025217E-02, -4.40191862E-05, 1.55375290E-08, -2.26236370E-12, -1.47156820E+04, 2.78588419E+01]), NASA([1392.00, 5000.00], [ 1.93103284E+01, 2.29913370E-02, -7.91269843E-06, 1.23358507E-09, -7.17773402E-14, -2.12246688E+04, -7.09825558E+01])), note=u'9/8/14') species(name=u'C5H92-1OOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1382.00], [ 5.77880009E-01, 6.91528527E-02, -5.00924279E-05, 1.88100079E-08, -2.91765412E-12, -1.44043272E+04, 2.97056559E+01]), NASA([1382.00, 5000.00], [ 2.10623695E+01, 2.15772208E-02, -7.44876502E-06, 1.16423903E-09, -6.78819533E-14, -2.15816942E+04, -8.04705541E+01])), note=u'9/8/14') species(name=u'C5H92-4OOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1389.00], [-1.10664142E+00, 7.70652343E-02, -6.01781689E-05, 2.37846489E-08, -3.77298555E-12, -1.61217479E+04, 3.45219377E+01]), NASA([1389.00, 5000.00], [ 2.22714879E+01, 1.99891269E-02, -6.78760139E-06, 1.05004677E-09, -6.08129638E-14, -2.39098291E+04, -9.00213678E+01])), note=u'9/8/14') species(name=u'C5H92-5OOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1389.00], [ 1.76944896E+00, 6.00153444E-02, -3.72031347E-05, 1.14551487E-08, -1.39226390E-12, -1.61243818E+04, 2.38818885E+01]), NASA([1389.00, 5000.00], [ 1.88657282E+01, 2.33222202E-02, -8.01683595E-06, 1.24882522E-09, -7.26244846E-14, -2.24129903E+04, -6.91316665E+01])), note=u'9/8/14') species(name=u'C5H9O1-2OOH-3', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1422.00], [-1.63458528E+00, 8.37428576E-02, -6.46448858E-05, 2.45435115E-08, -3.63637746E-12, -3.02443795E+04, 3.81009801E+01]), NASA([1422.00, 5000.00], [ 2.40742385E+01, 2.10049879E-02, -7.12965508E-06, 1.10196053E-09, -6.37577378E-14, -3.86905727E+04, -9.86614868E+01])), note=u'9/14') species(name=u'C5H9O1-2OOH-4', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1422.00], [-1.63458528E+00, 8.37428576E-02, -6.46448858E-05, 2.45435115E-08, -3.63637746E-12, -3.02443795E+04, 3.81009801E+01]), NASA([1422.00, 5000.00], [ 2.40742385E+01, 2.10049879E-02, -7.12965508E-06, 1.10196053E-09, -6.37577378E-14, -3.86905727E+04, -9.86614868E+01])), note=u'9/14') species(name=u'C5H9O1-2OOH-5', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1425.00], [-2.91502569E+00, 8.63720024E-02, -6.80858869E-05, 2.66150873E-08, -4.08265327E-12, -2.79298051E+04, 4.58804153E+01]), NASA([1425.00, 5000.00], [ 2.31521586E+01, 2.15716913E-02, -7.27787584E-06, 1.12021946E-09, -6.46248595E-14, -3.63754336E+04, -9.23672941E+01])), note=u'9/14') species(name=u'C5H9O1-3OOH-2', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1421.00], [-4.67708778E+00, 9.25191737E-02, -7.56245586E-05, 3.08655754E-08, -4.96974700E-12, -3.05178886E+04, 5.19807893E+01]), NASA([1421.00, 5000.00], [ 2.29238871E+01, 2.22244781E-02, -7.50929996E-06, 1.15689292E-09, -6.67794310E-14, -3.93149495E+04, -9.38426660E+01])), note=u'9/14') species(name=u'C5H9O1-3OOH-4', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1421.00], [-4.67708778E+00, 9.25191737E-02, -7.56245586E-05, 3.08655754E-08, -4.96974700E-12, -3.05178886E+04, 5.19807893E+01]), NASA([1421.00, 5000.00], [ 2.29238871E+01, 2.22244781E-02, -7.50929996E-06, 1.15689292E-09, -6.67794310E-14, -3.93149495E+04, -9.38426660E+01])), note=u'9/14') species(name=u'C5H9O1-3OOH-5', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1421.00], [-5.55071358E+00, 9.29081113E-02, -7.49705054E-05, 3.02210571E-08, -4.80852681E-12, -2.82561346E+04, 5.79510604E+01]), NASA([1421.00, 5000.00], [ 2.21702811E+01, 2.28760461E-02, -7.73630997E-06, 1.19254044E-09, -6.88630410E-14, -3.71502930E+04, -8.87113724E+01])), note=u'9/14') species(name=u'C5H9O1-4OOH-2', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1417.00], [-9.18084516E+00, 1.08786371E-01, -9.86756121E-05, 4.49207522E-08, -8.03087742E-12, -3.98013189E+04, 7.26760969E+01]), NASA([1417.00, 5000.00], [ 2.17260410E+01, 2.34146274E-02, -7.86187868E-06, 1.20571561E-09, -6.93653621E-14, -4.90509096E+04, -8.83590566E+01])), note=u'9/14') species(name=u'C5H9O1-4OOH-3', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1417.00], [-9.18084516E+00, 1.08786371E-01, -9.86756121E-05, 4.49207522E-08, -8.03087742E-12, -3.98013189E+04, 7.26760969E+01]), NASA([1417.00, 5000.00], [ 2.17260410E+01, 2.34146274E-02, -7.86187868E-06, 1.20571561E-09, -6.93653621E-14, -4.90509096E+04, -8.83590566E+01])), note=u'9/14') species(name=u'C5H9O1-4OOH-5', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1411.00], [-9.29661331E+00, 1.04958911E-01, -9.00892767E-05, 3.89843596E-08, -6.68819849E-12, -3.76382956E+04, 7.52773731E+01]), NASA([1411.00, 5000.00], [ 2.13868464E+01, 2.42467386E-02, -8.26745278E-06, 1.28123479E-09, -7.42527951E-14, -4.72411464E+04, -8.60552096E+01])), note=u'9/14') species(name=u'C5H9O1-5OOH-2', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1407.00], [-9.63082131E+00, 1.06539535E-01, -8.95953916E-05, 3.77712411E-08, -6.32248900E-12, -3.97499469E+04, 7.18166046E+01]), NASA([1407.00, 5000.00], [ 2.24618796E+01, 2.42252273E-02, -8.36381388E-06, 1.30712783E-09, -7.62010208E-14, -5.00102121E+04, -9.76835754E+01])), note=u'9/14') species(name=u'C5H9O1-5OOH-3', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1407.00], [-9.63082131E+00, 1.06539535E-01, -8.95953916E-05, 3.77712411E-08, -6.32248900E-12, -3.97499469E+04, 7.11220903E+01]), NASA([1407.00, 5000.00], [ 2.24618796E+01, 2.42252273E-02, -8.36381388E-06, 1.30712783E-09, -7.62010208E-14, -5.00102121E+04, -9.83780898E+01])), note=u'9/14') species(name=u'C5H9O2-3OOH-1', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1436.00], [-2.95211763E+00, 8.90845071E-02, -7.32339295E-05, 2.98425405E-08, -4.76173344E-12, -3.00280666E+04, 4.45334764E+01]), NASA([1436.00, 5000.00], [ 2.37309690E+01, 2.06751517E-02, -6.88444402E-06, 1.05044759E-09, -6.02362275E-14, -3.84362991E+04, -9.61945548E+01])), note=u'9/14') species(name=u'C5H9O2-3OOH-4', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1430.00], [-4.57026018E+00, 1.05196229E-01, -1.05063534E-04, 5.15547206E-08, -9.70822253E-12, -3.20442434E+04, 4.90445735E+01]), NASA([1430.00, 5000.00], [ 2.36691815E+01, 1.92560232E-02, -6.07856844E-06, 8.92371727E-10, -4.97448691E-14, -3.96296162E+04, -9.51544015E+01])), note=u'9/14') species(name=u'C5H9O2-3OOH-5', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1436.00], [-2.95211763E+00, 8.90845071E-02, -7.32339295E-05, 2.98425405E-08, -4.76173344E-12, -3.00280666E+04, 4.45334764E+01]), NASA([1436.00, 5000.00], [ 2.37309690E+01, 2.06751517E-02, -6.88444402E-06, 1.05044759E-09, -6.02362275E-14, -3.84362991E+04, -9.61945548E+01])), note=u'9/14') species(name=u'C5H9O2-4OOH-1', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1429.00], [-5.54951868E+00, 9.55182117E-02, -8.01619637E-05, 3.35588175E-08, -5.52327105E-12, -3.03610773E+04, 5.64175360E+01]), NASA([1429.00, 5000.00], [ 2.26534501E+01, 2.20609304E-02, -7.36975144E-06, 1.12674313E-09, -6.46941132E-14, -3.91616134E+04, -9.19653554E+01])), note=u'9/14') species(name=u'C5H9O2-4OOH-3', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1427.00], [-4.69459258E+00, 9.49457030E-02, -7.98763001E-05, 3.34048886E-08, -5.48568419E-12, -3.26159152E+04, 4.98789194E+01]), NASA([1427.00, 5000.00], [ 2.36121225E+01, 2.13802117E-02, -7.16433060E-06, 1.09773009E-09, -6.31280098E-14, -4.14634634E+04, -9.91050535E+01])), note=u'9/14') species(name=u'C5H9O1-2O-5', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1421.00], [-6.46243908E-01, 6.53341554E-02, -4.13295267E-05, 1.15534981E-08, -9.90013428E-13, -1.01037208E+04, 3.35841975E+01]), NASA([1421.00, 5000.00], [ 2.01220485E+01, 2.03728898E-02, -6.96642194E-06, 1.08201705E-09, -6.28152071E-14, -1.74886279E+04, -7.89086914E+01])), note=u'9/8/14') species(name=u'CH2CH2OCH2CH2CHO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1447.00], [-6.18508829E-01, 6.43128028E-02, -4.60370456E-05, 1.65228932E-08, -2.31382679E-12, -2.02103439E+04, 3.75876155E+01]), NASA([1447.00, 5000.00], [ 1.75698412E+01, 2.05459822E-02, -6.77593971E-06, 1.02644892E-09, -5.85405221E-14, -2.62366696E+04, -5.93672925E+01])), note=u'4') species(name=u'NC5KET12', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1386.00], [-1.29174799E+00, 8.64138926E-02, -7.02456071E-05, 2.86657248E-08, -4.68321816E-12, -4.01718501E+04, 4.00248297E+01]), NASA([1386.00, 5000.00], [ 2.56958620E+01, 1.97581564E-02, -6.83008913E-06, 1.06937987E-09, -6.24522080E-14, -4.91027960E+04, -1.03505108E+02])), note=u'9/8/14') species(name=u'NC5KET13', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1405.00], [ 3.00527399E+00, 6.57859047E-02, -4.36348536E-05, 1.39803001E-08, -1.68002311E-12, -4.24094861E+04, 1.90078452E+01]), NASA([1405.00, 5000.00], [ 2.25901874E+01, 2.17812117E-02, -7.38063794E-06, 1.13910638E-09, -6.58295642E-14, -4.92679139E+04, -8.65971472E+01])), note=u'9/8/14') species(name=u'NC5KET14', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1405.00], [ 3.00527399E+00, 6.57859047E-02, -4.36348536E-05, 1.39803001E-08, -1.68002311E-12, -4.24094861E+04, 1.90078452E+01]), NASA([1405.00, 5000.00], [ 2.25901874E+01, 2.17812117E-02, -7.38063794E-06, 1.13910638E-09, -6.58295642E-14, -4.92679139E+04, -8.65971472E+01])), note=u'9/8/14') species(name=u'NC5KET15', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1389.00], [ 2.63079123E+00, 6.36042087E-02, -3.80050385E-05, 1.00772174E-08, -8.15255520E-13, -4.02201480E+04, 2.27068767E+01]), NASA([1389.00, 5000.00], [ 2.22256536E+01, 2.26347088E-02, -7.79347724E-06, 1.21574025E-09, -7.07808477E-14, -4.74266046E+04, -8.41025053E+01])), note=u'9/8/14') species(name=u'NC5KET21', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1388.00], [-1.97528990E-01, 7.92952922E-02, -6.01376298E-05, 2.26192730E-08, -3.36572580E-12, -4.18751690E+04, 3.59471835E+01]), NASA([1388.00, 5000.00], [ 2.45822715E+01, 2.02064434E-02, -6.87782149E-06, 1.06593008E-09, -6.18171916E-14, -5.02288346E+04, -9.64925259E+01])), note=u'9/8/14') species(name=u'NC5KET23', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1390.00], [-4.59062579E-01, 8.23364070E-02, -6.69200221E-05, 2.76548457E-08, -4.58692734E-12, -4.40257491E+04, 3.61810105E+01]), NASA([1390.00, 5000.00], [ 2.42608382E+01, 2.03281864E-02, -6.88576173E-06, 1.06357099E-09, -6.15324796E-14, -5.21063936E+04, -9.49416999E+01])), note=u'9/8/14') species(name=u'NC5KET24', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1417.00], [ 3.70377687E+00, 6.22140345E-02, -4.08903819E-05, 1.31907442E-08, -1.60742182E-12, -4.62411438E+04, 1.58017148E+01]), NASA([1417.00, 5000.00], [ 2.13557506E+01, 2.20059280E-02, -7.28286282E-06, 1.10610540E-09, -6.32057101E-14, -5.23446138E+04, -7.91468873E+01])), note=u'9/8/14') species(name=u'NC5KET25', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1395.00], [ 3.30376112E+00, 6.01763378E-02, -3.55337358E-05, 9.49960340E-09, -7.96339342E-13, -4.40485734E+04, 1.96186974E+01]), NASA([1395.00, 5000.00], [ 2.09051806E+01, 2.29956432E-02, -7.75343394E-06, 1.19262969E-09, -6.87612656E-14, -5.04678003E+04, -7.61623703E+01])), note=u'9/8/14') species(name=u'NC5KET31', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1431.00], [ 4.06393861E+00, 5.46274576E-02, -2.50666165E-05, 2.02312915E-09, 1.00150274E-12, -4.41625000E+04, 1.59654525E+01]), NASA([1431.00, 5000.00], [ 2.14962676E+01, 2.20658980E-02, -7.35490387E-06, 1.12358588E-09, -6.45028163E-14, -5.08471346E+04, -8.02429953E+01])), note=u'9/8/14') species(name=u'NC5KET32', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1388.00], [ 3.80342038E-01, 7.67072849E-02, -5.67635185E-05, 2.07068449E-08, -2.96497951E-12, -4.41579478E+04, 3.21097700E+01]), NASA([1388.00, 5000.00], [ 2.43326367E+01, 2.02926765E-02, -6.88030752E-06, 1.06352004E-09, -6.15648338E-14, -5.22889844E+04, -9.61325613E+01])), note=u'9/8/14') species(name=u'NC5KET12O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1377.00], [ 2.82328315E+00, 5.56013887E-02, -3.02956498E-05, 6.22735484E-09, -8.25379616E-14, -2.35055878E+04, 1.92120018E+01]), NASA([1377.00, 5000.00], [ 2.09367959E+01, 2.00874425E-02, -7.04829670E-06, 1.11330293E-09, -6.53771464E-14, -3.04314417E+04, -8.04081881E+01])), note=u'9/8/14') species(name=u'NC5KET13O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1323.00], [ 3.92095399E+00, 4.94038774E-02, -1.99599619E-05, -1.05666833E-09, 1.70331197E-12, -2.43649054E+04, 1.33502699E+01]), NASA([1323.00, 5000.00], [ 2.11225120E+01, 1.90830240E-02, -6.52403075E-06, 1.01368310E-09, -5.88793478E-14, -3.11151636E+04, -8.21812017E+01])), note=u'9/8/14') species(name=u'NC5KET14O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1323.00], [ 3.92095399E+00, 4.94038774E-02, -1.99599619E-05, -1.05666833E-09, 1.70331197E-12, -2.43649054E+04, 1.33502699E+01]), NASA([1323.00, 5000.00], [ 2.11225120E+01, 1.90830240E-02, -6.52403075E-06, 1.01368310E-09, -5.88793478E-14, -3.11151636E+04, -8.21812017E+01])), note=u'9/8/14') species(name=u'NC5KET15O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1489.00], [ 3.41522476E+00, 4.72023685E-02, -1.66453220E-05, -2.39548810E-09, 1.83814508E-12, -2.21147912E+04, 1.77035103E+01]), NASA([1489.00, 5000.00], [ 1.92273388E+01, 2.11348590E-02, -7.32088660E-06, 1.14667396E-09, -6.69507752E-14, -2.85866827E+04, -7.08964819E+01])), note=u'9/8/14') species(name=u'NC5KET21O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1669.00], [ 7.57725086E+00, 3.09672386E-02, 2.94905694E-06, -1.10969895E-08, 3.01674992E-12, -2.56340563E+04, -2.16720088E+00]), NASA([1669.00, 5000.00], [ 1.55374345E+01, 2.65967153E-02, -9.82520086E-06, 1.61087197E-09, -9.71864472E-14, -2.96220202E+04, -4.97983106E+01])), note=u'9/8/14') species(name=u'NC5KET23O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1383.00], [ 3.56460361E+00, 5.18213432E-02, -2.70330790E-05, 5.19426451E-09, 1.69499746E-14, -2.73448675E+04, 1.58030522E+01]), NASA([1383.00, 5000.00], [ 1.95245872E+01, 2.08858647E-02, -7.23257140E-06, 1.13238277E-09, -6.60902126E-14, -3.34926354E+04, -7.21145428E+01])), note=u'9/8/14') species(name=u'NC5KET24O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1382.00], [ 4.40946289E+00, 4.75586902E-02, -2.19238261E-05, 2.43250490E-09, 5.88504938E-13, -2.76535939E+04, 1.17394140E+01]), NASA([1382.00, 5000.00], [ 1.87900628E+01, 2.10010240E-02, -7.16188369E-06, 1.11001257E-09, -6.43339326E-14, -3.32898658E+04, -6.78862933E+01])), note=u'9/8/14') species(name=u'NC5KET25O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1433.00], [ 4.40785464E+00, 4.34772079E-02, -1.40284695E-05, -3.02310104E-09, 1.86768676E-12, -2.60265017E+04, 1.28766258E+01]), NASA([1433.00, 5000.00], [ 1.81303967E+01, 2.13611121E-02, -7.24506108E-06, 1.11897303E-09, -6.47006005E-14, -3.16682816E+04, -6.41505194E+01])), note=u'9/8/14') species(name=u'NC5KET31O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1426.00], [ 5.37524822E+00, 3.49659305E-02, 3.67920037E-06, -1.56750631E-08, 4.84743343E-12, -2.61248405E+04, 8.64755527E+00]), NASA([1426.00, 5000.00], [ 1.92416140E+01, 2.07624762E-02, -7.12773261E-06, 1.11092657E-09, -6.46775655E-14, -3.25710561E+04, -7.19638232E+01])), note=u'9/8/14') species(name=u'NC5KET32O', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1539.00], [ 4.55782533E+00, 4.55546283E-02, -1.73485031E-05, -9.24152417E-10, 1.38889438E-12, -2.74919397E+04, 1.10596626E+01]), NASA([1539.00, 5000.00], [ 1.90206162E+01, 2.10022758E-02, -7.20628551E-06, 1.12155484E-09, -6.51936687E-14, -3.33553472E+04, -6.97524186E+01])), note=u'9/8/14') species(name=u'NC5DIONE13', atoms='H:8 C:5 O:2', thermo=(NASA([300.00, 1380.00], [ 1.16337913E+00, 5.32067868E-02, -2.90297512E-05, 5.99807535E-09, -7.60467747E-14, -4.46714058E+04, 2.53180917E+01]), NASA([1380.00, 5000.00], [ 1.81672199E+01, 1.95477748E-02, -6.78556722E-06, 1.06428037E-09, -6.21973311E-14, -5.11134997E+04, -6.80388452E+01])), note=u'10/15THERM') species(name=u'NC5DIONE24', atoms='H:8 C:5 O:2', thermo=(NASA([300.00, 1393.00], [ 1.23573850E+00, 5.44884679E-02, -3.57895292E-05, 1.21944125E-08, -1.71810392E-12, -4.84057706E+04, 2.44807388E+01]), NASA([1393.00, 5000.00], [ 1.63259547E+01, 2.07678096E-02, -7.12494176E-06, 1.10833798E-09, -6.43882952E-14, -5.38361320E+04, -5.71667682E+01])), note=u'10/15THERM') species(name=u'C5H10OH23', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1447.00], [ 9.23102001E-01, 5.84732430E-02, -3.47946675E-05, 9.61256846E-09, -8.64039220E-13, -1.72758426E+04, 2.84227761E+01]), NASA([1447.00, 5000.00], [ 1.70150141E+01, 2.35005444E-02, -7.77847758E-06, 1.18102788E-09, -6.74584591E-14, -2.30013982E+04, -5.87178603E+01])), note=u'9/8/14') species(name=u'O2C5H10OH23', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1413.00], [ 1.48292990E+00, 7.92100619E-02, -6.45238925E-05, 2.75597603E-08, -4.74651399E-12, -3.59663215E+04, 2.60236189E+01]), NASA([1413.00, 5000.00], [ 2.25663309E+01, 2.36960784E-02, -7.89320309E-06, 1.20343029E-09, -6.89316529E-14, -4.25964462E+04, -8.48729630E+01])), note=u'9/8/14') species(name=u'OCH2CHO', atoms='H:3 C:2 O:2', thermo=(NASA([300.00, 1468.00], [ 6.12784775E+00, 6.67998271E-03, 1.00125301E-05, -1.06887671E-08, 2.76652784E-12, -1.28216539E+04, -8.09763223E-01]), NASA([1468.00, 5000.00], [ 9.83472746E+00, 7.77895515E-03, -2.78174926E-06, 4.44911597E-10, -2.63530280E-14, -1.50740413E+04, -2.41644767E+01])), note=u'9/8/14') species(name=u'CH2OCH2CHO', atoms='H:5 C:3 O:2', thermo=(NASA([300.00, 1386.00], [ 4.09796526E+00, 2.50971166E-02, -1.04380487E-05, 6.95156168E-10, 3.93228907E-13, -1.51203149E+04, 1.16942054E+01]), NASA([1386.00, 5000.00], [ 1.11192754E+01, 1.27912900E-02, -4.35464414E-06, 6.73922275E-10, -3.90118722E-14, -1.79694096E+04, -2.74688068E+01])), note=u'9/8/14') species(name=u'C2H4OCHO', atoms='H:5 C:3 O:2', thermo=(NASA([300.00, 1684.00], [ 3.11985293E+00, 3.19514120E-02, -1.67508873E-05, 3.25914973E-09, -4.96818754E-14, -1.76239471E+04, 1.42845094E+01]), NASA([1684.00, 5000.00], [ 1.22682078E+01, 1.37336751E-02, -5.06732537E-06, 8.30265992E-10, -5.00728023E-14, -2.09125606E+04, -3.56985038E+01])), note=u'9/8/14') species(name=u'C5H10OOH1-3OH', atoms='H:12 C:5 O:3', thermo=(NASA([300.00, 1403.00], [ 3.54670341E-01, 8.27825400E-02, -6.38327513E-05, 2.58589986E-08, -4.28053334E-12, -5.04620388E+04, 3.27492018E+01]), NASA([1403.00, 5000.00], [ 2.31192753E+01, 2.59986683E-02, -8.82860426E-06, 1.36395720E-09, -7.88606733E-14, -5.79892376E+04, -8.81999105E+01])), note=u'10/14/15') species(name=u'C5H10OOH2-4OH', atoms='H:12 C:5 O:3', thermo=(NASA([300.00, 1411.00], [ 7.69420941E-01, 8.47002755E-02, -6.89331076E-05, 2.93938563E-08, -5.06044347E-12, -5.26556407E+04, 2.88739602E+01]), NASA([1411.00, 5000.00], [ 2.35162773E+01, 2.51435990E-02, -8.42079438E-06, 1.28867610E-09, -7.40107760E-14, -5.98557610E+04, -9.09142876E+01])), note=u'10/14/15') species(name=u'C5H10OOH3-1OH', atoms='H:12 C:5 O:3', thermo=(NASA([300.00, 1406.00], [ 7.53538721E-01, 8.16716738E-02, -6.11918401E-05, 2.36490302E-08, -3.69940856E-12, -5.05457936E+04, 3.05276339E+01]), NASA([1406.00, 5000.00], [ 2.38716811E+01, 2.53396515E-02, -8.59895412E-06, 1.32803347E-09, -7.67709894E-14, -5.82703781E+04, -9.26845624E+01])), note=u'10/14/15') species(name=u'NC5CYCPER13', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1407.00], [-4.99453890E+00, 9.45988114E-02, -7.58465481E-05, 3.02152876E-08, -4.76416624E-12, -4.59881161E+04, 5.13024248E+01]), NASA([1407.00, 5000.00], [ 2.41561308E+01, 2.24095731E-02, -7.74873939E-06, 1.21233645E-09, -7.07323367E-14, -5.55344567E+04, -1.03522127E+02])), note=u'11/15THERM') species(name=u'NC5CYCPER24', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1408.00], [-4.25869873E+00, 9.26924392E-02, -7.79864322E-05, 3.34971276E-08, -5.74390775E-12, -4.76901635E+04, 4.62163973E+01]), NASA([1408.00, 5000.00], [ 2.22820691E+01, 2.33310062E-02, -7.91636135E-06, 1.22269476E-09, -7.06906786E-14, -5.60698326E+04, -9.35418515E+01])), note=u'11/15THERM') species(name=u'NC5CYCPER31', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1400.00], [-4.01647605E+00, 8.90855731E-02, -7.09557408E-05, 2.89246712E-08, -4.75384108E-12, -4.56274320E+04, 4.65938612E+01]), NASA([1400.00, 5000.00], [ 2.20861156E+01, 2.39837041E-02, -8.24798762E-06, 1.28546679E-09, -7.47886437E-14, -5.42162418E+04, -9.20233359E+01])), note=u'11/15THERM') species(name=u'IC5H12', atoms='H:12 C:5', thermo=(NASA([300.00, 1397.00], [-1.61700908E+00, 6.68962508E-02, -4.65394790E-05, 1.75637406E-08, -2.80513304E-12, -2.03922408E+04, 3.27016966E+01]), NASA([1397.00, 5000.00], [ 1.58024165E+01, 2.58962455E-02, -8.80211277E-06, 1.36051024E-09, -7.86804753E-14, -2.64876700E+04, -6.08691324E+01])), note=u'17/8/15') species(name=u'AC5H11', atoms='H:11 C:5', thermo=(NASA([300.00, 1397.00], [-1.22777654E+00, 6.32926027E-02, -4.52076107E-05, 1.75515079E-08, -2.87257258E-12, 4.32562497E+03, 3.38598206E+01]), NASA([1397.00, 5000.00], [ 1.52292407E+01, 2.38482717E-02, -8.09849455E-06, 1.25096662E-09, -7.23133933E-14, -1.35828406E+03, -5.42832371E+01])), note=u'17/8/15') species(name=u'BC5H11', atoms='H:11 C:5', thermo=(NASA([300.00, 1385.00], [ 1.65843160E+00, 4.60868150E-02, -1.82956944E-05, 8.82319315E-10, 7.56537666E-13, 1.29054584E+03, 2.12275239E+01]), NASA([1385.00, 5000.00], [ 1.41464948E+01, 2.48340049E-02, -8.45503425E-06, 1.30848803E-09, -7.57429130E-14, -3.88001657E+03, -4.87192778E+01])), note=u'17/8/15') species(name=u'CC5H11', atoms='H:11 C:5', thermo=(NASA([300.00, 1402.00], [ 1.97886349E-01, 5.35219440E-02, -2.95961594E-05, 7.61177489E-09, -6.45328560E-13, 2.66542853E+03, 2.78232188E+01]), NASA([1402.00, 5000.00], [ 1.43628831E+01, 2.43459715E-02, -8.21904266E-06, 1.26457869E-09, -7.28991288E-14, -2.64593539E+03, -4.96386458E+01])), note=u'17/8/15') species(name=u'DC5H11', atoms='H:11 C:5', thermo=(NASA([300.00, 1397.00], [-1.22777654E+00, 6.32926027E-02, -4.52076107E-05, 1.75515079E-08, -2.87257258E-12, 4.32562497E+03, 3.31703389E+01]), NASA([1397.00, 5000.00], [ 1.52292407E+01, 2.38482717E-02, -8.09849455E-06, 1.25096662E-09, -7.23133933E-14, -1.35828406E+03, -5.49727188E+01])), note=u'17/8/15') species(name=u'AC5H9O-A2', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1364.00], [ 4.66263417E+00, 3.89775126E-02, -1.12815501E-05, -2.66550677E-09, 1.40115432E-12, 1.47086581E+03, 8.21346271E+00]), NASA([1364.00, 5000.00], [ 1.67516787E+01, 2.16463662E-02, -7.61269705E-06, 1.20404408E-09, -7.07632803E-14, -3.95848360E+03, -6.08201916E+01])), note=u'9/8/14') species(name=u'AC5H11O2H', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1397.00], [-4.76374815E-01, 7.83789321E-02, -5.91712555E-05, 2.38263919E-08, -3.97732270E-12, -3.05087904E+04, 3.32977557E+01]), NASA([1397.00, 5000.00], [ 2.08513274E+01, 2.60811030E-02, -8.91735578E-06, 1.38397232E-09, -8.02716539E-14, -3.77194279E+04, -8.04522304E+01])), note=u'17/8/15') species(name=u'BC5H11O2H', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1389.00], [ 7.48347855E-01, 7.54437451E-02, -5.69961198E-05, 2.32342064E-08, -3.94363492E-12, -3.49638594E+04, 2.35201019E+01]), NASA([1389.00, 5000.00], [ 2.07291068E+01, 2.60358698E-02, -8.86783077E-06, 1.37263265E-09, -7.94629195E-14, -4.16991829E+04, -8.29348605E+01])), note=u'17/8/15') species(name=u'CC5H11O2H', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1406.00], [-6.30156824E-03, 8.01495977E-02, -6.42108793E-05, 2.73711292E-08, -4.76268611E-12, -3.27129034E+04, 2.84639321E+01]), NASA([1406.00, 5000.00], [ 2.11504126E+01, 2.53098885E-02, -8.53703900E-06, 1.31271216E-09, -7.56412244E-14, -3.95275084E+04, -8.32515675E+01])), note=u'17/8/15') species(name=u'DC5H11O2H', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 1397.00], [-4.76374815E-01, 7.83789321E-02, -5.91712555E-05, 2.38263919E-08, -3.97732270E-12, -3.05087904E+04, 3.26082741E+01]), NASA([1397.00, 5000.00], [ 2.08513274E+01, 2.60811030E-02, -8.91735578E-06, 1.38397232E-09, -8.02716539E-14, -3.77194279E+04, -8.11417120E+01])), note=u'17/8/15') species(name=u'AC5H11O2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1396.00], [ 3.54375282E-01, 7.21758552E-02, -5.35556462E-05, 2.12668171E-08, -3.51577739E-12, -1.38320365E+04, 2.99444593E+01]), NASA([1396.00, 5000.00], [ 1.98700905E+01, 2.47772405E-02, -8.46413614E-06, 1.31283774E-09, -7.61129402E-14, -2.04831687E+04, -7.43156588E+01])), note=u'17/8/15') species(name=u'BC5H11O2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1386.00], [ 1.53424363E+00, 6.94504944E-02, -5.16917529E-05, 2.08690207E-08, -3.52552510E-12, -1.82806722E+04, 2.03720098E+01]), NASA([1386.00, 5000.00], [ 1.97546009E+01, 2.47324523E-02, -8.41611775E-06, 1.30187335E-09, -7.53316999E-14, -2.44671820E+04, -7.68414190E+01])), note=u'17/8/15') species(name=u'CC5H11O2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1405.00], [ 7.15981794E-01, 7.44249188E-02, -5.92758872E-05, 2.52115515E-08, -4.38572885E-12, -1.60198108E+04, 2.56128856E+01]), NASA([1405.00, 5000.00], [ 2.02075561E+01, 2.39554458E-02, -8.06286681E-06, 1.23797865E-09, -7.12608001E-14, -2.23074093E+04, -7.73358025E+01])), note=u'17/8/15') species(name=u'DC5H11O2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1396.00], [ 3.54375282E-01, 7.21758552E-02, -5.35556462E-05, 2.12668171E-08, -3.51577739E-12, -1.38320365E+04, 2.92549776E+01]), NASA([1396.00, 5000.00], [ 1.98700905E+01, 2.47772405E-02, -8.46413614E-06, 1.31283774E-09, -7.61129402E-14, -2.04831687E+04, -7.50051405E+01])), note=u'17/8/15') species(name=u'AC5H11O', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1400.00], [ 8.43924842E-01, 6.29723769E-02, -4.12079336E-05, 1.37396229E-08, -1.84097585E-12, -1.25819035E+04, 2.50753974E+01]), NASA([1400.00, 5000.00], [ 1.82339413E+01, 2.37923987E-02, -8.07056384E-06, 1.24592855E-09, -7.19996103E-14, -1.87450473E+04, -6.87958505E+01])), note=u'17/8/15') species(name=u'BC5H11O', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1378.00], [ 3.67366095E+00, 5.17139422E-02, -2.49457898E-05, 4.54084943E-09, -3.31184982E-14, -1.63228000E+04, 9.40461313E+00]), NASA([1378.00, 5000.00], [ 1.85549393E+01, 2.44786662E-02, -8.51926880E-06, 1.33803108E-09, -7.82547188E-14, -2.23664355E+04, -7.33946136E+01])), note=u'17/8/15') species(name=u'CC5H11O', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1409.00], [ 6.91613929E-01, 6.60697133E-02, -4.75285795E-05, 1.81072449E-08, -2.84499699E-12, -1.46546569E+04, 2.36233979E+01]), NASA([1409.00, 5000.00], [ 1.83213656E+01, 2.35429297E-02, -7.94470460E-06, 1.22205357E-09, -7.04356618E-14, -2.06340316E+04, -7.05656058E+01])), note=u'17/8/15') species(name=u'DC5H11O', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1400.00], [ 8.43924842E-01, 6.29723769E-02, -4.12079336E-05, 1.37396229E-08, -1.84097585E-12, -1.25819035E+04, 2.43859158E+01]), NASA([1400.00, 5000.00], [ 1.82339413E+01, 2.37923987E-02, -8.07056384E-06, 1.24592855E-09, -7.19996103E-14, -1.87450473E+04, -6.94853322E+01])), note=u'17/8/15') species(name=u'AC5H10OOH-A', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1398.00], [-8.93967860E-02, 7.48083410E-02, -5.79088207E-05, 2.38676428E-08, -4.05836117E-12, -5.79120759E+03, 3.37720278E+01]), NASA([1398.00, 5000.00], [ 2.02759160E+01, 2.40402125E-02, -8.21726177E-06, 1.27508622E-09, -7.39470430E-14, -1.25890306E+04, -7.45432540E+01])), note=u'17/8/15') species(name=u'AC5H10OOH-B', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1390.00], [ 3.65133886E+00, 5.70948447E-02, -3.30634881E-05, 9.52430167E-09, -1.08604128E-12, -9.15524576E+03, 1.73958096E+01]), NASA([1390.00, 5000.00], [ 1.90362050E+01, 2.51437855E-02, -8.60836129E-06, 1.33715660E-09, -7.76005723E-14, -1.49721354E+04, -6.67702235E+01])), note=u'17/8/15') species(name=u'AC5H10OOH-C', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1402.00], [ 1.24166589E+00, 6.55076365E-02, -4.30153204E-05, 1.43717235E-08, -1.92812556E-12, -7.43857517E+03, 2.88519661E+01]), NASA([1402.00, 5000.00], [ 1.94269993E+01, 2.45167400E-02, -8.32902433E-06, 1.28716724E-09, -7.44370182E-14, -1.38808710E+04, -6.93043169E+01])), note=u'17/8/15') species(name=u'AC5H10OOH-D', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1398.00], [-8.93967860E-02, 7.48083410E-02, -5.79088207E-05, 2.38676428E-08, -4.05836117E-12, -5.79120759E+03, 3.37720278E+01]), NASA([1398.00, 5000.00], [ 2.02759160E+01, 2.40402125E-02, -8.21726177E-06, 1.27508622E-09, -7.39470430E-14, -1.25890306E+04, -7.45432540E+01])), note=u'17/8/15') species(name=u'BC5H10OOH-A', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1389.00], [ 1.67959171E+00, 7.03876561E-02, -5.38977495E-05, 2.22634984E-08, -3.82052820E-12, -1.03820042E+04, 2.20634050E+01]), NASA([1389.00, 5000.00], [ 2.03178088E+01, 2.39005589E-02, -8.14494395E-06, 1.26119353E-09, -7.30298864E-14, -1.66270976E+04, -7.71008850E+01])), note=u'17/8/15') species(name=u'BC5H10OOH-C', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1390.00], [ 2.66396895E+00, 6.53351355E-02, -4.66109297E-05, 1.79783399E-08, -2.91993271E-12, -1.18409318E+04, 1.67474134E+01]), NASA([1390.00, 5000.00], [ 1.99231299E+01, 2.42352995E-02, -8.26025374E-06, 1.27917150E-09, -7.40756855E-14, -1.78272692E+04, -7.57847609E+01])), note=u'17/8/15') species(name=u'BC5H10OOH-D', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1389.00], [ 1.11609641E+00, 7.19622376E-02, -5.58678130E-05, 2.33617578E-08, -4.04450304E-12, -1.02434790E+04, 2.40826139E+01]), NASA([1389.00, 5000.00], [ 2.01548441E+01, 2.39990126E-02, -8.17021719E-06, 1.26424565E-09, -7.31718505E-14, -1.65704721E+04, -7.70357450E+01])), note=u'17/8/15') species(name=u'CC5H10OOH-A', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1407.00], [ 3.28493553E-01, 7.68086128E-02, -6.32799786E-05, 2.76118292E-08, -4.88689574E-12, -7.98741223E+03, 2.98696048E+01]), NASA([1407.00, 5000.00], [ 2.05911398E+01, 2.32493648E-02, -7.82909968E-06, 1.20250807E-09, -6.92366559E-14, -1.44047280E+04, -7.67476901E+01])), note=u'17/8/15') species(name=u'CC5H10OOH-B', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1403.00], [ 3.95783406E+00, 5.96255587E-02, -3.92210129E-05, 1.37408612E-08, -2.01545549E-12, -1.13357528E+04, 1.33114157E+01]), NASA([1403.00, 5000.00], [ 1.93820434E+01, 2.43097282E-02, -8.20157483E-06, 1.26129144E-09, -7.26836700E-14, -1.67969380E+04, -6.98331441E+01])), note=u'17/8/15') species(name=u'CC5H10OOH-D', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1407.00], [ 9.13421824E-01, 7.51513908E-02, -6.12062984E-05, 2.64606190E-08, -4.65308639E-12, -8.12947001E+03, 2.63697984E+01]), NASA([1407.00, 5000.00], [ 2.07406543E+01, 2.31706906E-02, -7.81225857E-06, 1.20092134E-09, -6.91854899E-14, -1.44555167E+04, -7.81145448E+01])), note=u'17/8/15') species(name=u'DC5H10OOH-A', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1398.00], [-8.93967860E-02, 7.48083410E-02, -5.79088207E-05, 2.38676428E-08, -4.05836117E-12, -5.79120759E+03, 3.37720278E+01]), NASA([1398.00, 5000.00], [ 2.02759160E+01, 2.40402125E-02, -8.21726177E-06, 1.27508622E-09, -7.39470430E-14, -1.25890306E+04, -7.45432540E+01])), note=u'17/8/15') species(name=u'DC5H10OOH-B', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1390.00], [ 2.74458070E+00, 5.78236417E-02, -3.12391216E-05, 7.31571468E-09, -4.50890257E-13, -8.81862238E+03, 2.20756898E+01]), NASA([1390.00, 5000.00], [ 1.92228072E+01, 2.50236156E-02, -8.57782354E-06, 1.33372065E-09, -7.74604723E-14, -1.51282565E+04, -6.84715050E+01])), note=u'17/8/15') species(name=u'DC5H10OOH-C', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1402.00], [ 1.46801586E+00, 6.81101661E-02, -4.85321406E-05, 1.84083386E-08, -2.91720161E-12, -7.38926206E+03, 2.57094934E+01]), NASA([1402.00, 5000.00], [ 2.00395081E+01, 2.42832982E-02, -8.31027809E-06, 1.29054421E-09, -7.48846024E-14, -1.38460294E+04, -7.39591237E+01])), note=u'17/8/15') species(name=u'A-AC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1452.00], [-7.03245567E+00, 8.38427156E-02, -6.94901080E-05, 2.94315450E-08, -4.93197232E-12, -1.67184162E+04, 5.91467747E+01]), NASA([1452.00, 5000.00], [ 1.58864128E+01, 2.27072724E-02, -7.40383518E-06, 1.11238546E-09, -6.30611661E-14, -2.37201682E+04, -6.09113819E+01])), note=u'17/8/15') species(name=u'A-BC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1424.00], [-2.81578161E+00, 7.04149950E-02, -5.23593700E-05, 1.99929340E-08, -3.05569594E-12, -1.99079507E+04, 3.88311343E+01]), NASA([1424.00, 5000.00], [ 1.66888391E+01, 2.23672932E-02, -7.44828561E-06, 1.13557959E-09, -6.50516730E-14, -2.63127117E+04, -6.48349416E+01])), note=u'17/8/15') species(name=u'A-CC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1429.00], [-7.16060704E+00, 8.70140494E-02, -7.59660975E-05, 3.37198215E-08, -5.87392870E-12, -1.92027788E+04, 5.89164749E+01]), NASA([1429.00, 5000.00], [ 1.62176252E+01, 2.18775843E-02, -7.00340935E-06, 1.03851279E-09, -5.83155214E-14, -2.60452902E+04, -6.25262539E+01])), note=u'17/8/15') species(name=u'A-DC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1453.00], [-8.99708918E+00, 8.81388493E-02, -7.28825964E-05, 3.06897382E-08, -5.10685687E-12, -2.67791824E+04, 6.88674277E+01]), NASA([1453.00, 5000.00], [ 1.53604709E+01, 2.35100197E-02, -7.66793178E-06, 1.15245719E-09, -6.53534048E-14, -3.42487879E+04, -5.88396065E+01])), note=u'17/8/15') species(name=u'B-CC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1413.00], [-4.02733813E+00, 7.75766076E-02, -6.31068363E-05, 2.66344724E-08, -4.52085229E-12, -2.22133168E+04, 4.23801047E+01]), NASA([1413.00, 5000.00], [ 1.72822083E+01, 2.21811831E-02, -7.45086135E-06, 1.14266526E-09, -6.57264262E-14, -2.89756909E+04, -6.99425869E+01])), note=u'9/8/14') species(name=u'B-DC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1426.00], [-4.57207704E+00, 7.33362569E-02, -5.36913946E-05, 2.00360735E-08, -2.97590047E-12, -2.07808158E+04, 4.60627306E+01]), NASA([1426.00, 5000.00], [ 1.59398262E+01, 2.34035968E-02, -7.80111462E-06, 1.19023227E-09, -6.82188270E-14, -2.75659851E+04, -6.31518634E+01])), note=u'9/8/14') species(name=u'C-DC5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1415.00], [-7.94334743E+00, 9.36350437E-02, -8.55713608E-05, 3.97013264E-08, -7.24456558E-12, -1.79116899E+04, 6.23627456E+01]), NASA([1415.00, 5000.00], [ 1.75721707E+01, 2.16805796E-02, -7.22379193E-06, 1.10170103E-09, -6.31222440E-14, -2.54336652E+04, -7.01131722E+01])), note=u'17/8/15') species(name=u'AC5H10OOH-AO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1397.00], [ 1.47959220E+00, 8.37668710E-02, -6.63705552E-05, 2.76480297E-08, -4.71460623E-12, -2.39474084E+04, 2.99187562E+01]), NASA([1397.00, 5000.00], [ 2.49284926E+01, 2.49502228E-02, -8.57455029E-06, 1.33547829E-09, -7.76537998E-14, -3.17167911E+04, -9.46333090E+01])), note=u'8/15') species(name=u'AC5H10OOH-BO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1389.00], [ 2.66224628E+00, 8.10932443E-02, -6.46324438E-05, 2.73538724E-08, -4.75157092E-12, -2.83982547E+04, 2.10041880E+01]), NASA([1389.00, 5000.00], [ 2.48032671E+01, 2.49329192E-02, -8.54000436E-06, 1.32701219E-09, -7.70333881E-14, -3.56964132E+04, -9.64200661E+01])), note=u'8/15') species(name=u'AC5H10OOH-CO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 1.83495697E+00, 8.60948213E-02, -7.22651143E-05, 3.17312304E-08, -5.62009843E-12, -2.61355447E+04, 2.62902691E+01]), NASA([1405.00, 5000.00], [ 2.52420639E+01, 2.41694359E-02, -8.19141254E-06, 1.26381882E-09, -7.30015120E-14, -3.35305240E+04, -9.68327377E+01])), note=u'8/15') species(name=u'AC5H10OOH-DO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1397.00], [ 1.47959220E+00, 8.37668710E-02, -6.63705552E-05, 2.76480297E-08, -4.71460623E-12, -2.39474084E+04, 2.99187562E+01]), NASA([1397.00, 5000.00], [ 2.49284926E+01, 2.49502228E-02, -8.57455029E-06, 1.33547829E-09, -7.76537998E-14, -3.17167911E+04, -9.46333090E+01])), note=u'8/15') species(name=u'BC5H10OOH-AO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1389.00], [ 2.66224628E+00, 8.10932443E-02, -6.46324438E-05, 2.73538724E-08, -4.75157092E-12, -2.83982547E+04, 2.10041880E+01]), NASA([1389.00, 5000.00], [ 2.48032671E+01, 2.49329192E-02, -8.54000436E-06, 1.32701219E-09, -7.70333881E-14, -3.56964132E+04, -9.64200661E+01])), note=u'8/15') species(name=u'BC5H10OOH-CO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1396.00], [ 2.92757922E+00, 8.37497935E-02, -7.09476834E-05, 3.16521003E-08, -5.69638239E-12, -3.05708429E+04, 1.71231211E+01]), NASA([1396.00, 5000.00], [ 2.51614268E+01, 2.40667268E-02, -8.11773937E-06, 1.24830451E-09, -7.19346846E-14, -3.75274060E+04, -9.95533661E+01])), note=u'8/15') species(name=u'BC5H10OOH-DO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1389.00], [ 2.66224628E+00, 8.10932443E-02, -6.46324438E-05, 2.73538724E-08, -4.75157092E-12, -2.83982547E+04, 2.03147064E+01]), NASA([1389.00, 5000.00], [ 2.48032671E+01, 2.49329192E-02, -8.54000436E-06, 1.32701219E-09, -7.70333881E-14, -3.56964132E+04, -9.71095477E+01])), note=u'8/15') species(name=u'CC5H10OOH-AO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 1.83495697E+00, 8.60948213E-02, -7.22651143E-05, 3.17312304E-08, -5.62009843E-12, -2.61355447E+04, 2.62902691E+01]), NASA([1405.00, 5000.00], [ 2.52420639E+01, 2.41694359E-02, -8.19141254E-06, 1.26381882E-09, -7.30015120E-14, -3.35305240E+04, -9.68327377E+01])), note=u'8/15') species(name=u'CC5H10OOH-BO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1396.00], [ 2.92757922E+00, 8.37497935E-02, -7.09476834E-05, 3.16521003E-08, -5.69638239E-12, -3.05708429E+04, 1.71231211E+01]), NASA([1396.00, 5000.00], [ 2.51614268E+01, 2.40667268E-02, -8.11773937E-06, 1.24830451E-09, -7.19346846E-14, -3.75274060E+04, -9.95533661E+01])), note=u'8/15') species(name=u'CC5H10OOH-DO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 1.83495697E+00, 8.60948213E-02, -7.22651143E-05, 3.17312304E-08, -5.62009843E-12, -2.61355447E+04, 2.56007875E+01]), NASA([1405.00, 5000.00], [ 2.52420639E+01, 2.41694359E-02, -8.19141254E-06, 1.26381882E-09, -7.30015120E-14, -3.35305240E+04, -9.75222193E+01])), note=u'8/15') species(name=u'DC5H10OOH-AO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1397.00], [ 1.47959220E+00, 8.37668710E-02, -6.63705552E-05, 2.76480297E-08, -4.71460623E-12, -2.39474084E+04, 2.99187562E+01]), NASA([1397.00, 5000.00], [ 2.49284926E+01, 2.49502228E-02, -8.57455029E-06, 1.33547829E-09, -7.76537998E-14, -3.17167911E+04, -9.46333090E+01])), note=u'8/15') species(name=u'DC5H10OOH-BO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1389.00], [ 2.66224628E+00, 8.10932443E-02, -6.46324438E-05, 2.73538724E-08, -4.75157092E-12, -2.83982547E+04, 2.03147064E+01]), NASA([1389.00, 5000.00], [ 2.48032671E+01, 2.49329192E-02, -8.54000436E-06, 1.32701219E-09, -7.70333881E-14, -3.56964132E+04, -9.71095477E+01])), note=u'8/15') species(name=u'DC5H10OOH-CO2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1405.00], [ 1.83495697E+00, 8.60948213E-02, -7.22651143E-05, 3.17312304E-08, -5.62009843E-12, -2.61355447E+04, 2.56007875E+01]), NASA([1405.00, 5000.00], [ 2.52420639E+01, 2.41694359E-02, -8.19141254E-06, 1.26381882E-09, -7.30015120E-14, -3.35305240E+04, -9.75222193E+01])), note=u'8/15') species(name=u'C5H9A-A,BOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1391.00], [ 2.87832948E+00, 8.17084683E-02, -6.64693824E-05, 2.85545390E-08, -5.00710723E-12, -2.05092635E+04, 2.16842979E+01]), NASA([1391.00, 5000.00], [ 2.53148126E+01, 2.41050499E-02, -8.26152052E-06, 1.28429464E-09, -7.45769254E-14, -2.78251062E+04, -9.70436295E+01])), note=u'8/15') species(name=u'C5H9A-A,COOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1406.00], [ 1.46543304E+00, 8.83867154E-02, -7.62009797E-05, 3.41128921E-08, -6.11972135E-12, -1.81049887E+04, 2.97796524E+01]), NASA([1406.00, 5000.00], [ 2.55933245E+01, 2.34677500E-02, -7.95418684E-06, 1.22729993E-09, -7.08960495E-14, -2.56096120E+04, -9.67335324E+01])), note=u'8/15') species(name=u'C5H9A-A,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1399.00], [ 1.03378269E+00, 8.63930746E-02, -7.07031565E-05, 3.02282342E-08, -5.25110249E-12, -1.59058366E+04, 3.37540294E+01]), NASA([1399.00, 5000.00], [ 2.53362233E+01, 2.42043007E-02, -8.32306052E-06, 1.29685010E-09, -7.54306895E-14, -2.38227509E+04, -9.48747338E+01])), note=u'8/15') species(name=u'C5H9A-B,COOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1398.00], [ 3.12194965E+00, 8.44868328E-02, -7.28869575E-05, 3.29012852E-08, -5.96274974E-12, -2.26799790E+04, 1.85842452E+01]), NASA([1398.00, 5000.00], [ 2.56997668E+01, 2.32725079E-02, -7.86284471E-06, 1.21047841E-09, -6.98107824E-14, -2.96771591E+04, -9.96712347E+01])), note=u'8/15') species(name=u'C5H9A-B,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1391.00], [ 2.87832948E+00, 8.17084683E-02, -6.64693824E-05, 2.85545390E-08, -5.00710723E-12, -2.05092635E+04, 2.16842979E+01]), NASA([1391.00, 5000.00], [ 2.53148126E+01, 2.41050499E-02, -8.26152052E-06, 1.28429464E-09, -7.45769254E-14, -2.78251062E+04, -9.70436295E+01])), note=u'8/15') species(name=u'C5H9A-C,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1406.00], [ 1.46543304E+00, 8.83867154E-02, -7.62009797E-05, 3.41128921E-08, -6.11972135E-12, -1.81049887E+04, 2.97796524E+01]), NASA([1406.00, 5000.00], [ 2.55933245E+01, 2.34677500E-02, -7.95418684E-06, 1.22729993E-09, -7.08960495E-14, -2.56096120E+04, -9.67335324E+01])), note=u'8/15') species(name=u'C5H9B-A,AOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1392.00], [ 4.28350134E+00, 6.83511301E-02, -4.42293137E-05, 1.46614813E-08, -1.99882623E-12, -1.91209818E+04, 1.95267791E+01]), NASA([1392.00, 5000.00], [ 2.37032599E+01, 2.57553915E-02, -8.89408554E-06, 1.38970172E-09, -8.09866916E-14, -2.62015201E+04, -8.58515282E+01])), note=u'8/15') species(name=u'C5H9B-A,COOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1675.00], [ 5.06775026E+00, 7.13339940E-02, -5.22649130E-05, 2.02919064E-08, -3.25625167E-12, -2.14500744E+04, 1.40310906E+01]), NASA([1675.00, 5000.00], [ 2.44195505E+01, 2.45182960E-02, -8.32768546E-06, 1.28669810E-09, -7.43971425E-14, -2.80210816E+04, -8.93466817E+01])), note=u'8/15') species(name=u'C5H9B-A,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1392.00], [ 4.28350134E+00, 6.83511301E-02, -4.42293137E-05, 1.46614813E-08, -1.99882623E-12, -1.91209818E+04, 2.02162608E+01]), NASA([1392.00, 5000.00], [ 2.37032599E+01, 2.57553915E-02, -8.89408554E-06, 1.38970172E-09, -8.09866916E-14, -2.62015201E+04, -8.51620466E+01])), note=u'8/15') species(name=u'C5H9B-C,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1675.00], [ 5.06775026E+00, 7.13339940E-02, -5.22649130E-05, 2.02919064E-08, -3.25625167E-12, -2.14500744E+04, 1.26521274E+01]), NASA([1675.00, 5000.00], [ 2.44195505E+01, 2.45182960E-02, -8.32768546E-06, 1.28669810E-09, -7.43971425E-14, -2.80210816E+04, -9.07256450E+01])), note=u'8/15') species(name=u'C5H9C-A,AOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1681.00], [ 2.40737385E+00, 7.31844750E-02, -4.34551328E-05, 1.06843813E-08, -6.06073375E-13, -1.74826725E+04, 2.86070302E+01]), NASA([1681.00, 5000.00], [ 2.63011187E+01, 2.38231644E-02, -8.29527214E-06, 1.30384489E-09, -7.63133641E-14, -2.62801782E+04, -1.01764259E+02])), note=u'8/15') species(name=u'C5H9C-A,BOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1393.00], [ 3.83902707E+00, 7.67534526E-02, -5.93019661E-05, 2.43350243E-08, -4.12011052E-12, -2.19645331E+04, 1.71683879E+01]), NASA([1393.00, 5000.00], [ 2.49289305E+01, 2.44398284E-02, -8.37848298E-06, 1.30269965E-09, -7.56543783E-14, -2.90312299E+04, -9.50950095E+01])), note=u'8/15') species(name=u'C5H9C-A,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1681.00], [ 2.40737385E+00, 7.31844750E-02, -4.34551328E-05, 1.06843813E-08, -6.06073375E-13, -1.74826725E+04, 2.92965119E+01]), NASA([1681.00, 5000.00], [ 2.63011187E+01, 2.38231644E-02, -8.29527214E-06, 1.30384489E-09, -7.63133641E-14, -2.62801782E+04, -1.01074777E+02])), note=u'8/15') species(name=u'C5H9C-B,DOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1393.00], [ 3.83902707E+00, 7.67534526E-02, -5.93019661E-05, 2.43350243E-08, -4.12011052E-12, -2.19645331E+04, 1.64789063E+01]), NASA([1393.00, 5000.00], [ 2.49289305E+01, 2.44398284E-02, -8.37848298E-06, 1.30269965E-09, -7.56543783E-14, -2.90312299E+04, -9.57844912E+01])), note=u'8/15') species(name=u'C5H9D-A,AOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1399.00], [ 1.03378269E+00, 8.63930746E-02, -7.07031565E-05, 3.02282342E-08, -5.25110249E-12, -1.59058366E+04, 3.30645478E+01]), NASA([1399.00, 5000.00], [ 2.53362233E+01, 2.42043007E-02, -8.32306052E-06, 1.29685010E-09, -7.54306895E-14, -2.38227509E+04, -9.55642154E+01])), note=u'8/15') species(name=u'C5H9D-A,BOOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1391.00], [ 2.27985031E+00, 8.34372048E-02, -6.86098141E-05, 2.97415611E-08, -5.24930633E-12, -2.03658212E+04, 2.45531752E+01]), NASA([1391.00, 5000.00], [ 2.51743725E+01, 2.42094413E-02, -8.29427020E-06, 1.28906994E-09, -7.48414448E-14, -2.77836927E+04, -9.64353283E+01])), note=u'8/15') species(name=u'C5H9D-A,COOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1406.00], [ 2.13973267E+00, 8.63107772E-02, -7.36971527E-05, 3.27651712E-08, -5.85073945E-12, -1.82585105E+04, 2.65675140E+01]), NASA([1406.00, 5000.00], [ 2.56538280E+01, 2.34057032E-02, -7.93032646E-06, 1.22331141E-09, -7.06528620E-14, -2.56105413E+04, -9.68592428E+01])), note=u'8/15') species(name=u'C5H9D-B,COOH', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 1398.00], [ 3.12194965E+00, 8.44868328E-02, -7.28869575E-05, 3.29012852E-08, -5.96274974E-12, -2.26799790E+04, 1.78947636E+01]), NASA([1398.00, 5000.00], [ 2.56997668E+01, 2.32725079E-02, -7.86284471E-06, 1.21047841E-09, -6.98107824E-14, -2.96771591E+04, -1.00360716E+02])), note=u'8/15') species(name=u'C5H9A-AOOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1388.00], [-5.66437031E-01, 7.51592771E-02, -5.92588303E-05, 2.44464873E-08, -4.14011509E-12, -1.49441419E+04, 3.46236211E+01]), NASA([1388.00, 5000.00], [ 2.12338541E+01, 2.14695668E-02, -7.41711017E-06, 1.15964346E-09, -6.76214281E-14, -2.22824726E+04, -8.15535062E+01])), note=u'9/8/14') species(name=u'C5H9A-COOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1396.00], [-2.23218718E+00, 8.31068782E-02, -6.96695008E-05, 2.98090622E-08, -5.11291423E-12, -1.66665651E+04, 3.93336979E+01]), NASA([1396.00, 5000.00], [ 2.21762503E+01, 2.02997794E-02, -6.93527858E-06, 1.07653985E-09, -6.24712973E-14, -2.45061123E+04, -8.96059444E+01])), note=u'9/8/14') species(name=u'C5H9A-DOOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1393.00], [ 5.84051402E-01, 6.61435369E-02, -4.64794214E-05, 1.71320929E-08, -2.62129070E-12, -1.66564666E+04, 2.90021482E+01]), NASA([1393.00, 5000.00], [ 1.91192483E+01, 2.31083713E-02, -7.94263265E-06, 1.23713692E-09, -7.19377465E-14, -2.31563003E+04, -7.06976781E+01])), note=u'9/8/14') species(name=u'C5H9B-AOOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1385.00], [ 5.49656384E-01, 7.04990310E-02, -5.27825801E-05, 2.06470792E-08, -3.33664189E-12, -1.64635942E+04, 2.87891957E+01]), NASA([1385.00, 5000.00], [ 2.11330268E+01, 2.15086873E-02, -7.42113144E-06, 1.15934717E-09, -6.75687044E-14, -2.35608139E+04, -8.15040563E+01])), note=u'9/8/14') species(name=u'C5H9B-DOOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1385.00], [ 5.49656384E-01, 7.04990310E-02, -5.27825801E-05, 2.06470792E-08, -3.33664189E-12, -1.64635942E+04, 2.87891957E+01]), NASA([1385.00, 5000.00], [ 2.11330268E+01, 2.15086873E-02, -7.42113144E-06, 1.15934717E-09, -6.75687044E-14, -2.35608139E+04, -8.15040563E+01])), note=u'9/8/14') species(name=u'C5H9C-AOOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1396.00], [-1.33187657E-02, 6.92568397E-02, -5.06647207E-05, 1.94153559E-08, -3.06921462E-12, -1.60254301E+04, 3.17599798E+01]), NASA([1396.00, 5000.00], [ 1.95116301E+01, 2.27723060E-02, -7.82629606E-06, 1.21895173E-09, -7.08783753E-14, -2.27377278E+04, -7.28224624E+01])), note=u'9/8/14') species(name=u'C5H9C-BOOH', atoms='H:10 C:5 O:2', thermo=(NASA([300.00, 1393.00], [-1.04862343E+00, 8.26699722E-02, -7.17941940E-05, 3.18245309E-08, -5.62912876E-12, -1.90383401E+04, 3.41116802E+01]), NASA([1393.00, 5000.00], [ 2.30088665E+01, 1.91355851E-02, -6.44358123E-06, 9.91225120E-10, -5.71817398E-14, -2.66103173E+04, -9.24108219E+01])), note=u'9/8/14') species(name=u'C5H9OA-AOOH-B', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1421.00], [-5.49708925E+00, 9.47288852E-02, -8.00296268E-05, 3.42124943E-08, -5.80022917E-12, -3.11441575E+04, 5.40078635E+01]), NASA([1421.00, 5000.00], [ 2.17927261E+01, 2.30720633E-02, -7.77386468E-06, 1.19507605E-09, -6.88699665E-14, -3.96712246E+04, -8.94813847E+01])), note=u'8/15') species(name=u'C5H9OA-AOOH-C', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1426.00], [-6.41150803E+00, 9.94317564E-02, -8.58615548E-05, 3.70273302E-08, -6.27783473E-12, -2.88551995E+04, 5.98124271E+01]), NASA([1426.00, 5000.00], [ 2.27244179E+01, 2.20779072E-02, -7.39099655E-06, 1.13153303E-09, -6.50287263E-14, -3.78217375E+04, -9.29947975E+01])), note=u'8/15') species(name=u'C5H9OA-AOOH-D', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1411.00], [-8.39507263E+00, 1.05102811E-01, -9.37685656E-05, 4.22174145E-08, -7.50607159E-12, -2.64325286E+04, 7.01690143E+01]), NASA([1411.00, 5000.00], [ 2.16522955E+01, 2.34455715E-02, -7.95666190E-06, 1.22905457E-09, -7.10634551E-14, -3.55963177E+04, -8.69264178E+01])), note=u'8/15') species(name=u'C5H9OA-BOOH-A', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1417.00], [-1.90416408E+00, 8.28866784E-02, -6.64998506E-05, 2.72221761E-08, -4.44711330E-12, -2.99886544E+04, 3.98116691E+01]), NASA([1417.00, 5000.00], [ 2.17022735E+01, 2.26119914E-02, -7.58981668E-06, 1.16366327E-09, -6.69308130E-14, -3.75365241E+04, -8.49179287E+01])), note=u'8/15') species(name=u'C5H9OA-BOOH-C', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1417.00], [-4.48273125E-01, 7.90873425E-02, -5.97079860E-05, 2.24183926E-08, -3.31048774E-12, -3.23280594E+04, 3.12502863E+01]), NASA([1417.00, 5000.00], [ 2.32822727E+01, 2.16339746E-02, -7.33435063E-06, 1.13242966E-09, -6.54655290E-14, -4.01984498E+04, -9.51976254E+01])), note=u'8/15') species(name=u'C5H9OA-BOOH-D', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1417.00], [-1.90416408E+00, 8.28866784E-02, -6.64998506E-05, 2.72221761E-08, -4.44711330E-12, -2.99886544E+04, 3.98116691E+01]), NASA([1417.00, 5000.00], [ 2.17022735E+01, 2.26119914E-02, -7.58981668E-06, 1.16366327E-09, -6.69308130E-14, -3.75365241E+04, -8.49179287E+01])), note=u'8/15') species(name=u'C5H9OA-COOH-A', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1416.00], [-8.23567336E+00, 1.06958451E-01, -9.80175480E-05, 4.50653157E-08, -8.12667607E-12, -2.89611267E+04, 6.93052953E+01]), NASA([1416.00, 5000.00], [ 2.19787258E+01, 2.27762232E-02, -7.64127053E-06, 1.17119291E-09, -6.73502124E-14, -3.79400480E+04, -8.78800726E+01])), note=u'8/15') species(name=u'C5H9OA-COOH-B', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1427.00], [-6.82291569E+00, 1.03424198E-01, -9.51789693E-05, 4.41170689E-08, -8.01854503E-12, -3.34508247E+04, 5.92928651E+01]), NASA([1427.00, 5000.00], [ 2.18581268E+01, 2.26582661E-02, -7.55183274E-06, 1.15215111E-09, -6.60356238E-14, -4.18939906E+04, -8.96205075E+01])), note=u'8/15') species(name=u'C5H9OA-COOH-D', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1416.00], [-8.23567336E+00, 1.06958451E-01, -9.80175480E-05, 4.50653157E-08, -8.12667607E-12, -2.89611267E+04, 6.93052953E+01]), NASA([1416.00, 5000.00], [ 2.19787258E+01, 2.27762232E-02, -7.64127053E-06, 1.17119291E-09, -6.73502124E-14, -3.79400480E+04, -8.78800726E+01])), note=u'8/15') species(name=u'C5H9OA-DOOH-A', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1412.00], [-1.05445809E+01, 1.09794719E-01, -9.75108462E-05, 4.36190126E-08, -7.70228936E-12, -3.64529482E+04, 8.15338458E+01]), NASA([1412.00, 5000.00], [ 2.10306351E+01, 2.43651936E-02, -8.26752696E-06, 1.27699187E-09, -7.38333381E-14, -4.61055228E+04, -8.36588979E+01])), note=u'8/15') species(name=u'C5H9OA-DOOH-B', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1424.00], [-8.94627226E+00, 1.05725319E-01, -9.40624065E-05, 4.23682039E-08, -7.53895269E-12, -4.09789989E+04, 7.06042654E+01]), NASA([1424.00, 5000.00], [ 2.09160528E+01, 2.42617893E-02, -8.18691855E-06, 1.25968394E-09, -7.26328496E-14, -5.00500176E+04, -8.54043566E+01])), note=u'8/15') species(name=u'C5H9OA-DOOH-C', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1418.00], [-1.00859009E+01, 1.11154142E-01, -1.00718064E-04, 4.57405620E-08, -8.16324506E-12, -3.86489157E+04, 7.75075179E+01]), NASA([1418.00, 5000.00], [ 2.17931949E+01, 2.35822973E-02, -7.96856856E-06, 1.22739410E-09, -7.08291072E-14, -4.82483390E+04, -8.87831309E+01])), note=u'8/15') species(name=u'C5H9OB-COOH-A', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1427.00], [-2.03626914E+00, 8.44316222E-02, -6.63448448E-05, 2.58620472E-08, -3.95367034E-12, -3.20450331E+04, 3.91516619E+01]), NASA([1427.00, 5000.00], [ 2.33660026E+01, 2.12967547E-02, -7.16311642E-06, 1.10028483E-09, -6.33839052E-14, -4.02710909E+04, -9.55650042E+01])), note=u'8/15') species(name=u'C5H9OB-COOH-D', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1427.00], [-2.03626914E+00, 8.44316222E-02, -6.63448448E-05, 2.58620472E-08, -3.95367034E-12, -3.20450331E+04, 3.84621803E+01]), NASA([1427.00, 5000.00], [ 2.33660026E+01, 2.12967547E-02, -7.16311642E-06, 1.10028483E-09, -6.33839052E-14, -4.02710909E+04, -9.62544859E+01])), note=u'8/15') species(name=u'C5H9OB-DOOH-A', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1420.00], [-3.52560638E+00, 8.53243101E-02, -6.71300274E-05, 2.68114187E-08, -4.26214321E-12, -3.08855835E+04, 4.70812100E+01]), NASA([1420.00, 5000.00], [ 2.09989877E+01, 2.35749161E-02, -7.91024357E-06, 1.21256198E-09, -6.97360491E-14, -3.87964686E+04, -8.27787933E+01])), note=u'9/14') species(name=u'C5H9OB-DOOH-C', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1416.00], [-3.01430534E+00, 8.55622233E-02, -6.67458085E-05, 2.61563238E-08, -4.06382943E-12, -3.30739466E+04, 4.22585328E+01]), NASA([1416.00, 5000.00], [ 2.23010712E+01, 2.28353062E-02, -7.73563047E-06, 1.19365671E-09, -6.89722094E-14, -4.13407064E+04, -9.21482846E+01])), note=u'9/14') species(name=u'C5H9OC-DOOH-A', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1424.00], [-4.71787956E+00, 9.63722654E-02, -8.44994419E-05, 3.70849590E-08, -6.39906257E-12, -2.83656016E+04, 5.31581269E+01]), NASA([1424.00, 5000.00], [ 2.32181188E+01, 2.12380409E-02, -7.10087806E-06, 1.08610144E-09, -6.23742333E-14, -3.68812122E+04, -9.30381675E+01])), note=u'8/15') species(name=u'C5H9OC-DOOH-B', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1424.00], [-3.31967698E+00, 9.28312807E-02, -8.14721652E-05, 3.59633071E-08, -6.24713097E-12, -3.28520059E+04, 4.25342095E+01]), NASA([1424.00, 5000.00], [ 2.31592020E+01, 2.11055768E-02, -7.01494893E-06, 1.06850406E-09, -6.11803452E-14, -4.08758474E+04, -9.58608672E+01])), note=u'8/15') species(name=u'CH3COCH2OCH2CH2', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1398.00], [ 2.46265398E+00, 5.31605978E-02, -3.44158813E-05, 1.17106545E-08, -1.63587278E-12, -2.35149168E+04, 2.32544951E+01]), NASA([1398.00, 5000.00], [ 1.61915801E+01, 2.17259962E-02, -7.18255818E-06, 1.08967551E-09, -6.22058703E-14, -2.83312411E+04, -5.06778787E+01])), note=u'14') species(name=u'IC5KETAA', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1396.00], [ 2.55453432E+00, 6.48725206E-02, -4.21449634E-05, 1.35396181E-08, -1.69771989E-12, -4.09936393E+04, 2.25509833E+01]), NASA([1396.00, 5000.00], [ 2.14062122E+01, 2.31814714E-02, -7.94585296E-06, 1.23549697E-09, -7.17602293E-14, -4.77416322E+04, -7.94699242E+01])), note=u'17/8/15') species(name=u'IC5KETAB', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1387.00], [-2.76644890E-01, 8.19422293E-02, -6.36165752E-05, 2.46645924E-08, -3.82375149E-12, -4.21788557E+04, 3.35972645E+01]), NASA([1387.00, 5000.00], [ 2.54563544E+01, 2.01871439E-02, -7.02056943E-06, 1.10298380E-09, -6.45487927E-14, -5.08666110E+04, -1.03884759E+02])), note=u'17/8/15') species(name=u'IC5KETAC', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1530.00], [ 3.38364660E+00, 6.08702747E-02, -3.15372777E-05, 4.94036887E-09, 4.82022927E-13, -4.31638560E+04, 1.74830999E+01]), NASA([1530.00, 5000.00], [ 2.36202007E+01, 2.16574723E-02, -7.50493626E-06, 1.17597427E-09, -6.86855912E-14, -5.08399014E+04, -9.37964825E+01])), note=u'17/8/15') species(name=u'IC5KETAD', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1396.00], [ 2.55453432E+00, 6.48725206E-02, -4.21449634E-05, 1.35396181E-08, -1.69771989E-12, -4.09936393E+04, 2.25509833E+01]), NASA([1396.00, 5000.00], [ 2.14062122E+01, 2.31814714E-02, -7.94585296E-06, 1.23549697E-09, -7.17602293E-14, -4.77416322E+04, -7.94699242E+01])), note=u'17/8/15') species(name=u'IC5KETCA', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1403.00], [ 3.30504848E+00, 6.12212470E-02, -3.95733068E-05, 1.30417749E-08, -1.72022312E-12, -4.52388966E+04, 1.90774795E+01]), NASA([1403.00, 5000.00], [ 1.99169154E+01, 2.37975805E-02, -8.01511093E-06, 1.23140060E-09, -7.09187874E-14, -5.11169360E+04, -7.05780003E+01])), note=u'17/8/15') species(name=u'IC5KETCB', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1388.00], [ 4.99341353E-01, 7.79929244E-02, -6.02225926E-05, 2.34360987E-08, -3.65044242E-12, -4.64243747E+04, 2.93525587E+01]), NASA([1388.00, 5000.00], [ 2.43081284E+01, 2.03116947E-02, -6.88557448E-06, 1.06413626E-09, -6.15901378E-14, -5.43890101E+04, -9.76241400E+01])), note=u'17/8/15') species(name=u'IC5KETCD', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1394.00], [-2.83543507E-01, 8.06299025E-02, -6.46191514E-05, 2.62468255E-08, -4.26140982E-12, -4.30486170E+04, 3.51463538E+01]), NASA([1394.00, 5000.00], [ 2.37898908E+01, 2.04031709E-02, -6.84168010E-06, 1.04954951E-09, -6.04313994E-14, -5.08956742E+04, -9.25390969E+01])), note=u'17/8/15') species(name=u'IC5KETDA', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1395.00], [ 1.31890291E+00, 7.08408070E-02, -4.98675222E-05, 1.76320223E-08, -2.48535036E-12, -4.07142424E+04, 2.78334474E+01]), NASA([1395.00, 5000.00], [ 2.23252658E+01, 2.23009872E-02, -7.62390887E-06, 1.18364958E-09, -6.86862585E-14, -4.79954210E+04, -8.50606082E+01])), note=u'17/8/15') species(name=u'IC5KETDB', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1381.00], [ 2.45036196E+00, 6.83213847E-02, -4.82822981E-05, 1.73840001E-08, -2.52418883E-12, -4.51554184E+04, 1.84815016E+01]), NASA([1381.00, 5000.00], [ 2.22545164E+01, 2.21858094E-02, -7.54539826E-06, 1.16735178E-09, -6.75734913E-14, -5.19970461E+04, -8.78431657E+01])), note=u'17/8/15') species(name=u'IC5KETDC', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1391.00], [-2.47013912E+00, 9.30872396E-02, -8.13203099E-05, 3.57768012E-08, -6.26400503E-12, -4.06868372E+04, 4.38329357E+01]), NASA([1391.00, 5000.00], [ 2.57459735E+01, 1.95157132E-02, -6.70259887E-06, 1.04493380E-09, -6.08454008E-14, -4.96555982E+04, -1.04885682E+02])), note=u'17/8/15') species(name=u'IC5KETAAO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1670.00], [ 6.20340512E+00, 3.78488938E-02, -8.21632367E-06, -4.45998794E-09, 1.69104440E-12, -2.33706795E+04, 3.88282175E+00]), NASA([1670.00, 5000.00], [ 1.54491093E+01, 2.58830088E-02, -9.38194545E-06, 1.51919963E-09, -9.08764412E-14, -2.73128942E+04, -4.89349130E+01])), note=u'17/8/15') species(name=u'IC5KETABO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1680.00], [ 2.44492593E+00, 5.39988220E-02, -2.76353434E-05, 5.14986988E-09, -2.28548561E-14, -2.42538749E+04, 1.91347808E+01]), NASA([1680.00, 5000.00], [ 1.74003757E+01, 2.43634015E-02, -8.89217693E-06, 1.44672950E-09, -8.68336325E-14, -2.96359315E+04, -6.26150618E+01])), note=u'17/8/15') species(name=u'IC5KETACO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1405.00], [ 3.17102493E+00, 5.52252992E-02, -3.48045866E-05, 1.07470812E-08, -1.26264879E-12, -2.54634549E+04, 1.60763592E+01]), NASA([1405.00, 5000.00], [ 1.87759820E+01, 2.09363794E-02, -7.11851372E-06, 1.10072541E-09, -6.36812526E-14, -3.10560920E+04, -6.84256552E+01])), note=u'17/8/15') species(name=u'IC5KETADO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1670.00], [ 6.20340512E+00, 3.78488938E-02, -8.21632367E-06, -4.45998794E-09, 1.69104440E-12, -2.33706795E+04, 3.88282175E+00]), NASA([1670.00, 5000.00], [ 1.54491093E+01, 2.58830088E-02, -9.38194545E-06, 1.51919963E-09, -9.08764412E-14, -2.73128942E+04, -4.89349130E+01])), note=u'17/8/15') species(name=u'IC5KETCAO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1514.00], [ 4.75737279E+00, 4.52905574E-02, -2.09520730E-05, 2.65371883E-09, 4.60703138E-13, -2.73333149E+04, 1.02325004E+01]), NASA([1514.00, 5000.00], [ 1.72485932E+01, 2.16326796E-02, -7.22890702E-06, 1.10467817E-09, -6.33813429E-14, -3.21371394E+04, -5.86643290E+01])), note=u'17/8/15') species(name=u'IC5KETCBO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1510.00], [ 4.60922258E+00, 4.63105317E-02, -1.85546802E-05, -2.86158793E-10, 1.27532426E-12, -2.87895902E+04, 7.87701574E+00]), NASA([1510.00, 5000.00], [ 1.93742496E+01, 2.06425485E-02, -7.06983683E-06, 1.09902869E-09, -6.38342204E-14, -3.47003768E+04, -7.43848166E+01])), note=u'17/8/15') species(name=u'IC5KETCDO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1489.00], [ 7.66113508E+00, 3.31212888E-02, -2.76253288E-06, -8.32131128E-09, 2.78275744E-12, -2.68823428E+04, -4.11946991E+00]), NASA([1489.00, 5000.00], [ 1.78986194E+01, 2.13374499E-02, -7.19313241E-06, 1.10668165E-09, -6.38266549E-14, -3.16063716E+04, -6.33320448E+01])), note=u'17/8/15') species(name=u'IC5KETDAO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1485.00], [ 2.77854914E+00, 5.49042648E-02, -3.12957279E-05, 7.33340136E-09, -3.35699979E-13, -2.28103088E+04, 1.89499650E+01]), NASA([1485.00, 5000.00], [ 1.95835650E+01, 2.02788959E-02, -6.90312559E-06, 1.06869517E-09, -6.18931202E-14, -2.89934666E+04, -7.27514739E+01])), note=u'17/8/15') species(name=u'IC5KETDBO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1519.00], [ 5.21028340E+00, 4.44018385E-02, -1.51327339E-05, -2.59536762E-09, 1.79445594E-12, -2.64639770E+04, 5.32661738E+00]), NASA([1519.00, 5000.00], [ 2.00669200E+01, 2.02402238E-02, -6.97500713E-06, 1.08902290E-09, -6.34524956E-14, -3.25858999E+04, -7.80517736E+01])), note=u'17/8/15') species(name=u'IC5KETDCO', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1385.00], [ 1.74667514E+00, 6.15641942E-02, -4.06488995E-05, 1.31250854E-08, -1.65755406E-12, -2.40252952E+04, 2.26218438E+01]), NASA([1385.00, 5000.00], [ 2.06749614E+01, 2.01791491E-02, -7.04935407E-06, 1.11015087E-09, -6.50552099E-14, -3.08738095E+04, -8.00272702E+01])), note=u'17/8/15') species(name=u'AC5H10OH', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1396.00], [ 1.23496772E+00, 5.48298602E-02, -2.85379159E-05, 6.14801654E-09, -2.41162327E-13, -1.70643706E+04, 2.84296007E+01]), NASA([1396.00, 5000.00], [ 1.64350382E+01, 2.48732260E-02, -8.43959366E-06, 1.30322470E-09, -7.53261177E-14, -2.28956938E+04, -5.51681478E+01])), note=u'17/8/15') species(name=u'BC5H10OH', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1384.00], [ 2.16094248E+00, 5.26897228E-02, -2.56800949E-05, 4.72180512E-09, -1.32098054E-14, -1.93564411E+04, 2.07680728E+01]), NASA([1384.00, 5000.00], [ 1.69551854E+01, 2.50397308E-02, -8.62897621E-06, 1.34632322E-09, -7.83770200E-14, -2.52556374E+04, -6.12549178E+01])), note=u'17/8/15') species(name=u'CC5H10OH', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1408.00], [-1.66278849E+00, 7.47656913E-02, -6.14804272E-05, 2.69357912E-08, -4.78920793E-12, -1.61297989E+04, 3.75225406E+01]), NASA([1408.00, 5000.00], [ 1.76376123E+01, 2.33184854E-02, -7.78464125E-06, 1.18857749E-09, -6.81463457E-14, -2.21964329E+04, -6.38737345E+01])), note=u'17/8/15') species(name=u'AO2C5H10OH', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1391.00], [ 1.20882689E+00, 7.78602587E-02, -6.16377315E-05, 2.60506873E-08, -4.52025263E-12, -3.66524607E+04, 2.64078764E+01]), NASA([1391.00, 5000.00], [ 2.19522107E+01, 2.48781991E-02, -8.44297007E-06, 1.30371698E-09, -7.53469325E-14, -4.34404184E+04, -8.34515565E+01])), note=u'17/8/15') species(name=u'BO2C5H10OH', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1395.00], [ 2.71004906E+00, 7.28069687E-02, -5.37414655E-05, 2.08815586E-08, -3.34176454E-12, -3.80276500E+04, 1.85552934E+01]), NASA([1395.00, 5000.00], [ 2.28865971E+01, 2.40778073E-02, -8.16957904E-06, 1.26165301E-09, -7.29326115E-14, -4.48764864E+04, -8.92415513E+01])), note=u'17/8/15') species(name=u'CO2C5H10OH', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1406.00], [-1.39598520E-01, 8.39732940E-02, -7.03813054E-05, 3.10327500E-08, -5.52297544E-12, -3.42801244E+04, 3.38677944E+01]), NASA([1406.00, 5000.00], [ 2.22413769E+01, 2.43138793E-02, -8.17987283E-06, 1.25568258E-09, -7.22730962E-14, -4.13059915E+04, -8.36980772E+01])), note=u'17/8/15') species(name=u'IC3H5COCH3', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1392.00], [ 1.54292407E+00, 5.05432300E-02, -3.42434122E-05, 1.25252368E-08, -1.95302231E-12, -2.12702785E+04, 1.99855884E+01]), NASA([1392.00, 5000.00], [ 1.49935813E+01, 1.97788403E-02, -6.78313207E-06, 1.05481230E-09, -6.12614698E-14, -2.60877929E+04, -5.26202086E+01])), note=u'9/8/14') species(name=u'IC3H5COCH2', atoms='H:7 C:5 O:1', thermo=(NASA([300.00, 1394.00], [ 1.42097745E+00, 5.34336638E-02, -4.21903633E-05, 1.76937615E-08, -3.06075290E-12, 6.91082980E+02, 1.99522060E+01]), NASA([1394.00, 5000.00], [ 1.62814836E+01, 1.63492954E-02, -5.64820836E-06, 8.82756224E-10, -5.14522209E-14, -4.28650692E+03, -5.91075528E+01])), note=u'9/8/14') species(name=u'AC3H4COCH3', atoms='H:7 C:5 O:1', thermo=(NASA([300.00, 1384.00], [ 9.48806278E-01, 5.17869173E-02, -3.74867620E-05, 1.40294881E-08, -2.14698694E-12, -3.10553556E+03, 2.26479362E+01]), NASA([1384.00, 5000.00], [ 1.60405803E+01, 1.62938876E-02, -5.49275040E-06, 8.45442040E-10, -4.87866397E-14, -8.30972832E+03, -5.83003416E+01])), note=u'9/8/14') species(name=u'NEOC5H12', atoms='H:12 C:5', thermo=(NASA([300.00, 1459.00], [ 8.60482114E-01, 4.63444251E-02, 2.26557531E-06, -1.91739545E-08, 6.07291520E-12, -2.24020628E+04, 1.78235950E+01]), NASA([1459.00, 5000.00], [ 2.13410465E+01, 2.32500105E-02, -8.36387815E-06, 1.34306692E-09, -7.97752777E-14, -3.18056043E+04, -1.00649903E+02])), note=u'9/8/14') species(name=u'NEOC5H11', atoms='H:11 C:5', thermo=(NASA([300.00, 1375.00], [ 9.68072098E+00, 7.07718151E-03, 4.53301778E-05, -3.61952123E-08, 8.06654396E-12, 1.05116941E+03, -1.94358274E+01]), NASA([1375.00, 5000.00], [ 1.17983312E+01, 3.59579648E-02, -1.44108662E-05, 2.46307665E-09, -1.52118262E-13, -3.86101387E+03, -4.41297337E+01])), note=u'9/8/14') species(name=u'NEOC5H11O2H', atoms='H:12 C:5 O:2', thermo=(NASA([300.00, 2019.00], [ 3.55225748E-01, 6.91131421E-02, -3.61242956E-05, 6.97537323E-09, -9.54855674E-14, -3.23388889E+04, 2.61109340E+01]), NASA([2019.00, 5000.00], [ 2.01975284E+01, 2.97380281E-02, -1.09930813E-05, 1.80338361E-09, -1.08851734E-13, -3.95165952E+04, -8.23753662E+01])), note=u'9/8/14') species(name=u'NEOC5H11O2', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1682.00], [ 1.08144664E+00, 6.33534647E-02, -3.11938784E-05, 4.88883786E-09, 2.48584189E-13, -1.56455031E+04, 2.32475108E+01]), NASA([1682.00, 5000.00], [ 1.93713105E+01, 2.82612571E-02, -1.04670110E-05, 1.71917414E-09, -1.03854375E-13, -2.23544131E+04, -7.71662358E+01])), note=u'9/8/14') species(name=u'NEOC5H11O', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1374.00], [ 1.11399567E+01, 9.95551445E-03, 4.37547263E-05, -3.60663886E-08, 8.13722634E-12, -1.57739963E+04, -2.54644054E+01]), NASA([1374.00, 5000.00], [ 1.47920426E+01, 3.60239861E-02, -1.44548775E-05, 2.47285304E-09, -1.52828569E-13, -2.12880602E+04, -5.86605592E+01])), note=u'9/8/14') species(name=u'NEOC5H10OOH', atoms='H:11 C:5 O:2', thermo=(NASA([300.00, 1686.00], [ 7.26388728E-01, 6.54763558E-02, -3.46433563E-05, 6.82220142E-09, -1.22217205E-13, -7.61522056E+03, 2.77840799E+01]), NASA([1686.00, 5000.00], [ 1.98216577E+01, 2.74351153E-02, -1.01763800E-05, 1.67311287E-09, -1.01142157E-13, -1.44846637E+04, -7.65499851E+01])), note=u'9/8/14') species(name=u'NEO-C5H10O', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1465.00], [-5.80125483E+00, 7.19986445E-02, -4.12060995E-05, 8.52947622E-09, 2.15532151E-14, -1.85918283E+04, 5.13449073E+01]), NASA([1465.00, 5000.00], [ 1.88696363E+01, 2.18446364E-02, -7.48656898E-06, 1.16574180E-09, -6.78305009E-14, -2.76538327E+04, -8.33848438E+01])), note=u'9/8/14') species(name=u'NEOC5H10OOH-O2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 2038.00], [ 2.12490773E+00, 7.51548100E-02, -4.39349794E-05, 1.09212325E-08, -8.06703541E-13, -2.57458785E+04, 2.47165260E+01]), NASA([2038.00, 5000.00], [ 2.43460937E+01, 2.84840536E-02, -1.05961421E-05, 1.74545495E-09, -1.05654571E-13, -3.35348323E+04, -9.58566184E+01])), note=u'914') species(name=u'NEOC5H9Q2', atoms='H:11 C:5 O:4', thermo=(NASA([300.00, 2050.00], [ 1.90419491E+00, 7.68023849E-02, -4.67666506E-05, 1.25175307E-08, -1.11211508E-12, -1.77393477E+04, 2.75076242E+01]), NASA([2050.00, 5000.00], [ 2.48112747E+01, 2.76461534E-02, -1.03017544E-05, 1.69884890E-09, -1.02912689E-13, -2.56663214E+04, -9.64118626E+01])), note=u'9/8/14') species(name=u'NEOC5KET', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1396.00], [ 1.99299705E+00, 6.63799852E-02, -4.41434233E-05, 1.47656228E-08, -1.97164356E-12, -4.31727732E+04, 2.30090729E+01]), NASA([1396.00, 5000.00], [ 2.11457411E+01, 2.34263362E-02, -8.03514708E-06, 1.24990645E-09, -7.26173329E-14, -4.99812693E+04, -8.04502172E+01])), note=u'9/8/14') species(name=u'NEOC5KETOX', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1677.00], [ 3.76958673E+00, 4.84037082E-02, -2.22215659E-05, 2.98251470E-09, 2.98064950E-13, -2.52993970E+04, 1.27918996E+01]), NASA([1677.00, 5000.00], [ 1.62834087E+01, 2.47667618E-02, -8.89982283E-06, 1.43325482E-09, -8.54232652E-14, -2.99100005E+04, -5.60198008E+01])), note=u'9/8/14') species(name=u'NEOC5KEJOL', atoms='H:9 C:5 O:2', thermo=(NASA([300.00, 1402.00], [ 1.30298806E+00, 5.84132694E-02, -3.81961088E-05, 1.24622441E-08, -1.59437417E-12, -3.28976593E+04, 2.59154966E+01]), NASA([1402.00, 5000.00], [ 1.78858167E+01, 2.12423369E-02, -7.21947714E-06, 1.11609095E-09, -6.45625691E-14, -3.87680922E+04, -6.36233643E+01])), note=u'9/8/14') species(name=u'IC4H6Q2-II', atoms='H:8 C:4 O:4', thermo=(NASA([300.00, 1386.00], [ 2.16408482E-01, 8.25572149E-02, -7.64540445E-05, 3.58211787E-08, -6.67718658E-12, -2.05694845E+04, 3.36943223E+01]), NASA([1386.00, 5000.00], [ 2.50360805E+01, 1.60230197E-02, -5.70704966E-06, 9.10412038E-10, -5.38294659E-14, -2.84196401E+04, -9.67186452E+01])), note=u'9/8/14') species(name=u'NEOC5H9O-OOH', atoms='H:10 C:5 O:3', thermo=(NASA([300.00, 1429.00], [-4.33879286E+00, 8.23095013E-02, -5.24634537E-05, 1.40859094E-08, -1.00626405E-12, -2.87630624E+04, 5.04065995E+01]), NASA([1429.00, 5000.00], [ 2.34301312E+01, 2.26473800E-02, -7.84730788E-06, 1.22994662E-09, -7.18633905E-14, -3.86378493E+04, -1.00093171E+02])), note=u'9/14') species(name=u'C5H10-1', atoms='H:10 C:5', thermo=(NASA([300.00, 1390.00], [-1.65023816E-01, 5.30727359E-02, -3.10861587E-05, 8.92413402E-09, -9.81619602E-13, -4.57363143E+03, 2.80570113E+01]), NASA([1390.00, 5000.00], [ 1.43624894E+01, 2.26076154E-02, -7.70500843E-06, 1.19329968E-09, -6.91126022E-14, -9.99915627E+03, -5.12512094E+01]))) species(name=u'C5H10-2', atoms='H:10 C:5', thermo=(NASA([300.00, 1385.00], [ 5.90528835E-01, 4.85275113E-02, -2.43231598E-05, 4.86096027E-09, -1.13099201E-13, -5.99777644E+03, 2.41816377E+01]), NASA([1385.00, 5000.00], [ 1.39425521E+01, 2.28734997E-02, -7.77800113E-06, 1.20284861E-09, -6.95972140E-14, -1.12165700E+04, -4.95379542E+01])), note=u'9/8/14') species(name=u'C5H81-3', atoms='H:8 C:5', thermo=(NASA([300.00, 1385.00], [ 1.54882436E+00, 4.15042709E-02, -2.14359890E-05, 4.71145517E-09, -2.42142508E-13, 9.05636062E+03, 1.95665910E+01]), NASA([1385.00, 5000.00], [ 1.29945372E+01, 1.92678312E-02, -6.58966712E-06, 1.02295969E-09, -5.93441369E-14, 4.59040047E+03, -4.35689825E+01])), note=u'9/8/14') species(name=u'C5H91-3', atoms='H:9 C:5', thermo=(NASA([300.00, 1390.00], [-4.68159636E-01, 5.13472600E-02, -3.05648794E-05, 8.82809744E-09, -9.61458255E-13, 1.23781446E+04, 2.83587835E+01]), NASA([1390.00, 5000.00], [ 1.39593933E+01, 2.09180210E-02, -7.14307074E-06, 1.10781333E-09, -6.42268160E-14, 7.02651017E+03, -5.03103610E+01])), note=u'9/8/14') species(name=u'C5H91-4', atoms='H:9 C:5', thermo=(NASA([300.00, 1387.00], [ 1.58797615E+00, 4.01577239E-02, -1.50062687E-05, -3.94608061E-10, 1.02064182E-12, 1.84683983E+04, 2.34273438E+01]), NASA([1387.00, 5000.00], [ 1.29229725E+01, 2.10931621E-02, -7.14227112E-06, 1.10137556E-09, -6.35983966E-14, 1.38192408E+04, -4.00293126E+01])), note=u'9/8/14') species(name=u'C5H91-5', atoms='H:9 C:5', thermo=(NASA([300.00, 1391.00], [ 2.07676634E-01, 4.96049077E-02, -3.00621602E-05, 9.19962077E-09, -1.13246061E-12, 2.01251866E+04, 2.85856261E+01]), NASA([1391.00, 5000.00], [ 1.37334869E+01, 2.07003006E-02, -7.06962737E-06, 1.09638953E-09, -6.35591113E-14, 1.51176253E+04, -4.50794850E+01])), note=u'9/8/14') species(name=u'C5H92-4', atoms='H:9 C:5', thermo=(NASA([300.00, 1384.00], [ 2.55028348E-01, 4.69860501E-02, -2.40447582E-05, 4.89006694E-09, -1.15557679E-13, 1.09775103E+04, 2.46226810E+01]), NASA([1384.00, 5000.00], [ 1.35637956E+01, 2.11621316E-02, -7.20826071E-06, 1.11611006E-09, -6.46370085E-14, 5.82258629E+03, -4.87323606E+01])), note=u'9/8/14') species(name=u'C5H92-5', atoms='H:9 C:5', thermo=(NASA([300.00, 1386.00], [ 9.96363945E-01, 4.49148898E-02, -2.30951498E-05, 5.01698735E-09, -2.38646470E-13, 1.87161506E+04, 2.45616052E+01]), NASA([1386.00, 5000.00], [ 1.32988753E+01, 2.09845923E-02, -7.14999241E-06, 1.10717347E-09, -6.41183619E-14, 1.39270369E+04, -4.32758927E+01])), note=u'9/8/14') species(name=u'C5H9O1-3', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1379.00], [ 2.49666166E+00, 5.20326105E-02, -3.09828268E-05, 9.02567482E-09, -1.04311127E-12, 1.54758549E+03, 1.70868328E+01]), NASA([1379.00, 5000.00], [ 1.78860333E+01, 2.04837367E-02, -7.16613461E-06, 1.12948597E-09, -6.62221468E-14, -4.33139568E+03, -6.72851315E+01])), note=u'9/8/14') species(name=u'C5H9O2-4', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1376.00], [ 3.38899911E+00, 4.71704753E-02, -2.40389823E-05, 4.99166621E-09, -2.03242522E-13, 1.15232772E+02, 1.25183625E+01]), NASA([1376.00, 5000.00], [ 1.73707371E+01, 2.09044827E-02, -7.30723872E-06, 1.15106814E-09, -6.74601377E-14, -5.48020434E+03, -6.50109045E+01])), note=u'9/8/14') species(name=u'BC5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1389.00], [ 6.04882839E-01, 4.96635256E-02, -2.66571142E-05, 6.47312078E-09, -4.84017883E-13, -8.06312207E+03, 2.23818263E+01]), NASA([1389.00, 5000.00], [ 1.40426423E+01, 2.27915348E-02, -7.74902598E-06, 1.19814522E-09, -6.93127003E-14, -1.32160483E+04, -5.14469569E+01])), note=u'9/8/14') species(name=u'CC5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1394.00], [-9.64397004E-01, 5.68482691E-02, -3.66324275E-05, 1.23008921E-08, -1.71392531E-12, -5.93502026E+03, 3.02998433E+01]), NASA([1394.00, 5000.00], [ 1.44242929E+01, 2.26454984E-02, -7.73646334E-06, 1.19999861E-09, -6.95711276E-14, -1.14981027E+04, -5.30391197E+01])), note=u'9/8/14') species(name=u'CC5H9-A', atoms='H:9 C:5', thermo=(NASA([300.00, 1393.00], [-6.78909715E-01, 5.37496002E-02, -3.61116825E-05, 1.28563411E-08, -1.92155723E-12, 1.87974429E+04, 3.12403382E+01]), NASA([1393.00, 5000.00], [ 1.38635892E+01, 2.06362872E-02, -7.05717373E-06, 1.09539676E-09, -6.35381849E-14, 1.36104251E+04, -4.72507189E+01]))) species(name=u'CC5H9-B', atoms='H:9 C:5', thermo=(NASA([300.00, 1392.00], [-6.91501860E-01, 5.09804846E-02, -2.96448293E-05, 8.28273022E-09, -8.57575066E-13, 1.07478467E+04, 2.76711552E+01]), NASA([1392.00, 5000.00], [ 1.35249511E+01, 2.14363755E-02, -7.35304116E-06, 1.14368637E-09, -6.64363518E-14, 5.41381916E+03, -5.00302394E+01])), note=u'9/8/14') species(name=u'AC5H9O-C', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1382.00], [ 2.04951318E+00, 5.36584877E-02, -3.35086710E-05, 1.06174235E-08, -1.39224338E-12, -3.85112518E+02, 1.91077262E+01]), NASA([1382.00, 5000.00], [ 1.76789601E+01, 2.05915073E-02, -7.18764438E-06, 1.13116483E-09, -6.62505034E-14, -6.25146818E+03, -6.62131721E+01]))) species(name=u'CC5H9O-B', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1377.00], [ 2.75614808E+00, 5.20514036E-02, -3.10966938E-05, 8.25895065E-09, -6.59917121E-13, -1.35162741E+03, 1.40990119E+01]), NASA([1377.00, 5000.00], [ 1.86974377E+01, 1.84542537E-02, -6.18682537E-06, 9.48850967E-10, -5.46203980E-14, -7.15897769E+03, -7.26540429E+01])), note=u'9/8/14') species(name=u'AC5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1392.00], [-5.39429136E-01, 5.44489715E-02, -3.32707895E-05, 1.03047694E-08, -1.28363329E-12, -6.53967251E+03, 2.90349986E+01]), NASA([1392.00, 5000.00], [ 1.41931279E+01, 2.26551019E-02, -7.70008627E-06, 1.19031326E-09, -6.88489604E-14, -1.19491010E+04, -5.10688681E+01]))) species(name=u'AC5H9-A2', atoms='H:9 C:5', thermo=(NASA([300.00, 1385.00], [-9.54047710E-01, 5.50153471E-02, -3.58307910E-05, 1.16444141E-08, -1.49086833E-12, 1.15959514E+04, 3.08476806E+01]), NASA([1385.00, 5000.00], [ 1.50019889E+01, 1.95965428E-02, -6.60205927E-06, 1.01535593E-09, -5.85454957E-14, 5.90081014E+03, -5.54528992E+01]))) species(name=u'AC5H9-C', atoms='H:9 C:5', thermo=(NASA([300.00, 1392.00], [-8.41372657E-01, 5.27157283E-02, -3.27334707E-05, 1.01974035E-08, -1.26084730E-12, 1.04321036E+04, 2.93316754E+01]), NASA([1392.00, 5000.00], [ 1.37918110E+01, 2.09644966E-02, -7.13793293E-06, 1.10480881E-09, -6.39628018E-14, 5.09555600E+03, -5.01391436E+01]))) species(name=u'AC5H9-D', atoms='H:9 C:5', thermo=(NASA([300.00, 1393.00], [-1.67398152E-01, 5.09876974E-02, -3.22615638E-05, 1.05911843E-08, -1.43705463E-12, 1.81792947E+04, 2.95710715E+01]), NASA([1393.00, 5000.00], [ 1.35607521E+01, 2.07514878E-02, -7.06608626E-06, 1.09362345E-09, -6.33083050E-14, 1.31896844E+04, -4.48718988E+01]))) species(name=u'B2E2M1OJ', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 2003.00], [ 5.64762692E+00, 3.43609862E-02, -5.60649548E-06, -5.19111402E-09, 1.73155461E-12, -6.65737793E+00, 3.13825267E+00]), NASA([2003.00, 5000.00], [ 1.35666458E+01, 2.56547934E-02, -9.37226256E-06, 1.52518398E-09, -9.15378763E-14, -3.58767067E+03, -4.27272791E+01]))) species(name=u'B13DE2M', atoms='H:8 C:5', thermo=(NASA([300.00, 1397.00], [-4.72170009E-01, 5.59413257E-02, -4.50458826E-05, 1.96181377E-08, -3.52009647E-12, 7.14960489E+03, 2.56276807E+01]), NASA([1397.00, 5000.00], [ 1.40757545E+01, 1.82375566E-02, -6.20747687E-06, 9.60350919E-10, -5.55741525E-14, 2.40033881E+03, -5.12988284E+01]))) species(name=u'B13DE2MJ', atoms='H:7 C:5', thermo=(NASA([300.00, 1393.00], [-8.98037227E-01, 5.65174321E-02, -4.76107829E-05, 2.09672106E-08, -3.73076319E-12, 2.52881763E+04, 2.74966602E+01]), NASA([1393.00, 5000.00], [ 1.48413344E+01, 1.52425753E-02, -5.13559858E-06, 7.89787260E-10, -4.55353492E-14, 2.02661570E+04, -5.54474955E+01]))) species(name=u'B12DE3M', atoms='H:8 C:5', thermo=(NASA([300.00, 1388.00], [ 1.27860173E+00, 4.54917474E-02, -2.82334169E-05, 8.98449372E-09, -1.17220042E-12, 1.31637341E+04, 1.87039373E+01]), NASA([1388.00, 5000.00], [ 1.37093177E+01, 1.85726726E-02, -6.33115904E-06, 9.80719059E-10, -5.68099894E-14, 8.59518752E+03, -4.88749621E+01])), note=u'11/12/12THERM') species(name=u'B2E3M1OJ', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 2003.00], [ 5.64762692E+00, 3.43609862E-02, -5.60649548E-06, -5.19111402E-09, 1.73155461E-12, -6.65737793E+00, 3.13825267E+00]), NASA([2003.00, 5000.00], [ 1.35666458E+01, 2.56547934E-02, -9.37226256E-06, 1.52518398E-09, -9.15378763E-14, -3.58767067E+03, -4.27272791E+01]))) species(name=u'TC4H8CHO', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1397.00], [-9.58078294E-01, 6.42003258E-02, -4.70776827E-05, 1.75737698E-08, -2.64896151E-12, -6.86582501E+03, 3.33781112E+01]), NASA([1397.00, 5000.00], [ 1.79663933E+01, 1.94207117E-02, -6.67409451E-06, 1.03969221E-09, -6.04702651E-14, -1.33368585E+04, -6.79819424E+01])), note=u'9/7/95THERM') species(name=u'O2C4H8CHO', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1395.00], [ 1.91847699E+00, 6.67245869E-02, -4.80871046E-05, 1.78588690E-08, -2.71163880E-12, -2.49837984E+04, 2.38577867E+01]), NASA([1395.00, 5000.00], [ 2.12629904E+01, 2.14072282E-02, -7.38342949E-06, 1.15281523E-09, -6.71508438E-14, -3.16854524E+04, -7.99828703E+01])), note=u'9/7/95THERM') species(name=u'O2HC4H8CO', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1394.00], [ 1.82607262E+00, 6.93466111E-02, -4.93125140E-05, 1.69848340E-08, -2.26117657E-12, -2.46578311E+04, 2.41167544E+01]), NASA([1394.00, 5000.00], [ 2.38219630E+01, 1.91411448E-02, -6.67919154E-06, 1.05127303E-09, -6.15876805E-14, -3.23093973E+04, -9.42580755E+01])), note=u'9/7/95THERM') species(name=u'PC4H8CHO-1O2', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1385.00], [-4.63291072E-01, 8.02504798E-02, -6.47236563E-05, 2.62037194E-08, -4.25127975E-12, -2.34955268E+04, 3.66761324E+01]), NASA([1385.00, 5000.00], [ 2.46719452E+01, 1.85504127E-02, -6.42209840E-06, 1.00647312E-09, -5.88171032E-14, -3.18555321E+04, -9.71440808E+01])), note=u'10/8/15') species(name=u'PC4H8CHO-2O2', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1404.00], [ 3.75698588E+00, 5.99220385E-02, -3.84711370E-05, 1.16653123E-08, -1.26664695E-12, -2.57207120E+04, 1.60217605E+01]), NASA([1404.00, 5000.00], [ 2.16725120E+01, 2.03883823E-02, -6.89025420E-06, 1.06159257E-09, -6.12789415E-14, -3.20581874E+04, -8.08233009E+01])), note=u'10/8/15') species(name=u'PC4H8CHO-3O2', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1404.00], [ 3.75698588E+00, 5.99220385E-02, -3.84711370E-05, 1.16653123E-08, -1.26664695E-12, -2.57207120E+04, 1.60217605E+01]), NASA([1404.00, 5000.00], [ 2.16725120E+01, 2.03883823E-02, -6.89025420E-06, 1.06159257E-09, -6.12789415E-14, -3.20581874E+04, -8.08233009E+01])), note=u'10/8/15') species(name=u'PC4H8CHO-4O2', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1385.00], [ 3.37850952E+00, 5.77659231E-02, -3.28975023E-05, 7.80995858E-09, -4.14571925E-13, -2.35309122E+04, 1.97380195E+01]), NASA([1385.00, 5000.00], [ 2.12856144E+01, 2.12771293E-02, -7.31814716E-06, 1.14082494E-09, -6.63900040E-14, -3.02079416E+04, -7.82029614E+01])), note=u'10/8/15') species(name=u'C4H7CHO-2', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1390.00], [ 3.69688874E-04, 5.71382743E-02, -4.15287925E-05, 1.58289787E-08, -2.49867087E-12, -1.87655817E+04, 2.75869712E+01]), NASA([1390.00, 5000.00], [ 1.62588601E+01, 1.87787531E-02, -6.45805165E-06, 1.00641261E-09, -5.85466414E-14, -2.44023233E+04, -5.96450353E+01])), note=u'10/8/15THERM') species(name=u'C4H7CHO-3', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1385.00], [ 4.14190085E-01, 5.12150376E-02, -3.06682310E-05, 8.72168876E-09, -9.15725235E-13, -1.51552520E+04, 2.81574532E+01]), NASA([1385.00, 5000.00], [ 1.55930799E+01, 1.96344789E-02, -6.81722246E-06, 1.06912344E-09, -6.24665079E-14, -2.08408048E+04, -5.47830431E+01])), note=u'10/8/15THERM') species(name=u'C4H7CHO-4', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 2020.00], [ 1.15814338E+00, 4.81746752E-02, -2.67363172E-05, 6.50396537E-09, -4.78416928E-13, -1.47390215E+04, 2.46792248E+01]), NASA([2020.00, 5000.00], [ 1.37156197E+01, 2.16425024E-02, -7.67112142E-06, 1.22483309E-09, -7.25906717E-14, -1.91110565E+04, -4.33806662E+01])), note=u'10/8/15THERM') species(name=u'NC3H7COCH3', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1387.00], [ 2.22465879E+00, 4.82791863E-02, -2.21019858E-05, 2.64029906E-09, 5.23720489E-13, -3.39379060E+04, 1.94495002E+01]), NASA([1387.00, 5000.00], [ 1.59632618E+01, 2.26394805E-02, -7.56430418E-06, 1.15632032E-09, -6.63757297E-14, -3.92822369E+04, -5.65033421E+01])), note=u'10/6/15THERM') species(name=u'C2H5COC2H5', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1421.00], [ 3.04335984E+00, 4.24811577E-02, -1.12087588E-05, -5.05051822E-09, 2.35367193E-12, -3.40615638E+04, 1.48305047E+01]), NASA([1421.00, 5000.00], [ 1.65155931E+01, 2.18966306E-02, -7.26184066E-06, 1.10537530E-09, -6.32910022E-14, -3.96722497E+04, -6.11243728E+01])), note=u'10/6/15THERM') species(name=u'NC3H7COCH2', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1393.00], [ 2.14964962E+00, 5.09715972E-02, -2.97744827E-05, 7.64275255E-09, -5.47753503E-13, -1.19838512E+04, 1.91969246E+01]), NASA([1393.00, 5000.00], [ 1.72611127E+01, 1.91828746E-02, -6.41680319E-06, 9.82027213E-10, -5.64270287E-14, -1.74829806E+04, -6.30397964E+01])), note=u'10/6/15THERM') species(name=u'CH3CH2CHCOCH3', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1428.00], [ 3.62180151E+00, 3.78869197E-02, -9.52099354E-06, -4.70140858E-09, 2.11456934E-12, -1.46643385E+04, 1.63246571E+01]), NASA([1428.00, 5000.00], [ 1.53040392E+01, 2.03924168E-02, -6.74389287E-06, 1.02444156E-09, -5.85693457E-14, -1.95765010E+04, -4.96835091E+01])), note=u'10/6/15') species(name=u'CH3CHCH2COCH3', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1313.00], [ 3.82775077E+00, 3.59153332E-02, -6.78571299E-06, -6.24819689E-09, 2.43917244E-12, -1.08496104E+04, 1.55399306E+01]), NASA([1313.00, 5000.00], [ 1.45647685E+01, 2.10276788E-02, -6.95711397E-06, 1.05654321E-09, -6.03737583E-14, -1.54618001E+04, -4.55117654E+01])), note=u'10/6/15') species(name=u'CH2CH2CH2COCH3', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 2010.00], [ 2.03928898E+00, 4.76715898E-02, -2.60373643E-05, 6.44110554E-09, -5.11322699E-13, -9.14243040E+03, 2.25010591E+01]), NASA([2010.00, 5000.00], [ 1.36121876E+01, 2.29083157E-02, -7.89568575E-06, 1.23743112E-09, -7.24018569E-14, -1.31339181E+04, -4.00994585E+01])), note=u'10/6/15') species(name=u'CH2CH2COC2H5', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1418.00], [ 3.36988365E+00, 3.93333507E-02, -1.08692381E-05, -4.28049004E-09, 2.08635748E-12, -9.33794632E+03, 1.62475992E+01]), NASA([1418.00, 5000.00], [ 1.58030158E+01, 2.00450814E-02, -6.64102020E-06, 1.01015297E-09, -5.78091691E-14, -1.44839773E+04, -5.37408145E+01])), note=u'10/6/15') species(name=u'CH3CHCOC2H5', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1426.00], [ 4.26150430E+00, 3.32446421E-02, -1.19632509E-06, -1.01813061E-08, 3.34232716E-12, -1.47673892E+04, 1.31662371E+01]), NASA([1426.00, 5000.00], [ 1.52590939E+01, 2.06874083E-02, -6.90185396E-06, 1.05491074E-09, -6.05775562E-14, -1.97701234E+04, -5.03404450E+01])), note=u'10/6/15') species(name=u'NC52ONEO2-3', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1389.00], [ 3.67212944E-01, 7.61782682E-02, -6.13904833E-05, 2.51922695E-08, -4.15673555E-12, -2.73490750E+04, 3.28428407E+01]), NASA([1389.00, 5000.00], [ 2.32384890E+01, 1.91383699E-02, -6.48795686E-06, 1.00265179E-09, -5.80286197E-14, -3.48643643E+04, -8.86014914E+01])), note=u'10/8/15') species(name=u'NC52ONEO2-4', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1419.00], [ 4.46745059E+00, 5.62677767E-02, -3.55388942E-05, 1.07130185E-08, -1.15039744E-12, -2.95536320E+04, 1.27650471E+01]), NASA([1419.00, 5000.00], [ 2.05185681E+01, 2.04863743E-02, -6.73858014E-06, 1.01931995E-09, -5.80865415E-14, -3.51672453E+04, -7.38258122E+01])), note=u'10/8/15') species(name=u'NC52ONEO2-5', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1388.00], [ 4.08984713E+00, 5.40452788E-02, -2.97970958E-05, 6.76825508E-09, -2.84375003E-13, -2.73624576E+04, 1.64944454E+01]), NASA([1388.00, 5000.00], [ 2.00576970E+01, 2.15456046E-02, -7.24499615E-06, 1.11255956E-09, -6.40750213E-14, -3.33006712E+04, -7.08203167E+01])), note=u'10/8/15') species(name=u'NC53ONEO2-1', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1472.00], [ 4.51723400E+00, 4.63561824E-02, -1.26143575E-05, -5.62683827E-09, 2.63012314E-12, -2.73321757E+04, 1.51181731E+01]), NASA([1472.00, 5000.00], [ 2.08297563E+01, 2.14528808E-02, -7.34744816E-06, 1.14331164E-09, -6.64861408E-14, -3.41829302E+04, -7.69526850E+01])), note=u'10/8/15') species(name=u'NC53ONEO2-2', atoms='H:9 C:5 O:3', thermo=(NASA([300.00, 1386.00], [ 1.18594239E+00, 7.06410637E-02, -5.13727958E-05, 1.83400895E-08, -2.55856018E-12, -2.74781465E+04, 2.88673640E+01]), NASA([1386.00, 5000.00], [ 2.33146573E+01, 1.91100357E-02, -6.48744531E-06, 1.00363367E-09, -5.81318155E-14, -3.50527575E+04, -8.98266438E+01])), note=u'10/8/15') species(name=u'NC52ONE-3', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1388.00], [ 8.18407003E-01, 5.17195551E-02, -3.47852250E-05, 1.26179448E-08, -1.96289033E-12, -2.15095891E+04, 2.44001463E+01]), NASA([1388.00, 5000.00], [ 1.48312595E+01, 2.01259287E-02, -6.94970483E-06, 1.08573546E-09, -6.32625551E-14, -2.65938915E+04, -5.14361841E+01])), note=u'10/8/15THERM') species(name=u'NC52ONE-4', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1395.00], [ 2.46588134E-01, 5.27913864E-02, -3.58755256E-05, 1.29117478E-08, -1.94285390E-12, -1.75679347E+04, 2.93219925E+01]), NASA([1395.00, 5000.00], [ 1.45047399E+01, 1.99954720E-02, -6.81519480E-06, 1.05547414E-09, -6.11274397E-14, -2.26071842E+04, -4.74948237E+01])), note=u'10/8/15THERM') species(name=u'NC53ONE-1', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1388.00], [ 1.06845510E+00, 4.97050279E-02, -2.97718118E-05, 8.51066096E-09, -8.95411427E-13, -2.02580056E+04, 2.34730078E+01]), NASA([1388.00, 5000.00], [ 1.54699471E+01, 1.94419026E-02, -6.68487150E-06, 1.04158457E-09, -6.05841804E-14, -2.56037925E+04, -5.50815753E+01])), note=u'10/8/15THERM') species(name=u'NC5H11OH', atoms='H:12 C:5 O:1', thermo=(NASA([300.00, 1399.00], [-7.40082992E-01, 6.83880275E-02, -4.47177434E-05, 1.49115071E-08, -1.99981896E-12, -3.82501077E+04, 3.41515985E+01]), NASA([1399.00, 5000.00], [ 1.81326422E+01, 2.58734469E-02, -8.76147510E-06, 1.35108218E-09, -7.80169568E-14, -4.49393846E+04, -6.77258765E+01])), note=u'10/7/15THERM') species(name=u'C5H10OH11', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1394.00], [ 4.26049537E-01, 6.31258286E-02, -4.15122762E-05, 1.38895665E-08, -1.86732010E-12, -1.67596661E+04, 2.92144309E+01]), NASA([1394.00, 5000.00], [ 1.80953018E+01, 2.33361161E-02, -7.88463541E-06, 1.21428332E-09, -7.00616136E-14, -2.30206675E+04, -6.61675776E+01])), note=u'10/7/15THERM') species(name=u'C5H10OH12', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1394.00], [ 1.84753679E+00, 5.73086840E-02, -3.47271444E-05, 1.06516140E-08, -1.30777652E-12, -1.47995754E+04, 2.40150308E+01]), NASA([1394.00, 5000.00], [ 1.71780951E+01, 2.42601001E-02, -8.22986526E-06, 1.27049816E-09, -7.34155598E-14, -2.04290445E+04, -5.93472290E+01])), note=u'10/7/15THERM') species(name=u'C5H10OH13', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1402.00], [ 5.41167710E-01, 5.66862244E-02, -2.94678472E-05, 5.84904634E-09, -3.31866473E-14, -1.50943752E+04, 3.18827466E+01]), NASA([1402.00, 5000.00], [ 1.68143234E+01, 2.44876194E-02, -8.29372543E-06, 1.27921101E-09, -7.38804613E-14, -2.12567818E+04, -5.74573295E+01])), note=u'10/7/15THERM') species(name=u'C5H10OH14', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1402.00], [ 5.41167710E-01, 5.66862244E-02, -2.94678472E-05, 5.84904634E-09, -3.31866473E-14, -1.50943752E+04, 3.18827466E+01]), NASA([1402.00, 5000.00], [ 1.68143234E+01, 2.44876194E-02, -8.29372543E-06, 1.27921101E-09, -7.38804613E-14, -2.12567818E+04, -5.74573295E+01])), note=u'10/7/15THERM') species(name=u'C5H10OH15', atoms='H:11 C:5 O:1', thermo=(NASA([300.00, 1400.00], [-3.94307021E-01, 6.50012333E-02, -4.38043364E-05, 1.52539819E-08, -2.16516288E-12, -1.35258816E+04, 3.48138101E+01]), NASA([1400.00, 5000.00], [ 1.74868543E+01, 2.39842944E-02, -8.13298324E-06, 1.25529418E-09, -7.25301446E-14, -1.97969015E+04, -6.14612340E+01])), note=u'10/7/15THERM') species(name=u'C5H10OH-1O2', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1396.00], [ 1.87266560E+00, 7.35120790E-02, -5.19769726E-05, 1.89528387E-08, -2.82611232E-12, -3.61605500E+04, 2.39948500E+01]), NASA([1396.00, 5000.00], [ 2.29458771E+01, 2.45179524E-02, -8.42764796E-06, 1.31282727E-09, -7.63477543E-14, -4.34982351E+04, -8.92569973E+01])), note=u'10/8/15') species(name=u'C5H10OH-2O2', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1406.00], [ 1.54218231E+00, 7.57844091E-02, -5.63028041E-05, 2.16374600E-08, -3.37143496E-12, -3.38651232E+04, 2.73478003E+01]), NASA([1406.00, 5000.00], [ 2.28162462E+01, 2.40750309E-02, -8.15387271E-06, 1.25759554E-09, -7.26292545E-14, -4.09893865E+04, -8.60865796E+01])), note=u'10/8/15') species(name=u'C5H10OH-3O2', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1406.00], [ 1.54218231E+00, 7.57844091E-02, -5.63028041E-05, 2.16374600E-08, -3.37143496E-12, -3.38651232E+04, 2.73478003E+01]), NASA([1406.00, 5000.00], [ 2.28162462E+01, 2.40750309E-02, -8.15387271E-06, 1.25759554E-09, -7.26292545E-14, -4.09893865E+04, -8.60865796E+01])), note=u'10/8/15') species(name=u'C5H10OH-4O2', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1406.00], [ 1.54218231E+00, 7.57844091E-02, -5.63028041E-05, 2.16374600E-08, -3.37143496E-12, -3.38651232E+04, 2.73478003E+01]), NASA([1406.00, 5000.00], [ 2.28162462E+01, 2.40750309E-02, -8.15387271E-06, 1.25759554E-09, -7.26292545E-14, -4.09893865E+04, -8.60865796E+01])), note=u'10/8/15') species(name=u'C5H10OH-5O2', atoms='H:11 C:5 O:3', thermo=(NASA([300.00, 1397.00], [ 1.13788816E+00, 7.41287041E-02, -5.25165329E-05, 1.92381362E-08, -2.87963457E-12, -3.16767835E+04, 3.11292521E+01]), NASA([1397.00, 5000.00], [ 2.21449702E+01, 2.49621926E-02, -8.52928879E-06, 1.32336610E-09, -7.67473293E-14, -3.89467600E+04, -8.16310639E+01])), note=u'10/8/15') species(name=u'C5H9OH1-1', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1401.00], [-7.52968139E-01, 6.84304063E-02, -5.40649298E-05, 2.26640783E-08, -3.88274568E-12, -2.60259987E+04, 3.10300945E+01]), NASA([1401.00, 5000.00], [ 1.75799784E+01, 2.15510873E-02, -7.24423039E-06, 1.11154167E-09, -6.39602647E-14, -3.19843372E+04, -6.59853552E+01])), note=u'10/8/15') species(name=u'C5H9OH1-2', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1375.00], [ 1.71304900E+00, 5.05617859E-02, -2.46539338E-05, 4.87081503E-09, -1.89220960E-13, -2.39589376E+04, 2.31277850E+01]), NASA([1375.00, 5000.00], [ 1.62865282E+01, 2.40392163E-02, -8.40885938E-06, 1.32515728E-09, -7.76837502E-14, -2.99434873E+04, -5.80985901E+01])), note=u'10/8/15') species(name=u'C5H9OH1-3', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1391.00], [ 1.88732713E-01, 5.71777712E-02, -3.44214841E-05, 9.99837019E-09, -1.07315871E-12, -2.43560647E+04, 2.99036243E+01]), NASA([1391.00, 5000.00], [ 1.62749224E+01, 2.27984390E-02, -7.70751766E-06, 1.18747528E-09, -6.85336287E-14, -3.02380128E+04, -5.75828357E+01])), note=u'10/8/15') species(name=u'C5H9OH1-4', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1396.00], [-5.42247537E-01, 6.16234351E-02, -4.10470356E-05, 1.39787947E-08, -1.92326047E-12, -2.29560111E+04, 3.36582311E+01]), NASA([1396.00, 5000.00], [ 1.66790471E+01, 2.25496587E-02, -7.64069183E-06, 1.17887585E-09, -6.81025445E-14, -2.90316501E+04, -5.92057123E+01])), note=u'10/8/15') species(name=u'NC6H14', atoms='H:14 C:6', thermo=(NASA([300.00, 1394.00], [-6.06787842E-01, 7.23956364E-02, -4.33845424E-05, 1.28945357E-08, -1.49361322E-12, -2.28192378E+04, 3.07154747E+01]), NASA([1394.00, 5000.00], [ 1.91649837E+01, 3.02733796E-02, -1.03172746E-05, 1.59774518E-09, -9.25291178E-14, -3.01230801E+04, -7.69633109E+01]))) species(name=u'C6H13-1', atoms='H:13 C:6', thermo=(NASA([300.00, 1395.00], [-2.12213030E-01, 6.87756030E-02, -4.21067325E-05, 1.30061090E-08, -1.60770046E-12, 1.89801840E+03, 3.18494469E+01]), NASA([1395.00, 5000.00], [ 1.85287088E+01, 2.83718554E-02, -9.68391797E-06, 1.50116241E-09, -8.69954114E-14, -4.98606882E+03, -7.00604665E+01]))) species(name=u'C6H13-2', atoms='H:13 C:6', thermo=(NASA([300.00, 1396.00], [ 6.20068248E-01, 6.16195063E-02, -2.96980348E-05, 4.69998266E-09, 3.13755723E-13, 3.23741699E+02, 2.92321681E+01]), NASA([1396.00, 5000.00], [ 1.80640936E+01, 2.85111833E-02, -9.67861302E-06, 1.49502045E-09, -8.64303710E-14, -6.45433301E+03, -6.70878929E+01]))) species(name=u'C6H13-3', atoms='H:13 C:6', thermo=(NASA([300.00, 1396.00], [ 6.20068248E-01, 6.16195063E-02, -2.96980348E-05, 4.69998266E-09, 3.13755723E-13, 3.23741699E+02, 2.92321681E+01]), NASA([1396.00, 5000.00], [ 1.80640936E+01, 2.85111833E-02, -9.67861302E-06, 1.49502045E-09, -8.64303710E-14, -6.45433301E+03, -6.70878929E+01]))) species(name=u'C6H13OOH-1', atoms='H:14 C:6 O:2', thermo=(NASA([300.00, 1393.00], [ 3.76304221E-01, 8.42019657E-02, -5.55911124E-05, 1.86319290E-08, -2.52819359E-12, -3.29059850E+04, 3.21031523E+01]), NASA([1393.00, 5000.00], [ 2.45163599E+01, 3.04358125E-02, -1.04768961E-05, 1.63358168E-09, -9.50618695E-14, -4.15677013E+04, -9.85011918E+01]))) species(name=u'C6H13OOH-2', atoms='H:14 C:6 O:2', thermo=(NASA([300.00, 1401.00], [ 7.33867061E-01, 8.64149041E-02, -6.11174825E-05, 2.24268392E-08, -3.36429856E-12, -3.50923807E+04, 2.84824773E+01]), NASA([1401.00, 5000.00], [ 2.48832119E+01, 2.96512073E-02, -1.01015279E-05, 1.56407586E-09, -9.05729002E-14, -4.34204125E+04, -1.01048943E+02]))) species(name=u'C6H13OOH-3', atoms='H:14 C:6 O:2', thermo=(NASA([300.00, 1401.00], [ 7.33867061E-01, 8.64149041E-02, -6.11174825E-05, 2.24268392E-08, -3.36429856E-12, -3.50923807E+04, 2.84824773E+01]), NASA([1401.00, 5000.00], [ 2.48832119E+01, 2.96512073E-02, -1.01015279E-05, 1.56407586E-09, -9.05729002E-14, -4.34204125E+04, -1.01048943E+02]))) species(name=u'C6H13O2-1', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1392.00], [ 1.05761492E+00, 7.89345805E-02, -5.23116185E-05, 1.79548180E-08, -2.54740591E-12, -1.62091180E+04, 2.94104766E+01]), NASA([1392.00, 5000.00], [ 2.31785440E+01, 2.94255210E-02, -1.01218190E-05, 1.57735564E-09, -9.17519123E-14, -2.41616714E+04, -9.02503944E+01]))) species(name=u'C6H13O2-2', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1399.00], [ 1.59315499E+00, 8.03858598E-02, -5.68690473E-05, 2.12270568E-08, -3.27992517E-12, -1.84223008E+04, 2.49641944E+01]), NASA([1399.00, 5000.00], [ 2.34641557E+01, 2.87030846E-02, -9.76607754E-06, 1.51070014E-09, -8.74195382E-14, -2.59745219E+04, -9.23115240E+01]))) species(name=u'C6H13O2-3', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1399.00], [ 1.59315499E+00, 8.03858598E-02, -5.68690473E-05, 2.12270568E-08, -3.27992517E-12, -1.84223008E+04, 2.49641944E+01]), NASA([1399.00, 5000.00], [ 2.34641557E+01, 2.87030846E-02, -9.76607754E-06, 1.51070014E-09, -8.74195382E-14, -2.59745219E+04, -9.23115240E+01]))) species(name=u'C6H13O-1', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1396.00], [ 1.37476919E+00, 7.09707741E-02, -4.11061030E-05, 1.06839948E-08, -8.50881624E-13, -1.49531106E+04, 2.52025044E+01]), NASA([1396.00, 5000.00], [ 2.20928922E+01, 2.79119481E-02, -9.53349733E-06, 1.47885354E-09, -8.57536878E-14, -2.26216369E+04, -8.78582845E+01]))) species(name=u'C6H13O-2', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1405.00], [ 1.53124348E+00, 7.23874176E-02, -4.54632890E-05, 1.39938106E-08, -1.63272186E-12, -1.70585882E+04, 2.30983559E+01]), NASA([1405.00, 5000.00], [ 2.18292052E+01, 2.77008387E-02, -9.36457645E-06, 1.44248495E-09, -8.32314882E-14, -2.43135941E+04, -8.67680797E+01]))) species(name=u'C6H13O-3', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1405.00], [ 1.53124348E+00, 7.23874176E-02, -4.54632890E-05, 1.39938106E-08, -1.63272186E-12, -1.70585882E+04, 2.30983559E+01]), NASA([1405.00, 5000.00], [ 2.18292052E+01, 2.77008387E-02, -9.36457645E-06, 1.44248495E-09, -8.32314882E-14, -2.43135941E+04, -8.67680797E+01]))) species(name=u'C6H12OOH1-2', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1392.00], [ 2.35234877E+00, 7.42464378E-02, -4.64307066E-05, 1.44953455E-08, -1.79518968E-12, -9.79913038E+03, 2.49856776E+01]), NASA([1392.00, 5000.00], [ 2.33958970E+01, 2.87500915E-02, -9.87479228E-06, 1.53738184E-09, -8.93686071E-14, -1.75002122E+04, -8.93745541E+01]))) species(name=u'C6H12OOH1-3', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1396.00], [ 1.92496561E+00, 7.24529009E-02, -4.20779710E-05, 1.11647255E-08, -9.59696372E-13, -9.81550072E+03, 2.83886795E+01]), NASA([1396.00, 5000.00], [ 2.27895146E+01, 2.89701974E-02, -9.88728294E-06, 1.53286753E-09, -8.88486536E-14, -1.75428625E+04, -8.54563755E+01]))) species(name=u'C6H12OOH1-4', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1396.00], [ 1.92496561E+00, 7.24529009E-02, -4.20779710E-05, 1.11647255E-08, -9.59696372E-13, -9.81550072E+03, 2.83886795E+01]), NASA([1396.00, 5000.00], [ 2.27895146E+01, 2.89701974E-02, -9.88728294E-06, 1.53286753E-09, -8.88486536E-14, -1.75428625E+04, -8.54563755E+01]))) species(name=u'C6H12OOH1-5', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1396.00], [ 1.92496561E+00, 7.24529009E-02, -4.20779710E-05, 1.11647255E-08, -9.59696372E-13, -9.81550072E+03, 2.83886795E+01]), NASA([1396.00, 5000.00], [ 2.27895146E+01, 2.89701974E-02, -9.88728294E-06, 1.53286753E-09, -8.88486536E-14, -1.75428625E+04, -8.54563755E+01]))) species(name=u'C6H12OOH2-1', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1401.00], [ 1.63351733E+00, 8.14796740E-02, -5.79995011E-05, 2.13418964E-08, -3.19994195E-12, -1.05064447E+04, 2.64803283E+01]), NASA([1401.00, 5000.00], [ 2.45762848E+01, 2.74155943E-02, -9.34192750E-06, 1.44672243E-09, -8.37892149E-14, -1.83935404E+04, -9.65123105E+01]))) species(name=u'C6H12OOH2-3', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1400.00], [ 2.72663117E+00, 7.64651999E-02, -5.21833045E-05, 1.85187539E-08, -2.69369864E-12, -1.19891933E+04, 2.12761646E+01]), NASA([1400.00, 5000.00], [ 2.36864065E+01, 2.80115990E-02, -9.51112192E-06, 1.46925773E-09, -8.49419123E-14, -1.93109406E+04, -9.14557581E+01]))) species(name=u'C6H12OOH2-4', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1408.00], [ 2.26007590E+00, 7.48358213E-02, -4.80375241E-05, 1.52775741E-08, -1.87091068E-12, -1.19995231E+04, 2.48618430E+01]), NASA([1408.00, 5000.00], [ 2.31606108E+01, 2.80956105E-02, -9.46369942E-06, 1.45419355E-09, -8.37638675E-14, -1.93834354E+04, -8.79850394E+01]))) species(name=u'C6H12OOH2-5', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1408.00], [ 2.26007590E+00, 7.48358213E-02, -4.80375241E-05, 1.52775741E-08, -1.87091068E-12, -1.19995231E+04, 2.48618430E+01]), NASA([1408.00, 5000.00], [ 2.31606108E+01, 2.80956105E-02, -9.46369942E-06, 1.45419355E-09, -8.37638675E-14, -1.93834354E+04, -8.79850394E+01]))) species(name=u'C6H12OOH2-6', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1402.00], [ 1.09455724E+00, 8.29967617E-02, -6.01254476E-05, 2.26497954E-08, -3.48706819E-12, -1.03716865E+04, 2.90715700E+01]), NASA([1402.00, 5000.00], [ 2.43039070E+01, 2.76074809E-02, -9.39913372E-06, 1.45469578E-09, -8.42141472E-14, -1.82854496E+04, -9.51106853E+01]))) species(name=u'C6H12OOH3-1', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1402.00], [ 1.09455724E+00, 8.29967617E-02, -6.01254476E-05, 2.26497954E-08, -3.48706819E-12, -1.03716865E+04, 2.90715700E+01]), NASA([1402.00, 5000.00], [ 2.43039070E+01, 2.76074809E-02, -9.39913372E-06, 1.45469578E-09, -8.42141472E-14, -1.82854496E+04, -9.51106853E+01]))) species(name=u'C6H12OOH3-2', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1400.00], [ 2.72663117E+00, 7.64651999E-02, -5.21833045E-05, 1.85187539E-08, -2.69369864E-12, -1.19891933E+04, 2.12761646E+01]), NASA([1400.00, 5000.00], [ 2.36864065E+01, 2.80115990E-02, -9.51112192E-06, 1.46925773E-09, -8.49419123E-14, -1.93109406E+04, -9.14557581E+01]))) species(name=u'C6H12OOH3-4', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1400.00], [ 2.72663117E+00, 7.64651999E-02, -5.21833045E-05, 1.85187539E-08, -2.69369864E-12, -1.19891933E+04, 2.12761646E+01]), NASA([1400.00, 5000.00], [ 2.36864065E+01, 2.80115990E-02, -9.51112192E-06, 1.46925773E-09, -8.49419123E-14, -1.93109406E+04, -9.14557581E+01]))) species(name=u'C6H12OOH3-5', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1408.00], [ 2.26007590E+00, 7.48358213E-02, -4.80375241E-05, 1.52775741E-08, -1.87091068E-12, -1.19995231E+04, 2.48618430E+01]), NASA([1408.00, 5000.00], [ 2.31606108E+01, 2.80956105E-02, -9.46369942E-06, 1.45419355E-09, -8.37638675E-14, -1.93834354E+04, -8.79850394E+01]))) species(name=u'C6H12OOH3-6', atoms='H:13 C:6 O:2', thermo=(NASA([300.00, 1402.00], [ 1.09455724E+00, 8.29967617E-02, -6.01254476E-05, 2.26497954E-08, -3.48706819E-12, -1.03716865E+04, 2.90715700E+01]), NASA([1402.00, 5000.00], [ 2.43039070E+01, 2.76074809E-02, -9.39913372E-06, 1.45469578E-09, -8.42141472E-14, -1.82854496E+04, -9.51106853E+01]))) species(name=u'C6H12O1-2', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1418.00], [-5.27479473E+00, 9.15832630E-02, -7.09194990E-05, 2.79461610E-08, -4.39482049E-12, -2.05857903E+04, 5.34224762E+01]), NASA([1418.00, 5000.00], [ 2.09805167E+01, 2.61456832E-02, -8.79805046E-06, 1.35121022E-09, -7.78107305E-14, -2.91366825E+04, -8.58639749E+01]))) species(name=u'C6H12O1-3', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1412.00], [-8.93042069E+00, 1.02982605E-01, -8.53638224E-05, 3.63896486E-08, -6.21235185E-12, -2.07664357E+04, 7.01497676E+01]), NASA([1412.00, 5000.00], [ 1.99712630E+01, 2.75739130E-02, -9.32003684E-06, 1.43550676E-09, -8.28258579E-14, -2.99062932E+04, -8.20867887E+01]))) species(name=u'C6H12O1-4', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1451.00], [-8.12435380E+00, 9.70640114E-02, -7.69405734E-05, 3.10474493E-08, -4.95396033E-12, -3.08886808E+04, 6.59704356E+01]), NASA([1451.00, 5000.00], [ 1.87967925E+01, 2.75535527E-02, -9.00773471E-06, 1.35601108E-09, -7.69845934E-14, -3.93246166E+04, -7.58383918E+01]))) species(name=u'C6H12O1-5', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1411.00], [-1.13294962E+01, 1.08590522E-01, -8.83887484E-05, 3.67290337E-08, -6.10865223E-12, -3.24988594E+04, 7.65557826E+01]), NASA([1411.00, 5000.00], [ 1.99284959E+01, 2.86967410E-02, -9.76084126E-06, 1.50996782E-09, -8.73930262E-14, -4.25348728E+04, -8.86574195E+01]))) species(name=u'C6H12O2-3', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1425.00], [-5.25994961E+00, 9.41384839E-02, -7.60798059E-05, 3.12814710E-08, -5.11045005E-12, -2.26926336E+04, 5.18211467E+01]), NASA([1425.00, 5000.00], [ 2.14267419E+01, 2.53570884E-02, -8.43894210E-06, 1.28635266E-09, -7.36861092E-14, -3.11276934E+04, -8.88992853E+01]))) species(name=u'C6H12O2-4', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1417.00], [-8.71729383E+00, 1.04644598E-01, -8.94323784E-05, 3.91535754E-08, -6.81619305E-12, -2.29012647E+04, 6.76413269E+01]), NASA([1417.00, 5000.00], [ 2.02636052E+01, 2.68979324E-02, -8.99457950E-06, 1.37527090E-09, -7.89420963E-14, -3.18212913E+04, -8.42025816E+01]))) species(name=u'C6H12O2-5', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1418.00], [-1.07496328E+01, 1.08968762E-01, -9.26948775E-05, 4.02824223E-08, -6.95618656E-12, -3.25413826E+04, 7.63557140E+01]), NASA([1418.00, 5000.00], [ 1.96691261E+01, 2.77995312E-02, -9.30042882E-06, 1.42255648E-09, -8.16795227E-14, -4.19335698E+04, -8.31528662E+01]))) species(name=u'C6H12O3-4', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1425.00], [-5.25994961E+00, 9.41384839E-02, -7.60798059E-05, 3.12814710E-08, -5.11045005E-12, -2.26926336E+04, 5.11316651E+01]), NASA([1425.00, 5000.00], [ 2.14267419E+01, 2.53570884E-02, -8.43894210E-06, 1.28635266E-09, -7.36861092E-14, -3.11276934E+04, -8.95887669E+01]))) species(name=u'C6H12OOH1-2O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH1-3O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH1-4O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH1-5O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH2-1O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH2-3O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.53306668E+00, 9.21554288E-02, -6.98231363E-05, 2.75462625E-08, -4.42827896E-12, -3.05121822E+04, 2.41208096E+01]), NASA([1403.00, 5000.00], [ 2.83590321E+01, 2.87735842E-02, -9.78879765E-06, 1.51428335E-09, -8.76360651E-14, -3.91336282E+04, -1.13425601E+02]))) species(name=u'C6H12OOH2-4O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.53306668E+00, 9.21554288E-02, -6.98231363E-05, 2.75462625E-08, -4.42827896E-12, -3.05121822E+04, 2.41208096E+01]), NASA([1403.00, 5000.00], [ 2.83590321E+01, 2.87735842E-02, -9.78879765E-06, 1.51428335E-09, -8.76360651E-14, -3.91336282E+04, -1.13425601E+02]))) species(name=u'C6H12OOH2-5O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.53306668E+00, 9.21554288E-02, -6.98231363E-05, 2.75462625E-08, -4.42827896E-12, -3.05121822E+04, 2.41208096E+01]), NASA([1403.00, 5000.00], [ 2.83590321E+01, 2.87735842E-02, -9.78879765E-06, 1.51428335E-09, -8.76360651E-14, -3.91336282E+04, -1.13425601E+02]))) species(name=u'C6H12OOH2-6O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH3-1O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H12OOH3-2O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.53306668E+00, 9.21554288E-02, -6.98231363E-05, 2.75462625E-08, -4.42827896E-12, -3.05121822E+04, 2.41208096E+01]), NASA([1403.00, 5000.00], [ 2.83590321E+01, 2.87735842E-02, -9.78879765E-06, 1.51428335E-09, -8.76360651E-14, -3.91336282E+04, -1.13425601E+02]))) species(name=u'C6H12OOH3-4O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.53306668E+00, 9.21554288E-02, -6.98231363E-05, 2.75462625E-08, -4.42827896E-12, -3.05121822E+04, 2.41208096E+01]), NASA([1403.00, 5000.00], [ 2.83590321E+01, 2.87735842E-02, -9.78879765E-06, 1.51428335E-09, -8.76360651E-14, -3.91336282E+04, -1.13425601E+02]))) species(name=u'C6H12OOH3-5O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.53306668E+00, 9.21554288E-02, -6.98231363E-05, 2.75462625E-08, -4.42827896E-12, -3.05121822E+04, 2.41208096E+01]), NASA([1403.00, 5000.00], [ 2.83590321E+01, 2.87735842E-02, -9.78879765E-06, 1.51428335E-09, -8.76360651E-14, -3.91336282E+04, -1.13425601E+02]))) species(name=u'C6H12OOH3-6O2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.62680845E+00, 8.94856642E-02, -5.98279275E-05, 1.91011928E-08, -2.28528990E-12, -2.84709479E+04, 2.51462108E+01]), NASA([1394.00, 5000.00], [ 3.04683025E+01, 2.77522708E-02, -9.61137583E-06, 1.50516303E-09, -8.78680262E-14, -3.83461529E+04, -1.25345284E+02]))) species(name=u'C6H11-1D3OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1393.00], [-2.31977696E+00, 9.52241599E-02, -7.73053497E-05, 3.20512066E-08, -5.34750057E-12, -1.76191545E+04, 4.22269905E+01]), NASA([1393.00, 5000.00], [ 2.59035094E+01, 2.42696112E-02, -8.29035467E-06, 1.28689728E-09, -7.46830616E-14, -2.68476823E+04, -1.07452182E+02]))) species(name=u'C6H11-1D4OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1401.00], [ 1.13416759E+00, 7.94193160E-02, -5.85260848E-05, 2.26979408E-08, -3.62009744E-12, -1.98209376E+04, 2.69474429E+01]), NASA([1401.00, 5000.00], [ 2.29270511E+01, 2.66225664E-02, -9.05133554E-06, 1.39947254E-09, -8.09578355E-14, -2.71948840E+04, -8.94129595E+01]))) species(name=u'C6H11-1D5OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1401.00], [ 1.13416759E+00, 7.94193160E-02, -5.85260848E-05, 2.26979408E-08, -3.62009744E-12, -1.98209376E+04, 2.69474429E+01]), NASA([1401.00, 5000.00], [ 2.29270511E+01, 2.66225664E-02, -9.05133554E-06, 1.39947254E-09, -8.09578355E-14, -2.71948840E+04, -8.94129595E+01]))) species(name=u'C6H11-1D6OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1393.00], [ 6.48701799E-01, 7.76335542E-02, -5.34143826E-05, 1.90936716E-08, -2.82021629E-12, -1.76120903E+04, 3.11812799E+01]), NASA([1393.00, 5000.00], [ 2.26383519E+01, 2.73757543E-02, -9.42397309E-06, 1.46942591E-09, -8.55091451E-14, -2.53967947E+04, -8.73725472E+01]))) species(name=u'C6H11-2D1OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1385.00], [ 2.11692928E-01, 8.23288253E-02, -5.97664416E-05, 2.25592257E-08, -3.51959321E-12, -1.72986603E+04, 3.31182384E+01]), NASA([1385.00, 5000.00], [ 2.43428219E+01, 2.60142938E-02, -8.97949936E-06, 1.40314527E-09, -8.17901261E-14, -2.57267860E+04, -9.65749831E+01]))) species(name=u'C6H11-2D4OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1392.00], [-1.46245581E+00, 9.02938420E-02, -7.01570906E-05, 2.78745585E-08, -4.47562215E-12, -1.90395758E+04, 3.78704689E+01]), NASA([1392.00, 5000.00], [ 2.53272397E+01, 2.47729296E-02, -8.46596932E-06, 1.31443483E-09, -7.62890280E-14, -2.79852809E+04, -1.04859678E+02]))) species(name=u'C6H11-2D5OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1399.00], [ 1.81623661E+00, 7.52045876E-02, -5.22511183E-05, 1.89442291E-08, -2.82183511E-12, -2.12139988E+04, 2.34113083E+01]), NASA([1399.00, 5000.00], [ 2.25048513E+01, 2.69114345E-02, -9.13654120E-06, 1.41134534E-09, -8.15937722E-14, -2.83951897E+04, -8.76985785E+01]))) species(name=u'C6H11-2D6OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1390.00], [ 1.51940041E+00, 7.26401571E-02, -4.60784955E-05, 1.47295637E-08, -1.89409854E-12, -1.90350093E+04, 2.67655882E+01]), NASA([1390.00, 5000.00], [ 2.21518946E+01, 2.77388788E-02, -9.53838077E-06, 1.48617108E-09, -8.64396575E-14, -2.65647544E+04, -8.52712241E+01]))) species(name=u'C6H11-3D1OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1390.00], [ 1.17006930E+00, 7.27400593E-02, -4.57945723E-05, 1.44941072E-08, -1.84089055E-12, -1.89021358E+04, 2.86651787E+01]), NASA([1390.00, 5000.00], [ 2.18169743E+01, 2.80152259E-02, -9.63205183E-06, 1.50063123E-09, -8.72754508E-14, -2.64614918E+04, -8.35297001E+01]))) species(name=u'C6H11-3D2OOH', atoms='H:12 C:6 O:2', thermo=(NASA([300.00, 1391.00], [-1.79725520E+00, 9.02776158E-02, -6.96160763E-05, 2.74275414E-08, -4.36716320E-12, -1.89077528E+04, 3.97122202E+01]), NASA([1391.00, 5000.00], [ 2.50642842E+01, 2.49351789E-02, -8.51039657E-06, 1.32031801E-09, -7.65936140E-14, -2.79114429E+04, -1.03524314E+02]))) species(name=u'C6H11Q12-3', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q12-4', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1409.00], [ 3.80954684E+00, 8.47207481E-02, -5.85351924E-05, 2.03764845E-08, -2.81456479E-12, -2.21836150E+04, 2.28354127E+01]), NASA([1409.00, 5000.00], [ 2.80581380E+01, 2.85464861E-02, -9.69832158E-06, 1.49895066E-09, -8.66960196E-14, -3.05545861E+04, -1.07396273E+02]))) species(name=u'C6H11Q12-5', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1409.00], [ 3.80954684E+00, 8.47207481E-02, -5.85351924E-05, 2.03764845E-08, -2.81456479E-12, -2.21836150E+04, 2.28354127E+01]), NASA([1409.00, 5000.00], [ 2.80581380E+01, 2.85464861E-02, -9.69832158E-06, 1.49895066E-09, -8.66960196E-14, -3.05545861E+04, -1.07396273E+02]))) species(name=u'C6H11Q12-6', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1396.00], [ 2.20320858E+00, 9.20185664E-02, -6.38825199E-05, 2.14499236E-08, -2.76271950E-12, -2.04338777E+04, 2.95618135E+01]), NASA([1396.00, 5000.00], [ 3.09468859E+01, 2.69623754E-02, -9.34843940E-06, 1.46514666E-09, -8.55805589E-14, -3.04867475E+04, -1.25320374E+02]))) species(name=u'C6H11Q13-2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q13-4', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q13-5', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1409.00], [ 3.80954684E+00, 8.47207481E-02, -5.85351924E-05, 2.03764845E-08, -2.81456479E-12, -2.21836150E+04, 2.28354127E+01]), NASA([1409.00, 5000.00], [ 2.80581380E+01, 2.85464861E-02, -9.69832158E-06, 1.49895066E-09, -8.66960196E-14, -3.05545861E+04, -1.07396273E+02]))) species(name=u'C6H11Q13-6', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1396.00], [ 2.20320858E+00, 9.20185664E-02, -6.38825199E-05, 2.14499236E-08, -2.76271950E-12, -2.04338777E+04, 2.95618135E+01]), NASA([1396.00, 5000.00], [ 3.09468859E+01, 2.69623754E-02, -9.34843940E-06, 1.46514666E-09, -8.55805589E-14, -3.04867475E+04, -1.25320374E+02]))) species(name=u'C6H11Q14-2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q14-3', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q14-5', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q14-6', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1396.00], [ 2.20320858E+00, 9.20185664E-02, -6.38825199E-05, 2.14499236E-08, -2.76271950E-12, -2.04338777E+04, 2.95618135E+01]), NASA([1396.00, 5000.00], [ 3.09468859E+01, 2.69623754E-02, -9.34843940E-06, 1.46514666E-09, -8.55805589E-14, -3.04867475E+04, -1.25320374E+02]))) species(name=u'C6H11Q15-2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q15-3', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1409.00], [ 3.80954684E+00, 8.47207481E-02, -5.85351924E-05, 2.03764845E-08, -2.81456479E-12, -2.21836150E+04, 2.28354127E+01]), NASA([1409.00, 5000.00], [ 2.80581380E+01, 2.85464861E-02, -9.69832158E-06, 1.49895066E-09, -8.66960196E-14, -3.05545861E+04, -1.07396273E+02]))) species(name=u'C6H11Q15-4', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1394.00], [ 2.99684347E+00, 8.60938560E-02, -5.92978062E-05, 2.08719630E-08, -2.98876240E-12, -2.18052539E+04, 2.64874463E+01]), NASA([1394.00, 5000.00], [ 2.78943291E+01, 2.92847808E-02, -1.00847792E-05, 1.57294057E-09, -9.15554523E-14, -3.05839622E+04, -1.07701979E+02]))) species(name=u'C6H11Q15-6', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1396.00], [ 2.12435546E+00, 9.08091150E-02, -6.62026612E-05, 2.49559670E-08, -3.84884889E-12, -2.03676921E+04, 3.05566985E+01]), NASA([1396.00, 5000.00], [ 2.82883945E+01, 2.89369583E-02, -9.96190727E-06, 1.55346138E-09, -9.04091590E-14, -2.93711746E+04, -1.09680591E+02]))) species(name=u'C6H11Q23-1', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1402.00], [ 2.50274303E+00, 9.23699697E-02, -7.01978035E-05, 2.76525328E-08, -4.43054874E-12, -2.25427916E+04, 2.69579667E+01]), NASA([1402.00, 5000.00], [ 2.87206101E+01, 2.81926003E-02, -9.62199118E-06, 1.49176614E-09, -8.64680578E-14, -3.13085620E+04, -1.12729880E+02]))) species(name=u'C6H11Q23-4', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1400.00], [ 3.37103808E+00, 8.76299651E-02, -6.32127378E-05, 2.35062741E-08, -3.55550322E-12, -2.39785960E+04, 2.29119049E+01]), NASA([1400.00, 5000.00], [ 2.83307086E+01, 2.85436428E-02, -9.74746596E-06, 1.51180692E-09, -8.76533346E-14, -3.25271405E+04, -1.10789659E+02]))) species(name=u'C6H11Q23-5', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1421.00], [ 4.01277430E+00, 8.75230514E-02, -6.49830548E-05, 2.47375697E-08, -3.77261053E-12, -2.43431110E+04, 1.99545556E+01]), NASA([1421.00, 5000.00], [ 2.84438571E+01, 2.76525438E-02, -9.26702496E-06, 1.41900244E-09, -8.15353368E-14, -3.24103661E+04, -1.10029025E+02]))) species(name=u'C6H11Q23-6', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.07300290E+00, 9.43156884E-02, -7.32191610E-05, 2.95085081E-08, -4.82851589E-12, -2.24527685E+04, 2.88342959E+01]), NASA([1403.00, 5000.00], [ 2.86807869E+01, 2.81353066E-02, -9.58211151E-06, 1.48344887E-09, -8.58991774E-14, -3.12397030E+04, -1.12551544E+02]))) species(name=u'C6H11Q24-1', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1402.00], [ 2.50274303E+00, 9.23699697E-02, -7.01978035E-05, 2.76525328E-08, -4.43054874E-12, -2.25427916E+04, 2.69579667E+01]), NASA([1402.00, 5000.00], [ 2.87206101E+01, 2.81926003E-02, -9.62199118E-06, 1.49176614E-09, -8.64680578E-14, -3.13085620E+04, -1.12729880E+02]))) species(name=u'C6H11Q24-3', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1400.00], [ 3.37103808E+00, 8.76299651E-02, -6.32127378E-05, 2.35062741E-08, -3.55550322E-12, -2.39785960E+04, 2.29119049E+01]), NASA([1400.00, 5000.00], [ 2.83307086E+01, 2.85436428E-02, -9.74746596E-06, 1.51180692E-09, -8.76533346E-14, -3.25271405E+04, -1.10789659E+02]))) species(name=u'C6H11Q24-5', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1400.00], [ 3.37103808E+00, 8.76299651E-02, -6.32127378E-05, 2.35062741E-08, -3.55550322E-12, -2.39785960E+04, 2.29119049E+01]), NASA([1400.00, 5000.00], [ 2.83307086E+01, 2.85436428E-02, -9.74746596E-06, 1.51180692E-09, -8.76533346E-14, -3.25271405E+04, -1.10789659E+02]))) species(name=u'C6H11Q24-6', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.07300290E+00, 9.43156884E-02, -7.32191610E-05, 2.95085081E-08, -4.82851589E-12, -2.24527685E+04, 2.88342959E+01]), NASA([1403.00, 5000.00], [ 2.86807869E+01, 2.81353066E-02, -9.58211151E-06, 1.48344887E-09, -8.58991774E-14, -3.12397030E+04, -1.12551544E+02]))) species(name=u'C6H11Q25-1', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1402.00], [ 2.50274303E+00, 9.23699697E-02, -7.01978035E-05, 2.76525328E-08, -4.43054874E-12, -2.25427916E+04, 2.69579667E+01]), NASA([1402.00, 5000.00], [ 2.87206101E+01, 2.81926003E-02, -9.62199118E-06, 1.49176614E-09, -8.64680578E-14, -3.13085620E+04, -1.12729880E+02]))) species(name=u'C6H11Q25-3', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1400.00], [ 3.37103808E+00, 8.76299651E-02, -6.32127378E-05, 2.35062741E-08, -3.55550322E-12, -2.39785960E+04, 2.29119049E+01]), NASA([1400.00, 5000.00], [ 2.83307086E+01, 2.85436428E-02, -9.74746596E-06, 1.51180692E-09, -8.76533346E-14, -3.25271405E+04, -1.10789659E+02]))) species(name=u'C6H11Q34-1', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1403.00], [ 2.07300290E+00, 9.43156884E-02, -7.32191610E-05, 2.95085081E-08, -4.82851589E-12, -2.24527685E+04, 2.88342959E+01]), NASA([1403.00, 5000.00], [ 2.86807869E+01, 2.81353066E-02, -9.58211151E-06, 1.48344887E-09, -8.58991774E-14, -3.12397030E+04, -1.12551544E+02]))) species(name=u'C6H11Q34-2', atoms='H:13 C:6 O:4', thermo=(NASA([300.00, 1400.00], [ 3.37103808E+00, 8.76299651E-02, -6.32127378E-05, 2.35062741E-08, -3.55550322E-12, -2.39785960E+04, 2.29119049E+01]), NASA([1400.00, 5000.00], [ 2.83307086E+01, 2.85436428E-02, -9.74746596E-06, 1.51180692E-09, -8.76533346E-14, -3.25271405E+04, -1.10789659E+02]))) species(name=u'C6KET12', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1387.00], [-1.70742664E+00, 9.97939251E-02, -8.01901862E-05, 3.25346440E-08, -5.30122784E-12, -4.30784665E+04, 4.36695548E+01]), NASA([1387.00, 5000.00], [ 2.90256185E+01, 2.40820489E-02, -8.30639705E-06, 1.29822444E-09, -7.57124082E-14, -5.32782165E+04, -1.19864821E+02]))) species(name=u'C6KET13', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1403.00], [ 2.70686236E+00, 7.86587312E-02, -5.28474860E-05, 1.74402371E-08, -2.21798402E-12, -4.53342182E+04, 2.21065759E+01]), NASA([1403.00, 5000.00], [ 2.58825405E+01, 2.62029247E-02, -8.90539787E-06, 1.37704650E-09, -7.96812443E-14, -5.34388150E+04, -1.02769588E+02]))) species(name=u'C6KET14', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1403.00], [ 2.70686236E+00, 7.86587312E-02, -5.28474860E-05, 1.74402371E-08, -2.21798402E-12, -4.53342182E+04, 2.21065759E+01]), NASA([1403.00, 5000.00], [ 2.58825405E+01, 2.62029247E-02, -8.90539787E-06, 1.37704650E-09, -7.96812443E-14, -5.34388150E+04, -1.02769588E+02]))) species(name=u'C6KET15', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1403.00], [ 2.70686236E+00, 7.86587312E-02, -5.28474860E-05, 1.74402371E-08, -2.21798402E-12, -4.53342182E+04, 2.21065759E+01]), NASA([1403.00, 5000.00], [ 2.58825405E+01, 2.62029247E-02, -8.90539787E-06, 1.37704650E-09, -7.96812443E-14, -5.34388150E+04, -1.02769588E+02]))) species(name=u'C6KET21', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1389.00], [-5.14482555E-01, 9.21784846E-02, -6.94513152E-05, 2.60396658E-08, -3.86537916E-12, -4.47938808E+04, 3.91532333E+01]), NASA([1389.00, 5000.00], [ 2.79607714E+01, 2.42379297E-02, -8.20343155E-06, 1.26648645E-09, -7.32501537E-14, -5.43857540E+04, -1.13016914E+02]))) species(name=u'C6KET23', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1389.00], [-8.86325259E-01, 9.56932379E-02, -7.66622031E-05, 3.13003623E-08, -5.14052764E-12, -4.69292576E+04, 3.98915047E+01]), NASA([1389.00, 5000.00], [ 2.77518536E+01, 2.44228814E-02, -8.26691484E-06, 1.27620900E-09, -7.38039402E-14, -5.63515030E+04, -1.12222879E+02]))) species(name=u'C6KET24', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1410.00], [ 3.38656723E+00, 7.51931934E-02, -5.03122375E-05, 1.68156568E-08, -2.18752991E-12, -4.91634551E+04, 1.89837711E+01]), NASA([1410.00, 5000.00], [ 2.45827447E+01, 2.65291227E-02, -8.85055847E-06, 1.35140650E-09, -7.75076694E-14, -5.64887218E+04, -9.49507504E+01]))) species(name=u'C6KET25', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1410.00], [ 3.38656723E+00, 7.51931934E-02, -5.03122375E-05, 1.68156568E-08, -2.18752991E-12, -4.91634551E+04, 1.89837711E+01]), NASA([1410.00, 5000.00], [ 2.45827447E+01, 2.65291227E-02, -8.85055847E-06, 1.35140650E-09, -7.75076694E-14, -5.64887218E+04, -9.49507504E+01]))) species(name=u'C6KET26', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1396.00], [ 2.91522244E+00, 7.34293670E-02, -4.53418223E-05, 1.33776385E-08, -1.43669218E-12, -4.69588500E+04, 2.31405529E+01]), NASA([1396.00, 5000.00], [ 2.41192811E+01, 2.75685546E-02, -9.34714604E-06, 1.44293337E-09, -8.33930684E-14, -5.46176520E+04, -9.19195513E+01]))) species(name=u'C6KET31', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1513.00], [ 3.68645338E+00, 6.79151683E-02, -3.49002426E-05, 5.86626515E-09, 3.80680692E-13, -4.70773283E+04, 1.94153944E+01]), NASA([1513.00, 5000.00], [ 2.47427707E+01, 2.65724465E-02, -8.91511787E-06, 1.36741583E-09, -7.87033305E-14, -5.49929590E+04, -9.61506620E+01]))) species(name=u'C6KET32', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1388.00], [-3.40401334E-02, 9.00007504E-02, -6.64122175E-05, 2.42781825E-08, -3.49817449E-12, -4.70631692E+04, 3.57622287E+01]), NASA([1388.00, 5000.00], [ 2.78409221E+01, 2.43352401E-02, -8.23613901E-06, 1.27151170E-09, -7.35397855E-14, -5.65357668E+04, -1.13496792E+02]))) species(name=u'C6KET34', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1388.00], [-3.40401334E-02, 9.00007504E-02, -6.64122175E-05, 2.42781825E-08, -3.49817449E-12, -4.70631692E+04, 3.57622287E+01]), NASA([1388.00, 5000.00], [ 2.78409221E+01, 2.43352401E-02, -8.23613901E-06, 1.27151170E-09, -7.35397855E-14, -5.65357668E+04, -1.13496792E+02]))) species(name=u'C6KET35', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1422.00], [ 4.11000703E+00, 6.98568662E-02, -4.01291482E-05, 9.49599829E-09, -4.21088500E-13, -4.92736613E+04, 1.54877708E+01]), NASA([1422.00, 5000.00], [ 2.52008823E+01, 2.55867980E-02, -8.44943107E-06, 1.28209867E-09, -7.32384055E-14, -5.68781816E+04, -9.91884828E+01]))) species(name=u'C6KET36', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1513.00], [ 3.68645338E+00, 6.79151683E-02, -3.49002426E-05, 5.86626515E-09, 3.80680692E-13, -4.70773283E+04, 1.94153944E+01]), NASA([1513.00, 5000.00], [ 2.47427707E+01, 2.65724465E-02, -8.91511787E-06, 1.36741583E-09, -7.87033305E-14, -5.49929590E+04, -9.61506620E+01]))) species(name=u'C5H91-1', atoms='H:9 C:5', thermo=(NASA([300.00, 1392.00], [ 5.53601698E-01, 5.07680916E-02, -3.27903964E-05, 1.09672330E-08, -1.50701628E-12, 2.47319519E+04, 2.52922332E+01]), NASA([1392.00, 5000.00], [ 1.43746526E+01, 1.99244772E-02, -6.75299634E-06, 1.04202761E-09, -6.01991076E-14, 1.97695686E+04, -4.94774744E+01]))) species(name=u'C6H11O12-3OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1432.00], [-2.27599349E+00, 9.86141518E-02, -7.74723381E-05, 3.01376954E-08, -4.58669108E-12, -3.31277592E+04, 4.27007503E+01]), NASA([1432.00, 5000.00], [ 2.74037429E+01, 2.47674765E-02, -8.29487594E-06, 1.27052501E-09, -7.30489658E-14, -4.27151891E+04, -1.14645759E+02]))) species(name=u'C6H11O12-4OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1432.00], [-2.27599349E+00, 9.86141518E-02, -7.74723381E-05, 3.01376954E-08, -4.58669108E-12, -3.31277592E+04, 4.27007503E+01]), NASA([1432.00, 5000.00], [ 2.74037429E+01, 2.47674765E-02, -8.29487594E-06, 1.27052501E-09, -7.30489658E-14, -4.27151891E+04, -1.14645759E+02]))) species(name=u'C6H11O12-5OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1432.00], [-2.27599349E+00, 9.86141518E-02, -7.74723381E-05, 3.01376954E-08, -4.58669108E-12, -3.31277592E+04, 4.27007503E+01]), NASA([1432.00, 5000.00], [ 2.74037429E+01, 2.47674765E-02, -8.29487594E-06, 1.27052501E-09, -7.30489658E-14, -4.27151891E+04, -1.14645759E+02]))) species(name=u'C6H11O12-6OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1418.00], [-2.95097578E+00, 9.82464841E-02, -7.59224537E-05, 2.92820284E-08, -4.45657904E-12, -3.08990846E+04, 4.77269227E+01]), NASA([1418.00, 5000.00], [ 2.64398182E+01, 2.60261489E-02, -8.81968488E-06, 1.36137474E-09, -7.86848040E-14, -4.05410765E+04, -1.08505405E+02]))) species(name=u'C6H11O13-2OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-5.04452953E+00, 1.05918270E-01, -8.58242816E-05, 3.47733637E-08, -5.55440543E-12, -3.34375726E+04, 5.53559272E+01]), NASA([1425.00, 5000.00], [ 2.63085971E+01, 2.61546948E-02, -8.77769854E-06, 1.34612150E-09, -7.74534976E-14, -4.34234785E+04, -1.10295283E+02]))) species(name=u'C6H11O13-4OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-5.04452953E+00, 1.05918270E-01, -8.58242816E-05, 3.47733637E-08, -5.55440543E-12, -3.34375726E+04, 5.53559272E+01]), NASA([1425.00, 5000.00], [ 2.63085971E+01, 2.61546948E-02, -8.77769854E-06, 1.34612150E-09, -7.74534976E-14, -4.34234785E+04, -1.10295283E+02]))) species(name=u'C6H11O13-5OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-5.04452953E+00, 1.05918270E-01, -8.58242816E-05, 3.47733637E-08, -5.55440543E-12, -3.34375726E+04, 5.53559272E+01]), NASA([1425.00, 5000.00], [ 2.63085971E+01, 2.61546948E-02, -8.77769854E-06, 1.34612150E-09, -7.74534976E-14, -4.34234785E+04, -1.10295283E+02]))) species(name=u'C6H11O13-6OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1416.00], [-5.60563964E+00, 1.04991651E-01, -8.32471205E-05, 3.31747712E-08, -5.24343976E-12, -3.12256985E+04, 5.98605002E+01]), NASA([1416.00, 5000.00], [ 2.54629106E+01, 2.72623626E-02, -9.24125642E-06, 1.42660936E-09, -8.24582230E-14, -4.12981961E+04, -1.04829559E+02]))) species(name=u'C6H11O14-2OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-7.31154133E+00, 1.11367218E-01, -9.09451363E-05, 3.71421722E-08, -5.98132077E-12, -4.30436125E+04, 6.58337228E+01]), NASA([1425.00, 5000.00], [ 2.56382200E+01, 2.71509666E-02, -9.12183288E-06, 1.39988818E-09, -8.05862525E-14, -5.35027729E+04, -1.08120825E+02]))) species(name=u'C6H11O14-3OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-7.31154133E+00, 1.11367218E-01, -9.09451363E-05, 3.71421722E-08, -5.98132077E-12, -4.30436125E+04, 6.58337228E+01]), NASA([1425.00, 5000.00], [ 2.56382200E+01, 2.71509666E-02, -9.12183288E-06, 1.39988818E-09, -8.05862525E-14, -5.35027729E+04, -1.08120825E+02]))) species(name=u'C6H11O14-5OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-7.31154133E+00, 1.11367218E-01, -9.09451363E-05, 3.71421722E-08, -5.98132077E-12, -4.30436125E+04, 6.58337228E+01]), NASA([1425.00, 5000.00], [ 2.56382200E+01, 2.71509666E-02, -9.12183288E-06, 1.39988818E-09, -8.05862525E-14, -5.35027729E+04, -1.08120825E+02]))) species(name=u'C6H11O14-6OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1412.00], [-9.39812599E+00, 1.17516430E-01, -9.95761400E-05, 4.27858226E-08, -7.31024149E-12, -4.06059311E+04, 7.73575995E+01]), NASA([1412.00, 5000.00], [ 2.45656595E+01, 2.85283025E-02, -9.69282356E-06, 1.49844211E-09, -8.66890301E-14, -5.12777917E+04, -1.01359408E+02]))) species(name=u'C6H11O15-2OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1413.00], [-9.56356958E+00, 1.21160691E-01, -1.04208598E-04, 4.51613897E-08, -7.75046859E-12, -4.48492256E+04, 7.15665603E+01]), NASA([1413.00, 5000.00], [ 2.57514330E+01, 2.79489406E-02, -9.49498364E-06, 1.46787433E-09, -8.49251091E-14, -5.58563407E+04, -1.13983278E+02]))) species(name=u'C6H11O15-3OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1413.00], [-9.56356958E+00, 1.21160691E-01, -1.04208598E-04, 4.51613897E-08, -7.75046859E-12, -4.48492256E+04, 7.15665603E+01]), NASA([1413.00, 5000.00], [ 2.57514330E+01, 2.79489406E-02, -9.49498364E-06, 1.46787433E-09, -8.49251091E-14, -5.58563407E+04, -1.13983278E+02]))) species(name=u'C6H11O15-4OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1413.00], [-9.56356958E+00, 1.21160691E-01, -1.04208598E-04, 4.51613897E-08, -7.75046859E-12, -4.48492256E+04, 7.15665603E+01]), NASA([1413.00, 5000.00], [ 2.57514330E+01, 2.79489406E-02, -9.49498364E-06, 1.46787433E-09, -8.49251091E-14, -5.58563407E+04, -1.13983278E+02]))) species(name=u'C6H11O15-6OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1410.00], [-9.86762792E+00, 1.19225986E-01, -1.00035576E-04, 4.24450450E-08, -7.16631181E-12, -4.26812046E+04, 7.48455212E+01]), NASA([1410.00, 5000.00], [ 2.50812660E+01, 2.87541510E-02, -9.82374389E-06, 1.52441144E-09, -8.84255093E-14, -5.37741881E+04, -1.09448133E+02]))) species(name=u'C6H11O23-1OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-3.00051751E+00, 1.01052251E-01, -8.12852734E-05, 3.26822710E-08, -5.17958864E-12, -3.29962026E+04, 4.64312180E+01]), NASA([1425.00, 5000.00], [ 2.69564039E+01, 2.52133315E-02, -8.46015924E-06, 1.29728465E-09, -7.46387394E-14, -4.25735727E+04, -1.11973745E+02]))) species(name=u'C6H11O23-4OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1443.00], [-2.32023655E+00, 1.01282059E-01, -8.24064664E-05, 3.31693978E-08, -5.21408840E-12, -3.52234339E+04, 4.13949391E+01]), NASA([1443.00, 5000.00], [ 2.80583928E+01, 2.37928220E-02, -7.87310190E-06, 1.19630476E-09, -6.84039421E-14, -4.48154981E+04, -1.18929909E+02]))) species(name=u'C6H11O23-5OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1443.00], [-2.32023655E+00, 1.01282059E-01, -8.24064664E-05, 3.31693978E-08, -5.21408840E-12, -3.52234339E+04, 4.13949391E+01]), NASA([1443.00, 5000.00], [ 2.80583928E+01, 2.37928220E-02, -7.87310190E-06, 1.19630476E-09, -6.84039421E-14, -4.48154981E+04, -1.18929909E+02]))) species(name=u'C6H11O23-6OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-3.00051751E+00, 1.01052251E-01, -8.12852734E-05, 3.26822710E-08, -5.17958864E-12, -3.29962026E+04, 4.64312180E+01]), NASA([1425.00, 5000.00], [ 2.69564039E+01, 2.52133315E-02, -8.46015924E-06, 1.29728465E-09, -7.46387394E-14, -4.25735727E+04, -1.11973745E+02]))) species(name=u'C6H11O24-1OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1423.00], [-5.62254622E+00, 1.07701280E-01, -8.86273652E-05, 3.66476695E-08, -5.99023124E-12, -3.33282520E+04, 5.84076967E+01]), NASA([1423.00, 5000.00], [ 2.59111942E+01, 2.64899573E-02, -8.89134224E-06, 1.36353586E-09, -7.84507854E-14, -4.32925163E+04, -1.07879889E+02]))) species(name=u'C6H11O24-3OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1433.00], [-5.05790795E+00, 1.08518606E-01, -9.08699191E-05, 3.79673868E-08, -6.23050248E-12, -3.55387589E+04, 5.38980265E+01]), NASA([1433.00, 5000.00], [ 2.68522312E+01, 2.52818726E-02, -8.39099827E-06, 1.27724274E-09, -7.31102872E-14, -4.54678687E+04, -1.13918662E+02]))) species(name=u'C6H11O24-5OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1433.00], [-5.05790795E+00, 1.08518606E-01, -9.08699191E-05, 3.79673868E-08, -6.23050248E-12, -3.55387589E+04, 5.38980265E+01]), NASA([1433.00, 5000.00], [ 2.68522312E+01, 2.52818726E-02, -8.39099827E-06, 1.27724274E-09, -7.31102872E-14, -4.54678687E+04, -1.13918662E+02]))) species(name=u'C6H11O24-6OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1423.00], [-5.62254622E+00, 1.07701280E-01, -8.86273652E-05, 3.66476695E-08, -5.99023124E-12, -3.33282520E+04, 5.84076967E+01]), NASA([1423.00, 5000.00], [ 2.59111942E+01, 2.64899573E-02, -8.89134224E-06, 1.36353586E-09, -7.84507854E-14, -4.32925163E+04, -1.07879889E+02]))) species(name=u'C6H11O25-1OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1416.00], [-9.24035424E+00, 1.19425795E-01, -1.03974569E-04, 4.57446356E-08, -7.95660813E-12, -4.27327015E+04, 7.51088527E+01]), NASA([1416.00, 5000.00], [ 2.48755287E+01, 2.78565097E-02, -9.37289923E-06, 1.43948573E-09, -8.28962898E-14, -5.32048100E+04, -1.03584543E+02]))) species(name=u'C6H11O25-3OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1421.00], [-8.92888836E+00, 1.22020603E-01, -1.09968258E-04, 4.98119645E-08, -8.85746002E-12, -4.49187054E+04, 7.16554572E+01]), NASA([1421.00, 5000.00], [ 2.54725769E+01, 2.68960204E-02, -8.94476389E-06, 1.36283531E-09, -7.80436306E-14, -5.51746673E+04, -1.07502255E+02]))) species(name=u'C6H11O34-1OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1425.00], [-3.00051751E+00, 1.01052251E-01, -8.12852734E-05, 3.26822710E-08, -5.17958864E-12, -3.29962026E+04, 4.64312180E+01]), NASA([1425.00, 5000.00], [ 2.69564039E+01, 2.52133315E-02, -8.46015924E-06, 1.29728465E-09, -7.46387394E-14, -4.25735727E+04, -1.11973745E+02]))) species(name=u'C6H11O34-2OOH', atoms='H:12 C:6 O:3', thermo=(NASA([300.00, 1443.00], [-2.32023655E+00, 1.01282059E-01, -8.24064664E-05, 3.31693978E-08, -5.21408840E-12, -3.52234339E+04, 4.13949391E+01]), NASA([1443.00, 5000.00], [ 2.80583928E+01, 2.37928220E-02, -7.87310190E-06, 1.19630476E-09, -6.84039421E-14, -4.48154981E+04, -1.18929909E+02]))) species(name=u'C4H7O12-4', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1521.00], [-3.37974855E+00, 6.03280881E-02, -5.19900485E-05, 2.23629697E-08, -3.72920327E-12, 9.80004298E+03, 4.31033481E+01]), NASA([1521.00, 5000.00], [ 1.34570917E+01, 1.40456552E-02, -4.31981858E-06, 6.22563489E-10, -3.42463069E-14, 4.88696367E+03, -4.44520295E+01]))) species(name=u'C4H7O13-4', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1436.00], [-4.66267157E+00, 6.15207910E-02, -5.06948989E-05, 2.11863240E-08, -3.49163560E-12, 9.24461326E+03, 4.87364061E+01]), NASA([1436.00, 5000.00], [ 1.26383103E+01, 1.59453761E-02, -5.13309123E-06, 7.64898728E-10, -4.31253622E-14, 3.91648984E+03, -4.20740863E+01]))) species(name=u'C4H7O23-1', atoms='H:7 C:4 O:1', thermo=(NASA([300.00, 1324.00], [-3.45625302E+00, 6.17954277E-02, -5.36422388E-05, 2.24943234E-08, -3.70306875E-12, 7.74377568E+03, 4.22227921E+01]), NASA([1324.00, 5000.00], [ 8.53917898E+00, 1.94224428E-02, -6.06403336E-06, 6.79865833E-10, -1.50192364E-14, 5.95005552E+03, -1.55618089E+01]))) species(name=u'C5H9O12-5', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1428.00], [-4.74570948E+00, 7.55874963E-02, -6.08534529E-05, 2.46895048E-08, -3.96232760E-12, 7.08653513E+03, 5.15668737E+01]), NASA([1428.00, 5000.00], [ 1.71692866E+01, 1.96439921E-02, -6.56270756E-06, 1.00313537E-09, -5.75797826E-14, 1.20372734E+02, -6.41594420E+01]))) species(name=u'C5H9O13-5', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1458.00], [-6.25393631E+00, 7.92184870E-02, -6.70994450E-05, 2.87608390E-08, -4.83752138E-12, 6.54668516E+03, 5.80476602E+01]), NASA([1458.00, 5000.00], [ 1.55990028E+01, 2.00371413E-02, -6.41154602E-06, 9.50807571E-10, -5.34042125E-14, 3.37602077E+00, -5.60383294E+01]))) species(name=u'C5H9O14-5', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1447.00], [-7.49219030E+00, 8.07085780E-02, -6.60336535E-05, 2.72423613E-08, -4.41750289E-12, -3.23749643E+03, 6.36020351E+01]), NASA([1447.00, 5000.00], [ 1.54610559E+01, 2.06809909E-02, -6.66141956E-06, 9.93099401E-10, -5.60118090E-14, -1.03327057E+04, -5.70023035E+01]))) species(name=u'C5H9O23-1', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1424.00], [-4.67636252E+00, 7.74809264E-02, -6.42244373E-05, 2.68440080E-08, -4.43868315E-12, 4.97926865E+03, 4.97877901E+01]), NASA([1424.00, 5000.00], [ 1.77401551E+01, 1.92298085E-02, -6.43473125E-06, 9.84654362E-10, -5.65624830E-14, -2.05448135E+03, -6.82408862E+01]))) species(name=u'C5H9O23-5', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1424.00], [-4.67636252E+00, 7.74809264E-02, -6.42244373E-05, 2.68440080E-08, -4.43868315E-12, 4.97926865E+03, 4.97877901E+01]), NASA([1424.00, 5000.00], [ 1.77401551E+01, 1.92298085E-02, -6.43473125E-06, 9.84654362E-10, -5.65624830E-14, -2.05448135E+03, -6.82408862E+01]))) species(name=u'C5H9O24-1', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1398.00], [-6.45048964E+00, 8.25684509E-02, -7.30635550E-05, 3.23767886E-08, -5.72480023E-12, 4.47417427E+03, 5.74524602E+01]), NASA([1398.00, 5000.00], [ 1.40157807E+01, 2.51554423E-02, -1.11149003E-05, 2.14885206E-09, -1.44559627E-13, -1.54769089E+03, -4.88521063E+01]))) species(name=u'AC3H5CHO', atoms='H:6 C:4 O:1', thermo=(NASA([300.00, 1387.00], [-1.35627837E-01, 4.32102800E-02, -2.86018998E-05, 9.48372797E-09, -1.26553781E-12, -1.08101418E+04, 2.93765145E+01]), NASA([1387.00, 5000.00], [ 1.27609075E+01, 1.48416812E-02, -5.16797249E-06, 8.12052956E-10, -4.75111888E-14, -1.54802190E+04, -4.05362549E+01]))) species(name=u'PC4H9CO', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1380.00], [ 2.32674439E+00, 4.69567990E-02, -2.17002843E-05, 2.33166983E-09, 6.15109331E-13, -1.15824032E+04, 1.99866279E+01]), NASA([1380.00, 5000.00], [ 1.67761337E+01, 2.02898448E-02, -6.94418179E-06, 1.07888297E-09, -6.26360391E-14, -1.72426942E+04, -6.00185187E+01]))) species(name=u'C6KET12O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1380.00], [ 2.48709886E+00, 6.84851704E-02, -3.91082619E-05, 9.26081053E-09, -5.01384589E-13, -2.64222925E+04, 2.25084325E+01]), NASA([1380.00, 5000.00], [ 2.44011335E+01, 2.43695802E-02, -8.52760748E-06, 1.34452656E-09, -7.88560069E-14, -3.46915506E+04, -9.76141351E+01]))) species(name=u'C6KET13O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1420.00], [ 3.39465791E+00, 6.34450550E-02, -3.11900396E-05, 3.70312592E-09, 8.80779018E-13, -2.72582338E+04, 1.74777979E+01]), NASA([1420.00, 5000.00], [ 2.43086453E+01, 2.35169486E-02, -8.03437802E-06, 1.24733142E-09, -7.23954247E-14, -3.52041500E+04, -9.76594163E+01]))) species(name=u'C6KET14O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1420.00], [ 3.39465791E+00, 6.34450550E-02, -3.11900396E-05, 3.70312592E-09, 8.80779018E-13, -2.72582338E+04, 1.74777979E+01]), NASA([1420.00, 5000.00], [ 2.43086453E+01, 2.35169486E-02, -8.03437802E-06, 1.24733142E-09, -7.23954247E-14, -3.52041500E+04, -9.76594163E+01]))) species(name=u'C6KET15O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1420.00], [ 3.39465791E+00, 6.34450550E-02, -3.11900396E-05, 3.70312592E-09, 8.80779018E-13, -2.72582338E+04, 1.74777979E+01]), NASA([1420.00, 5000.00], [ 2.43086453E+01, 2.35169486E-02, -8.03437802E-06, 1.24733142E-09, -7.23954247E-14, -3.52041500E+04, -9.76594163E+01]))) species(name=u'C6KET21O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1487.00], [ 7.39116829E+00, 4.44580281E-02, -6.38228035E-06, -9.61459324E-09, 3.45678863E-12, -2.86152512E+04, 1.28093150E-01]), NASA([1487.00, 5000.00], [ 2.25293622E+01, 2.47975925E-02, -8.43579282E-06, 1.30658010E-09, -7.57309929E-14, -3.53514289E+04, -8.65954633E+01]))) species(name=u'C6KET23O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1386.00], [ 3.25181786E+00, 6.46413698E-02, -3.58852109E-05, 8.30469730E-09, -4.25746250E-13, -3.02655065E+04, 1.89862996E+01]), NASA([1386.00, 5000.00], [ 2.29408073E+01, 2.51899756E-02, -8.71525786E-06, 1.36369341E-09, -7.95562705E-14, -3.77254587E+04, -8.90236293E+01]))) species(name=u'C6KET24O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1530.00], [ 4.41342175E+00, 5.98412718E-02, -3.19612065E-05, 6.55909263E-09, -5.07843738E-14, -3.11596284E+04, 1.25825004E+01]), NASA([1530.00, 5000.00], [ 2.17184075E+01, 2.47007497E-02, -8.21787847E-06, 1.25253279E-09, -7.17484997E-14, -3.75473266E+04, -8.19767338E+01]))) species(name=u'C6KET25O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1530.00], [ 4.41342175E+00, 5.98412718E-02, -3.19612065E-05, 6.55909263E-09, -5.07843738E-14, -3.11596284E+04, 1.25825004E+01]), NASA([1530.00, 5000.00], [ 2.17184075E+01, 2.47007497E-02, -8.21787847E-06, 1.25253279E-09, -7.17484997E-14, -3.75473266E+04, -8.19767338E+01]))) species(name=u'C6KET26O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1527.00], [ 4.01263738E+00, 5.66756784E-02, -2.38571625E-05, 8.77122160E-10, 1.22542395E-12, -2.89322231E+04, 1.64535234E+01]), NASA([1527.00, 5000.00], [ 2.13007803E+01, 2.58716731E-02, -8.79653453E-06, 1.36062148E-09, -7.87479444E-14, -3.57843109E+04, -7.96089891E+01]))) species(name=u'C6KET31O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1305.00], [ 5.02858055E+00, 5.12156892E-02, -1.40537055E-05, -6.12620240E-09, 2.92422949E-12, -2.91213820E+04, 1.13420391E+01]), NASA([1305.00, 5000.00], [ 2.20864552E+01, 2.46779992E-02, -8.28346973E-06, 1.27113585E-09, -7.31921565E-14, -3.61540517E+04, -8.46188998E+01]))) species(name=u'C6KET32O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1381.00], [ 4.28777527E+00, 5.83079361E-02, -2.63826419E-05, 2.44071634E-09, 8.67814900E-13, -3.04212126E+04, 1.40253081E+01]), NASA([1381.00, 5000.00], [ 2.23075626E+01, 2.54572934E-02, -8.74888878E-06, 1.36294097E-09, -7.92726719E-14, -3.75305099E+04, -8.59089550E+01]))) species(name=u'C6KET34O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1381.00], [ 4.28777527E+00, 5.83079361E-02, -2.63826419E-05, 2.44071634E-09, 8.67814900E-13, -3.04212126E+04, 1.40253081E+01]), NASA([1381.00, 5000.00], [ 2.23075626E+01, 2.54572934E-02, -8.74888878E-06, 1.36294097E-09, -7.92726719E-14, -3.75305099E+04, -8.59089550E+01]))) species(name=u'C6KET35O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1416.00], [ 4.84610323E+00, 5.24943003E-02, -1.55391890E-05, -5.44987122E-09, 2.81073621E-12, -3.11401488E+04, 1.11045620E+01]), NASA([1416.00, 5000.00], [ 2.26318948E+01, 2.41684263E-02, -8.10341688E-06, 1.24303233E-09, -7.15692685E-14, -3.84096424E+04, -8.87241802E+01]))) species(name=u'C6KET36O', atoms='H:11 C:6 O:2', thermo=(NASA([300.00, 1305.00], [ 5.02858055E+00, 5.12156892E-02, -1.40537055E-05, -6.12620240E-09, 2.92422949E-12, -2.91213820E+04, 1.13420391E+01]), NASA([1305.00, 5000.00], [ 2.20864552E+01, 2.46779992E-02, -8.28346973E-06, 1.27113585E-09, -7.31921565E-14, -3.61540517E+04, -8.46188998E+01]))) species(name=u'C6H12OOH1-2O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1535.00], [ 2.80591255E+00, 7.79229941E-02, -4.02499146E-05, 6.01126951E-09, 7.21748984E-13, -2.70819447E+04, 2.33451434E+01]), NASA([1535.00, 5000.00], [ 2.92647989E+01, 2.69146554E-02, -9.38475487E-06, 1.47659709E-09, -8.64902012E-14, -3.71424073E+04, -1.22240832E+02]))) species(name=u'C6H12OOH1-3O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1535.00], [ 2.80591255E+00, 7.79229941E-02, -4.02499146E-05, 6.01126951E-09, 7.21748984E-13, -2.70819447E+04, 2.33451434E+01]), NASA([1535.00, 5000.00], [ 2.92647989E+01, 2.69146554E-02, -9.38475487E-06, 1.47659709E-09, -8.64902012E-14, -3.71424073E+04, -1.22240832E+02]))) species(name=u'C6H12OOH1-4O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1535.00], [ 2.80591255E+00, 7.79229941E-02, -4.02499146E-05, 6.01126951E-09, 7.21748984E-13, -2.70819447E+04, 2.33451434E+01]), NASA([1535.00, 5000.00], [ 2.92647989E+01, 2.69146554E-02, -9.38475487E-06, 1.47659709E-09, -8.64902012E-14, -3.71424073E+04, -1.22240832E+02]))) species(name=u'C6H12OOH1-5O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1535.00], [ 2.80591255E+00, 7.79229941E-02, -4.02499146E-05, 6.01126951E-09, 7.21748984E-13, -2.70819447E+04, 2.33451434E+01]), NASA([1535.00, 5000.00], [ 2.92647989E+01, 2.69146554E-02, -9.38475487E-06, 1.47659709E-09, -8.64902012E-14, -3.71424073E+04, -1.22240832E+02]))) species(name=u'C6H12OOH2-1O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 3.34629056E+00, 8.24137185E-02, -5.70430278E-05, 1.99491279E-08, -2.77573029E-12, -2.73151509E+04, 1.93763739E+01]), NASA([1409.00, 5000.00], [ 2.68394200E+01, 2.78771803E-02, -9.46581223E-06, 1.46245818E-09, -8.45621758E-14, -3.54171892E+04, -1.06763190E+02]))) species(name=u'C6H12OOH2-3O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1408.00], [ 2.14026689E+00, 9.05994482E-02, -7.11844189E-05, 2.92349633E-08, -4.87305224E-12, -2.92400104E+04, 2.34016654E+01]), NASA([1408.00, 5000.00], [ 2.70100981E+01, 2.75803123E-02, -9.32839137E-06, 1.43724826E-09, -8.29386001E-14, -3.73322411E+04, -1.08327965E+02]))) species(name=u'C6H12OOH2-4O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1408.00], [ 2.14026689E+00, 9.05994482E-02, -7.11844189E-05, 2.92349633E-08, -4.87305224E-12, -2.92400104E+04, 2.34016654E+01]), NASA([1408.00, 5000.00], [ 2.70100981E+01, 2.75803123E-02, -9.32839137E-06, 1.43724826E-09, -8.29386001E-14, -3.73322411E+04, -1.08327965E+02]))) species(name=u'C6H12OOH2-5O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1408.00], [ 2.14026689E+00, 9.05994482E-02, -7.11844189E-05, 2.92349633E-08, -4.87305224E-12, -2.92400104E+04, 2.34016654E+01]), NASA([1408.00, 5000.00], [ 2.70100981E+01, 2.75803123E-02, -9.32839137E-06, 1.43724826E-09, -8.29386001E-14, -3.73322411E+04, -1.08327965E+02]))) species(name=u'C6H12OOH2-6O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 3.34629056E+00, 8.24137185E-02, -5.70430278E-05, 1.99491279E-08, -2.77573029E-12, -2.73151509E+04, 1.93763739E+01]), NASA([1409.00, 5000.00], [ 2.68394200E+01, 2.78771803E-02, -9.46581223E-06, 1.46245818E-09, -8.45621758E-14, -3.54171892E+04, -1.06763190E+02]))) species(name=u'C6H12OOH3-1O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 3.34629056E+00, 8.24137185E-02, -5.70430278E-05, 1.99491279E-08, -2.77573029E-12, -2.73151509E+04, 1.93763739E+01]), NASA([1409.00, 5000.00], [ 2.68394200E+01, 2.78771803E-02, -9.46581223E-06, 1.46245818E-09, -8.45621758E-14, -3.54171892E+04, -1.06763190E+02]))) species(name=u'C6H12OOH3-2O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1408.00], [ 2.14026689E+00, 9.05994482E-02, -7.11844189E-05, 2.92349633E-08, -4.87305224E-12, -2.92400104E+04, 2.34016654E+01]), NASA([1408.00, 5000.00], [ 2.70100981E+01, 2.75803123E-02, -9.32839137E-06, 1.43724826E-09, -8.29386001E-14, -3.73322411E+04, -1.08327965E+02]))) species(name=u'C6H12OOH3-4O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1408.00], [ 2.14026689E+00, 9.05994482E-02, -7.11844189E-05, 2.92349633E-08, -4.87305224E-12, -2.92400104E+04, 2.34016654E+01]), NASA([1408.00, 5000.00], [ 2.70100981E+01, 2.75803123E-02, -9.32839137E-06, 1.43724826E-09, -8.29386001E-14, -3.73322411E+04, -1.08327965E+02]))) species(name=u'C6H12OOH3-5O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1408.00], [ 2.14026689E+00, 9.05994482E-02, -7.11844189E-05, 2.92349633E-08, -4.87305224E-12, -2.92400104E+04, 2.34016654E+01]), NASA([1408.00, 5000.00], [ 2.70100981E+01, 2.75803123E-02, -9.32839137E-06, 1.43724826E-09, -8.29386001E-14, -3.73322411E+04, -1.08327965E+02]))) species(name=u'C6H12OOH3-6O', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 3.34629056E+00, 8.24137185E-02, -5.70430278E-05, 1.99491279E-08, -2.77573029E-12, -2.73151509E+04, 1.93763739E+01]), NASA([1409.00, 5000.00], [ 2.68394200E+01, 2.78771803E-02, -9.46581223E-06, 1.46245818E-09, -8.45621758E-14, -3.54171892E+04, -1.06763190E+02]))) species(name=u'NC5H11CHO', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1387.00], [ 1.26510376E+00, 6.45800926E-02, -3.38952057E-05, 6.81908963E-09, -7.71461981E-14, -3.30370410E+04, 2.55776945E+01]), NASA([1387.00, 5000.00], [ 2.04873253E+01, 2.68430457E-02, -9.19116692E-06, 1.42823241E-09, -8.29221047E-14, -4.03782423E+04, -8.01141801E+01]))) species(name=u'C6Y2', atoms='H:12 C:6 O:1', thermo=(NASA([300.00, 1393.00], [ 1.91874702E+00, 6.12265198E-02, -3.15172753E-05, 6.28658563E-09, -6.56228984E-14, -3.68622671E+04, 2.25762120E+01]), NASA([1393.00, 5000.00], [ 1.91702580E+01, 2.71941021E-02, -9.14602800E-06, 1.40414058E-09, -8.08375794E-14, -4.34193894E+04, -7.21956796E+01]))) species(name=u'CH3COOH', atoms='H:4 C:2 O:2', thermo=(NASA([200.00, 1000.00], [ 2.78950201E+00, 9.99941719E-03, 3.42572245E-05, -5.09031329E-08, 2.06222185E-11, -5.34752488E+04, 1.41053123E+01]), NASA([1000.00, 6000.00], [ 7.67084601E+00, 1.35152602E-02, -5.25874333E-06, 8.93184479E-10, -5.53180543E-14, -5.57560970E+04, -1.54677315E+01])), note=u'g6/00') species(name=u'C2H5COOH', atoms='H:6 C:3 O:2', thermo=(NASA([200.00, 1000.00], [ 5.51515351E+00, -1.02654246E-05, 7.54897239E-05, -9.81744541E-08, 3.88829515E-11, -5.63618075E+04, 6.11744431E+00]), NASA([1000.00, 6000.00], [ 8.61036813E+00, 1.87894582E-02, -6.70711294E-06, 1.07428300E-09, -6.38870386E-14, -5.84807549E+04, -1.63110488E+01])), note=u'T11/07') species(name=u'C6H12-1', atoms='H:12 C:6', thermo=(NASA([300.00, 1391.00], [-4.88101166E-01, 6.60223990E-02, -4.03430121E-05, 1.23616901E-08, -1.50560345E-12, -7.49399629E+03, 3.12755041E+01]), NASA([1391.00, 5000.00], [ 1.77068656E+01, 2.69421757E-02, -9.19125439E-06, 1.42442840E-09, -8.25377749E-14, -1.41883983E+04, -6.77121636E+01]))) species(name=u'C6H12-2', atoms='H:12 C:6', thermo=(NASA([300.00, 1388.00], [ 2.64795074E-01, 6.14938008E-02, -3.36108501E-05, 8.31993597E-09, -6.42021164E-13, -8.89772499E+03, 2.74114997E+01]), NASA([1388.00, 5000.00], [ 1.72811801E+01, 2.72154214E-02, -9.26717645E-06, 1.43446313E-09, -8.30514585E-14, -1.53826845E+04, -6.59650838E+01]))) species(name=u'C6H12-3', atoms='H:12 C:6', thermo=(NASA([300.00, 1386.00], [-1.72607040E-01, 6.19357715E-02, -3.37261047E-05, 8.23624938E-09, -6.03434172E-13, -8.75056335E+03, 2.90378440E+01]), NASA([1386.00, 5000.00], [ 1.70313735E+01, 2.73270171E-02, -9.28504971E-06, 1.43523149E-09, -8.30182955E-14, -1.53031077E+04, -6.53708588E+01]))) species(name=u'C6H111-3', atoms='H:11 C:6', thermo=(NASA([300.00, 1380.00], [-1.80747803E-01, 6.22067565E-02, -3.63722507E-05, 9.77864452E-09, -8.75066308E-13, 9.24216018E+03, 3.00591380E+01]), NASA([1380.00, 5000.00], [ 1.81062746E+01, 2.41474871E-02, -8.16683437E-06, 1.25923677E-09, -7.27359868E-14, 2.45878515E+03, -6.97527464E+01]))) species(name=u'C6H111-4', atoms='H:11 C:6', thermo=(NASA([300.00, 1393.00], [ 1.15589239E+00, 5.34977768E-02, -2.48120970E-05, 3.38660024E-09, 4.19889741E-13, 1.55875202E+04, 2.71720322E+01]), NASA([1393.00, 5000.00], [ 1.61989292E+01, 2.55342673E-02, -8.67483385E-06, 1.34064100E-09, -7.75312952E-14, 9.67127430E+03, -5.61196642E+01]))) species(name=u'C6H111-5', atoms='H:11 C:6', thermo=(NASA([300.00, 1393.00], [ 1.15589239E+00, 5.34977768E-02, -2.48120970E-05, 3.38660024E-09, 4.19889741E-13, 1.55875202E+04, 2.71720322E+01]), NASA([1393.00, 5000.00], [ 1.61989292E+01, 2.55342673E-02, -8.67483385E-06, 1.34064100E-09, -7.75312952E-14, 9.67127430E+03, -5.61196642E+01]))) species(name=u'C6H111-6', atoms='H:11 C:6', thermo=(NASA([300.00, 1387.00], [ 8.71879475E-02, 6.14727795E-02, -3.75054886E-05, 1.14767733E-08, -1.41643272E-12, 1.71987905E+04, 3.09015588E+01]), NASA([1387.00, 5000.00], [ 1.74644753E+01, 2.47005987E-02, -8.53334148E-06, 1.33367297E-09, -7.77343118E-14, 1.07088778E+04, -6.39032857E+01]))) species(name=u'C6H112-4', atoms='H:11 C:6', thermo=(NASA([300.00, 1388.00], [-8.09214028E-02, 6.00167919E-02, -3.34681107E-05, 8.44580243E-09, -6.67121954E-13, 8.07876099E+03, 2.78967527E+01]), NASA([1388.00, 5000.00], [ 1.68906239E+01, 2.55067554E-02, -8.69671971E-06, 1.34743880E-09, -7.80675027E-14, 1.66448555E+03, -6.50840113E+01]))) species(name=u'C6H112-5', atoms='H:11 C:6', thermo=(NASA([300.00, 1385.00], [ 2.08038945E+00, 4.83569471E-02, -1.72566989E-05, -1.13784525E-09, 1.38654068E-12, 1.41534725E+04, 2.24803229E+01]), NASA([1385.00, 5000.00], [ 1.57816863E+01, 2.57956633E-02, -8.74566769E-06, 1.34977950E-09, -7.79887258E-14, 8.48313934E+03, -5.43988313E+01]))) species(name=u'C6H112-6', atoms='H:11 C:6', thermo=(NASA([300.00, 1385.00], [ 6.38205633E-01, 5.78758020E-02, -3.22194721E-05, 8.38982851E-09, -7.74542374E-13, 1.58248386E+04, 2.79713260E+01]), NASA([1385.00, 5000.00], [ 1.69591869E+01, 2.51413831E-02, -8.68761395E-06, 1.35795747E-09, -7.91556719E-14, 9.53673982E+03, -6.17306897E+01]))) species(name=u'C6H113-1', atoms='H:11 C:6', thermo=(NASA([300.00, 1387.00], [ 2.39410938E-01, 5.82991009E-02, -3.24715921E-05, 8.38108128E-09, -7.27332655E-13, 1.59623764E+04, 3.00781535E+01]), NASA([1387.00, 5000.00], [ 1.63801476E+01, 2.54479755E-02, -8.66105290E-06, 1.34023418E-09, -7.75806403E-14, 9.84382560E+03, -5.83757912E+01]))) species(name=u'C6H12OH-1J2', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1395.00], [ 1.52879690E+00, 7.02411418E-02, -4.39606425E-05, 1.40750120E-08, -1.82860462E-12, -1.77206486E+04, 2.72130211E+01]), NASA([1395.00, 5000.00], [ 2.05219095E+01, 2.85941986E-02, -9.71574333E-06, 1.50154769E-09, -8.68352394E-14, -2.46176531E+04, -7.58039610E+01]))) species(name=u'C6H12OH-2J1', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1403.00], [ 1.12882665E+00, 7.79334290E-02, -5.78628264E-05, 2.29540709E-08, -3.76055142E-12, -1.86725358E+04, 2.64835374E+01]), NASA([1403.00, 5000.00], [ 2.16778753E+01, 2.71851643E-02, -9.13650238E-06, 1.40152530E-09, -8.06255019E-14, -2.55354913E+04, -8.29034809E+01]))) species(name=u'C6H12OH-2J3', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1402.00], [ 1.24040698E+00, 7.41986609E-02, -5.16292083E-05, 1.90231170E-08, -2.89350308E-12, -1.97802722E+04, 2.70192329E+01]), NASA([1402.00, 5000.00], [ 2.08484871E+01, 2.76635202E-02, -9.25462670E-06, 1.41532103E-09, -8.12482889E-14, -2.65002333E+04, -7.79996791E+01]))) species(name=u'C6H12OH-3J2', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1402.00], [ 1.24040698E+00, 7.41986609E-02, -5.16292083E-05, 1.90231170E-08, -2.89350308E-12, -1.97802722E+04, 2.70192329E+01]), NASA([1402.00, 5000.00], [ 2.08484871E+01, 2.76635202E-02, -9.25462670E-06, 1.41532103E-09, -8.12482889E-14, -2.65002333E+04, -7.79996791E+01]))) species(name=u'C6H12OH-3J4', atoms='H:13 C:6 O:1', thermo=(NASA([300.00, 1402.00], [ 1.24040698E+00, 7.41986609E-02, -5.16292083E-05, 1.90231170E-08, -2.89350308E-12, -1.97802722E+04, 2.70192329E+01]), NASA([1402.00, 5000.00], [ 2.08484871E+01, 2.76635202E-02, -9.25462670E-06, 1.41532103E-09, -8.12482889E-14, -2.65002333E+04, -7.79996791E+01]))) species(name=u'C6H12OH-1O2-2', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1404.00], [ 1.21185034E+00, 8.86935209E-02, -6.52629776E-05, 2.48084263E-08, -3.82705801E-12, -3.67836493E+04, 3.06087511E+01]), NASA([1404.00, 5000.00], [ 2.62416220E+01, 2.83873841E-02, -9.64269140E-06, 1.49018659E-09, -8.61823559E-14, -4.52283711E+04, -1.03056223E+02]))) species(name=u'C6H12OH-2O2-1', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1402.00], [ 8.48833477E-01, 8.96057240E-02, -6.76377691E-05, 2.68760659E-08, -4.38117112E-12, -3.67038364E+04, 3.26746588E+01]), NASA([1402.00, 5000.00], [ 2.54686767E+01, 2.90602674E-02, -9.87649038E-06, 1.52670395E-09, -8.83047932E-14, -4.49414723E+04, -9.84561539E+01]))) species(name=u'C6H12OH-2O2-3', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 1.25084224E+00, 9.16687695E-02, -7.30413883E-05, 3.06072325E-08, -5.20205053E-12, -3.88977871E+04, 2.88405166E+01]), NASA([1409.00, 5000.00], [ 2.58464390E+01, 2.81918402E-02, -9.45730022E-06, 1.44892549E-09, -8.32798272E-14, -4.67848660E+04, -1.01026245E+02]))) species(name=u'C6H12OH-3O2-2', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 1.25084224E+00, 9.16687695E-02, -7.30413883E-05, 3.06072325E-08, -5.20205053E-12, -3.88977871E+04, 2.88405166E+01]), NASA([1409.00, 5000.00], [ 2.58464390E+01, 2.81918402E-02, -9.45730022E-06, 1.44892549E-09, -8.32798272E-14, -4.67848660E+04, -1.01026245E+02]))) species(name=u'C6H12OH-3O2-4', atoms='H:13 C:6 O:3', thermo=(NASA([300.00, 1409.00], [ 1.25084224E+00, 9.16687695E-02, -7.30413883E-05, 3.06072325E-08, -5.20205053E-12, -3.88977871E+04, 2.88405166E+01]), NASA([1409.00, 5000.00], [ 2.58464390E+01, 2.81918402E-02, -9.45730022E-06, 1.44892549E-09, -8.32798272E-14, -4.67848660E+04, -1.01026245E+02]))) species(name=u'PC4H9CHO', atoms='H:10 C:5 O:1', thermo=(NASA([300.00, 1383.00], [ 1.55168051E+00, 5.17580624E-02, -2.47521866E-05, 3.39585733E-09, 4.54214964E-13, -3.01104924E+04, 2.25340321E+01]), NASA([1383.00, 5000.00], [ 1.71928366E+01, 2.24205079E-02, -7.66524563E-06, 1.18999819E-09, -6.90481012E-14, -3.62048450E+04, -6.39265450E+01]))) species(name=u'PC4H8CHO-1', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1391.00], [ 8.84469923E-01, 5.26232725E-02, -2.83373818E-05, 5.66303879E-09, -3.63459101E-15, -9.89241254E+03, 2.50250388E+01]), NASA([1391.00, 5000.00], [ 1.73203841E+01, 2.00050584E-02, -6.88462599E-06, 1.07357298E-09, -6.24869113E-14, -1.60879440E+04, -6.51443168E+01]))) species(name=u'PC4H8CHO-2', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1426.00], [ 3.19129086E+00, 3.91487154E-02, -8.88573585E-06, -5.86340400E-09, 2.44961462E-12, -7.02633915E+03, 1.84682536E+01]), NASA([1426.00, 5000.00], [ 1.58456286E+01, 2.08430527E-02, -7.08562851E-06, 1.09605491E-09, -6.34445999E-14, -1.24300179E+04, -5.32908403E+01]))) species(name=u'PC4H8CHO-3', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1426.00], [ 3.19129086E+00, 3.91487154E-02, -8.88573585E-06, -5.86340400E-09, 2.44961462E-12, -7.02633915E+03, 1.84682536E+01]), NASA([1426.00, 5000.00], [ 1.58456286E+01, 2.08430527E-02, -7.08562851E-06, 1.09605491E-09, -6.34445999E-14, -1.24300179E+04, -5.32908403E+01]))) species(name=u'PC4H8CHO-4', atoms='H:9 C:5 O:1', thermo=(NASA([300.00, 1383.00], [ 1.89962807E+00, 4.83598549E-02, -2.37381500E-05, 3.58762168E-09, 3.40201608E-13, -5.38702187E+03, 2.31840311E+01]), NASA([1383.00, 5000.00], [ 1.66333143E+01, 2.03619734E-02, -6.95844731E-06, 1.08002411E-09, -6.26591600E-14, -1.10824930E+04, -5.81167187E+01]))) species(name=u'C6H11-1D3O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1383.00], [ 2.10835922E+00, 6.53603616E-02, -4.08332113E-05, 1.28408111E-08, -1.65145256E-12, -1.36559988E+03, 2.12769181E+01]), NASA([1383.00, 5000.00], [ 2.12331424E+01, 2.48369812E-02, -8.66311197E-06, 1.36270774E-09, -7.97852110E-14, -8.51940477E+03, -8.30721992E+01]))) species(name=u'C6H11-1D4O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1407.00], [ 1.74896641E+00, 6.59595125E-02, -4.28715185E-05, 1.38805462E-08, -1.74690339E-12, -1.75725189E+03, 2.24374197E+01]), NASA([1407.00, 5000.00], [ 2.02215422E+01, 2.43935819E-02, -8.22353442E-06, 1.26435910E-09, -7.28591420E-14, -8.25970727E+03, -7.72129963E+01]))) species(name=u'C6H11-1D5O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1407.00], [ 1.74896641E+00, 6.59595125E-02, -4.28715185E-05, 1.38805462E-08, -1.74690339E-12, -1.75725189E+03, 2.24374197E+01]), NASA([1407.00, 5000.00], [ 2.02215422E+01, 2.43935819E-02, -8.22353442E-06, 1.26435910E-09, -7.28591420E-14, -8.25970727E+03, -7.72129963E+01]))) species(name=u'C6H11-1D6O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1394.00], [ 1.65674953E+00, 6.36239531E-02, -3.67332362E-05, 9.43984310E-09, -7.26849847E-13, 3.56296910E+02, 2.43747538E+01]), NASA([1394.00, 5000.00], [ 2.04129591E+01, 2.48384017E-02, -8.51026795E-06, 1.32292012E-09, -7.68252415E-14, -6.61087614E+03, -7.80582419E+01]))) species(name=u'C6H11-2D1O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1999.00], [ 6.40521825E+00, 4.23558507E-02, -7.63213993E-06, -5.93172496E-09, 2.04790110E-12, -1.07194029E+03, 2.22105053E+00]), NASA([1999.00, 5000.00], [ 1.63147059E+01, 3.08756722E-02, -1.12659286E-05, 1.83193378E-09, -1.09891277E-13, -5.48521972E+03, -5.49439851E+01]))) species(name=u'C6H11-2D4O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1380.00], [ 2.99930917E+00, 6.04876255E-02, -3.38261990E-05, 8.74283850E-09, -7.93336016E-13, -2.79750804E+03, 1.67172352E+01]), NASA([1380.00, 5000.00], [ 2.07337615E+01, 2.52406898E-02, -8.79759458E-06, 1.38318161E-09, -8.09557361E-14, -9.67476730E+03, -8.08901300E+01]))) species(name=u'C6H11-2D5O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1403.00], [ 2.54000411E+00, 6.12908043E-02, -3.59176813E-05, 9.70008242E-09, -8.53771601E-13, -3.16782333E+03, 1.83891887E+01]), NASA([1403.00, 5000.00], [ 1.98339795E+01, 2.46335527E-02, -8.28848420E-06, 1.27278690E-09, -7.32851452E-14, -9.47274334E+03, -7.56901783E+01]))) species(name=u'C6H11-2D6O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1390.00], [ 2.70082133E+00, 5.78441974E-02, -2.89980180E-05, 5.19918235E-09, 1.16017596E-13, -1.08709477E+03, 1.91870295E+01]), NASA([1390.00, 5000.00], [ 1.95292766E+01, 2.55039957E-02, -8.72047811E-06, 1.35366557E-09, -7.85302933E-14, -7.59824209E+03, -7.36136387E+01]))) species(name=u'C6H11-3D1O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1387.00], [ 2.34238003E+00, 5.79452100E-02, -2.86377646E-05, 4.84570137E-09, 2.08901971E-13, -9.52014318E+02, 2.11357667E+01]), NASA([1387.00, 5000.00], [ 1.92747614E+01, 2.56242111E-02, -8.74228366E-06, 1.35514342E-09, -7.85422000E-14, -7.51901058E+03, -7.23056917E+01]))) species(name=u'C6H11-3D2O', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1380.00], [ 2.54762399E+00, 6.07926451E-02, -3.36415232E-05, 8.47505102E-09, -7.17131188E-13, -2.64230465E+03, 1.91434934E+01]), NASA([1380.00, 5000.00], [ 2.03827442E+01, 2.55217123E-02, -8.89072063E-06, 1.39731901E-09, -8.17627196E-14, -9.57080422E+03, -7.90711932E+01]))) species(name=u'NC5H11CO', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1387.00], [ 2.03899694E+00, 5.97834497E-02, -3.08487256E-05, 5.75699235E-09, 8.35477271E-14, -1.45087642E+04, 2.30358058E+01]), NASA([1387.00, 5000.00], [ 2.00712533E+01, 2.47109029E-02, -8.46937882E-06, 1.31698154E-09, -7.65012214E-14, -2.14161547E+04, -7.62093348E+01]))) species(name=u'NC5H10CHO-1', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1393.00], [ 5.78184620E-01, 6.55176768E-02, -3.75505403E-05, 9.10037088E-09, -5.32652119E-13, -1.28157111E+04, 2.81624025E+01]), NASA([1393.00, 5000.00], [ 2.06482100E+01, 2.43700759E-02, -8.38484086E-06, 1.30722981E-09, -7.60729502E-14, -2.02725848E+04, -8.15155501E+01]))) species(name=u'NC5H10CHO-2', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1372.00], [ 2.74720823E+00, 5.26109114E-02, -1.88709415E-05, -2.03156157E-09, 1.85276474E-12, -9.92771663E+03, 2.22524075E+01]), NASA([1372.00, 5000.00], [ 1.91787632E+01, 2.51424561E-02, -8.54947751E-06, 1.32258961E-09, -7.65569904E-14, -1.65995988E+04, -6.96557486E+01]))) species(name=u'NC5H10CHO-3', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1372.00], [ 2.74720823E+00, 5.26109114E-02, -1.88709415E-05, -2.03156157E-09, 1.85276474E-12, -9.92771663E+03, 2.22524075E+01]), NASA([1372.00, 5000.00], [ 1.91787632E+01, 2.51424561E-02, -8.54947751E-06, 1.32258961E-09, -7.65569904E-14, -1.65995988E+04, -6.96557486E+01]))) species(name=u'NC5H10CHO-4', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1372.00], [ 2.74720823E+00, 5.26109114E-02, -1.88709415E-05, -2.03156157E-09, 1.85276474E-12, -9.92771663E+03, 2.22524075E+01]), NASA([1372.00, 5000.00], [ 1.91787632E+01, 2.51424561E-02, -8.54947751E-06, 1.32258961E-09, -7.65569904E-14, -1.65995988E+04, -6.96557486E+01]))) species(name=u'NC5H10CHO-5', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1388.00], [ 1.60690963E+00, 6.12092931E-02, -3.29226741E-05, 7.03661827E-09, -1.96773498E-13, -8.31263906E+03, 2.62561430E+01]), NASA([1388.00, 5000.00], [ 1.99255677E+01, 2.47873156E-02, -8.48543707E-06, 1.31842819E-09, -7.65429548E-14, -1.52547493E+04, -7.42913571E+01]))) species(name=u'C6H10D13', atoms='H:10 C:6', thermo=(NASA([300.00, 1395.00], [-1.48701712E+00, 6.83526916E-02, -5.17682192E-05, 2.10789514E-08, -3.57266133E-12, 4.58162436E+03, 3.34156371E+01]), NASA([1395.00, 5000.00], [ 1.69088929E+01, 2.30881104E-02, -7.89077821E-06, 1.22430123E-09, -7.09963130E-14, -1.64475595E+03, -6.46806187E+01]))) species(name=u'C6H10D24', atoms='H:10 C:6', thermo=(NASA([300.00, 1393.00], [-3.63783422E-01, 6.36719104E-02, -4.53090160E-05, 1.73368393E-08, -2.79133016E-12, 3.04087286E+03, 2.75469470E+01]), NASA([1393.00, 5000.00], [ 1.67662657E+01, 2.32109616E-02, -7.93355119E-06, 1.23101995E-09, -7.13892514E-14, -2.93324539E+03, -6.44104411E+01]))) species(name=u'C6H101-5', atoms='H:10 C:6', thermo=(NASA([300.00, 1413.00], [-1.01375402E+00, 6.38242808E-02, -4.40653860E-05, 1.58295163E-08, -2.30830701E-12, 7.94033696E+03, 3.25056094E+01]), NASA([1413.00, 5000.00], [ 1.60456030E+01, 2.34774145E-02, -7.85797929E-06, 1.20200542E-09, -6.90100029E-14, 2.11899382E+03, -5.88452460E+01])), note=u'4/12/13THERM') species(name=u'C6H9-A', atoms='H:9 C:6', thermo=(NASA([300.00, 1400.00], [-2.66715213E+00, 7.26196475E-02, -6.05323920E-05, 2.66000571E-08, -4.74613408E-12, 2.64415017E+04, 4.02220332E+01]), NASA([1400.00, 5000.00], [ 1.70842767E+01, 2.08842788E-02, -7.14529004E-06, 1.10943563E-09, -6.43676989E-14, 2.01040204E+04, -6.39326012E+01])), note=u'12/5/12THERM') species(name=u'NC7H16', atoms='H:16 C:7', thermo=(NASA([300.00, 1395.00], [-9.08407323E-01, 8.52753530E-02, -5.25668671E-05, 1.62954250E-08, -2.01050130E-12, -2.57434808E+04, 3.38295611E+01]), NASA([1395.00, 5000.00], [ 2.25012314E+01, 3.46122447E-02, -1.18043982E-05, 1.82894500E-09, -1.05955678E-13, -3.43062239E+04, -9.33711818E+01]))) species(name=u'C7H15-1', atoms='H:15 C:7', thermo=(NASA([300.00, 1395.00], [-5.22253662E-01, 8.16834621E-02, -5.13242874E-05, 1.64263255E-08, -2.12850251E-12, -1.02468974E+03, 3.50045259E+01]), NASA([1395.00, 5000.00], [ 2.18654648E+01, 3.27099467E-02, -1.11707195E-05, 1.73230780E-09, -1.00418683E-13, -9.16995934E+03, -8.64724252E+01]))) species(name=u'C7H15-2', atoms='H:15 C:7', thermo=(NASA([300.00, 1396.00], [ 3.97035978E-01, 7.41511374E-02, -3.83235778E-05, 7.74076842E-09, -1.21846705E-13, -2.61270661E+03, 3.19805516E+01]), NASA([1396.00, 5000.00], [ 2.14174224E+01, 3.28392073E-02, -1.11628188E-05, 1.72585155E-09, -9.98390142E-14, -1.06455467E+04, -8.35962465E+01]))) species(name=u'C7H15-3', atoms='H:15 C:7', thermo=(NASA([300.00, 1396.00], [ 3.97035978E-01, 7.41511374E-02, -3.83235778E-05, 7.74076842E-09, -1.21846705E-13, -2.61270661E+03, 3.19805516E+01]), NASA([1396.00, 5000.00], [ 2.14174224E+01, 3.28392073E-02, -1.11628188E-05, 1.72585155E-09, -9.98390142E-14, -1.06455467E+04, -8.35962465E+01]))) species(name=u'C7H15-4', atoms='H:15 C:7', thermo=(NASA([300.00, 1396.00], [ 3.97035978E-01, 7.41511374E-02, -3.83235778E-05, 7.74076842E-09, -1.21846705E-13, -2.61270661E+03, 3.12910700E+01]), NASA([1396.00, 5000.00], [ 2.14174224E+01, 3.28392073E-02, -1.11628188E-05, 1.72585155E-09, -9.98390142E-14, -1.06455467E+04, -8.42857282E+01]))) species(name=u'C7H15OOH-1', atoms='H:16 C:7 O:2', thermo=(NASA([300.00, 1393.00], [ 2.44103755E-02, 9.72280184E-02, -6.48026839E-05, 2.19866894E-08, -3.02783193E-12, -3.58214014E+04, 3.54617251E+01]), NASA([1393.00, 5000.00], [ 2.79204752E+01, 3.47496458E-02, -1.19627560E-05, 1.86536439E-09, -1.08554328E-13, -4.57936217E+04, -1.15336506E+02]))) species(name=u'C7H15OOH-2', atoms='H:16 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 4.26850488E-01, 9.92387786E-02, -6.99733098E-05, 2.55385488E-08, -3.80729481E-12, -3.80148806E+04, 3.16318606E+01]), NASA([1400.00, 5000.00], [ 2.83104576E+01, 3.39515981E-02, -1.15841285E-05, 1.79549391E-09, -1.04049983E-13, -4.76576895E+04, -1.18022294E+02]))) species(name=u'C7H15OOH-3', atoms='H:16 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 4.26850488E-01, 9.92387786E-02, -6.99733098E-05, 2.55385488E-08, -3.80729481E-12, -3.80148806E+04, 3.16318606E+01]), NASA([1400.00, 5000.00], [ 2.83104576E+01, 3.39515981E-02, -1.15841285E-05, 1.79549391E-09, -1.04049983E-13, -4.76576895E+04, -1.18022294E+02]))) species(name=u'C7H15OOH-4', atoms='H:16 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 4.26850488E-01, 9.92387786E-02, -6.99733098E-05, 2.55385488E-08, -3.80729481E-12, -3.80148806E+04, 3.09423790E+01]), NASA([1400.00, 5000.00], [ 2.83104576E+01, 3.39515981E-02, -1.15841285E-05, 1.79549391E-09, -1.04049983E-13, -4.76576895E+04, -1.18711776E+02]))) species(name=u'C7H15-1O2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1392.00], [ 8.36337744E-01, 9.12081598E-02, -5.96066427E-05, 1.97488007E-08, -2.64615990E-12, -1.91440702E+04, 3.21770108E+01]), NASA([1392.00, 5000.00], [ 2.69033908E+01, 3.34773175E-02, -1.15204570E-05, 1.79592321E-09, -1.04493268E-13, -2.85365673E+04, -1.08980069E+02]))) species(name=u'C7H15-2O2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1399.00], [ 1.20198260E+00, 9.33836346E-02, -6.50845852E-05, 2.35152589E-08, -3.47595547E-12, -2.13315851E+04, 2.85195439E+01]), NASA([1399.00, 5000.00], [ 2.72644843E+01, 3.26945656E-02, -1.11450170E-05, 1.72632915E-09, -9.99959530E-14, -3.03857809E+04, -1.11491892E+02]))) species(name=u'C7H15-3O2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1399.00], [ 1.20198260E+00, 9.33836346E-02, -6.50845852E-05, 2.35152589E-08, -3.47595547E-12, -2.13315851E+04, 2.85195439E+01]), NASA([1399.00, 5000.00], [ 2.72644843E+01, 3.26945656E-02, -1.11450170E-05, 1.72632915E-09, -9.99959530E-14, -3.03857809E+04, -1.11491892E+02]))) species(name=u'C7H15-4O2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1399.00], [ 1.20198260E+00, 9.33836346E-02, -6.50845852E-05, 2.35152589E-08, -3.47595547E-12, -2.13315851E+04, 2.78300623E+01]), NASA([1399.00, 5000.00], [ 2.72644843E+01, 3.26945656E-02, -1.11450170E-05, 1.72632915E-09, -9.99959530E-14, -3.03857809E+04, -1.12181374E+02]))) species(name=u'C7H15-1O', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1396.00], [ 1.08712676E+00, 8.37177054E-02, -4.99666505E-05, 1.38344242E-08, -1.30534462E-12, -1.78779963E+04, 2.82643327E+01]), NASA([1396.00, 5000.00], [ 2.54635504E+01, 3.22254199E-02, -1.10128382E-05, 1.70895056E-09, -9.91208953E-14, -2.68244738E+04, -1.04477256E+02]))) species(name=u'C7H15-2O', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1404.00], [ 1.24372086E+00, 8.52381806E-02, -5.46532468E-05, 1.74130635E-08, -2.15461900E-12, -1.99857138E+04, 2.61409435E+01]), NASA([1404.00, 5000.00], [ 2.51497576E+01, 3.20423962E-02, -1.08501319E-05, 1.67316908E-09, -9.66167291E-14, -2.84846401E+04, -1.03072531E+02]))) species(name=u'C7H15-3O', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1404.00], [ 1.24372086E+00, 8.52381806E-02, -5.46532468E-05, 1.74130635E-08, -2.15461900E-12, -1.99857138E+04, 2.61409435E+01]), NASA([1404.00, 5000.00], [ 2.51497576E+01, 3.20423962E-02, -1.08501319E-05, 1.67316908E-09, -9.66167291E-14, -2.84846401E+04, -1.03072531E+02]))) species(name=u'C7H15-4O', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1404.00], [ 1.24372086E+00, 8.52381806E-02, -5.46532468E-05, 1.74130635E-08, -2.15461900E-12, -1.99857138E+04, 2.54514619E+01]), NASA([1404.00, 5000.00], [ 2.51497576E+01, 3.20423962E-02, -1.08501319E-05, 1.67316908E-09, -9.66167291E-14, -2.84846401E+04, -1.03762012E+02]))) species(name=u'C7H14OOH1-2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1392.00], [ 2.05850536E+00, 8.70775096E-02, -5.55512656E-05, 1.78824057E-08, -2.31482549E-12, -1.27240467E+04, 2.80673449E+01]), NASA([1392.00, 5000.00], [ 2.67171408E+01, 3.31297539E-02, -1.13820614E-05, 1.77234804E-09, -1.03039297E-13, -2.16844611E+04, -1.05713265E+02]))) species(name=u'C7H14OOH1-3', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1396.00], [ 1.63529329E+00, 8.52179548E-02, -5.10436504E-05, 1.44161078E-08, -1.44169760E-12, -1.27398444E+04, 3.14605052E+01]), NASA([1396.00, 5000.00], [ 2.61247110E+01, 3.33101840E-02, -1.13748810E-05, 1.76415357E-09, -1.02280823E-13, -2.17289232E+04, -1.01864981E+02]))) species(name=u'C7H14OOH1-4', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1396.00], [ 1.63529329E+00, 8.52179548E-02, -5.10436504E-05, 1.44161078E-08, -1.44169760E-12, -1.27398444E+04, 3.14605052E+01]), NASA([1396.00, 5000.00], [ 2.61247110E+01, 3.33101840E-02, -1.13748810E-05, 1.76415357E-09, -1.02280823E-13, -2.17289232E+04, -1.01864981E+02]))) species(name=u'C7H14OOH1-5', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1396.00], [ 1.63529329E+00, 8.52179548E-02, -5.10436504E-05, 1.44161078E-08, -1.44169760E-12, -1.27398444E+04, 3.14605052E+01]), NASA([1396.00, 5000.00], [ 2.61247110E+01, 3.33101840E-02, -1.13748810E-05, 1.76415357E-09, -1.02280823E-13, -2.17289232E+04, -1.01864981E+02]))) species(name=u'C7H14OOH2-1', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 1.28356907E+00, 9.44955667E-02, -6.71910982E-05, 2.46830552E-08, -3.69644605E-12, -1.34221407E+04, 2.98300713E+01]), NASA([1400.00, 5000.00], [ 2.79788938E+01, 3.17340951E-02, -1.08300553E-05, 1.67892063E-09, -9.73081404E-14, -2.26191550E+04, -1.13340193E+02]))) species(name=u'C7H14OOH2-3', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 2.37029828E+00, 8.95430479E-02, -6.16372659E-05, 2.20878637E-08, -3.24866065E-12, -1.49038443E+04, 2.46535755E+01]), NASA([1400.00, 5000.00], [ 2.70174196E+01, 3.23668637E-02, -1.10064699E-05, 1.70200278E-09, -9.84688459E-14, -2.34973718E+04, -1.07846478E+02]))) species(name=u'C7H14OOH2-4', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1405.00], [ 1.97904247E+00, 8.76230614E-02, -5.70967697E-05, 1.86207763E-08, -2.37904286E-12, -1.49267710E+04, 2.78812322E+01]), NASA([1405.00, 5000.00], [ 2.64783436E+01, 3.24715176E-02, -1.09678712E-05, 1.68846547E-09, -9.73849101E-14, -2.35623223E+04, -1.04295327E+02]))) species(name=u'C7H14OOH2-5', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1405.00], [ 1.97904247E+00, 8.76230614E-02, -5.70967697E-05, 1.86207763E-08, -2.37904286E-12, -1.49267710E+04, 2.78812322E+01]), NASA([1405.00, 5000.00], [ 2.64783436E+01, 3.24715176E-02, -1.09678712E-05, 1.68846547E-09, -9.73849101E-14, -2.35623223E+04, -1.04295327E+02]))) species(name=u'C7H14OOH2-6', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1405.00], [ 1.97904247E+00, 8.76230614E-02, -5.70967697E-05, 1.86207763E-08, -2.37904286E-12, -1.49267710E+04, 2.78812322E+01]), NASA([1405.00, 5000.00], [ 2.64783436E+01, 3.24715176E-02, -1.09678712E-05, 1.68846547E-09, -9.73849101E-14, -2.35623223E+04, -1.04295327E+02]))) species(name=u'C7H14OOH3-1', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1401.00], [ 7.83262392E-01, 9.58377482E-02, -6.90031735E-05, 2.57734796E-08, -3.93245841E-12, -1.32935004E+04, 3.22410995E+01]), NASA([1401.00, 5000.00], [ 2.77319787E+01, 3.19075024E-02, -1.08816708E-05, 1.68610984E-09, -9.76912162E-14, -2.25232133E+04, -1.12089257E+02]))) species(name=u'C7H14OOH3-2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 2.37029828E+00, 8.95430479E-02, -6.16372659E-05, 2.20878637E-08, -3.24866065E-12, -1.49038443E+04, 2.46535755E+01]), NASA([1400.00, 5000.00], [ 2.70174196E+01, 3.23668637E-02, -1.10064699E-05, 1.70200278E-09, -9.84688459E-14, -2.34973718E+04, -1.07846478E+02]))) species(name=u'C7H14OOH3-4', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 2.37029828E+00, 8.95430479E-02, -6.16372659E-05, 2.20878637E-08, -3.24866065E-12, -1.49038443E+04, 2.46535755E+01]), NASA([1400.00, 5000.00], [ 2.70174196E+01, 3.23668637E-02, -1.10064699E-05, 1.70200278E-09, -9.84688459E-14, -2.34973718E+04, -1.07846478E+02]))) species(name=u'C7H14OOH3-5', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1405.00], [ 1.97904247E+00, 8.76230614E-02, -5.70967697E-05, 1.86207763E-08, -2.37904286E-12, -1.49267710E+04, 2.78812322E+01]), NASA([1405.00, 5000.00], [ 2.64783436E+01, 3.24715176E-02, -1.09678712E-05, 1.68846547E-09, -9.73849101E-14, -2.35623223E+04, -1.04295327E+02]))) species(name=u'C7H14OOH3-6', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1405.00], [ 1.97904247E+00, 8.76230614E-02, -5.70967697E-05, 1.86207763E-08, -2.37904286E-12, -1.49267710E+04, 2.78812322E+01]), NASA([1405.00, 5000.00], [ 2.64783436E+01, 3.24715176E-02, -1.09678712E-05, 1.68846547E-09, -9.73849101E-14, -2.35623223E+04, -1.04295327E+02]))) species(name=u'C7H14OOH3-7', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1401.00], [ 7.83262392E-01, 9.58377482E-02, -6.90031735E-05, 2.57734796E-08, -3.93245841E-12, -1.32935004E+04, 3.22410995E+01]), NASA([1401.00, 5000.00], [ 2.77319787E+01, 3.19075024E-02, -1.08816708E-05, 1.68610984E-09, -9.76912162E-14, -2.25232133E+04, -1.12089257E+02]))) species(name=u'C7H14OOH4-1', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1401.00], [ 7.83262392E-01, 9.58377482E-02, -6.90031735E-05, 2.57734796E-08, -3.93245841E-12, -1.32935004E+04, 3.22410995E+01]), NASA([1401.00, 5000.00], [ 2.77319787E+01, 3.19075024E-02, -1.08816708E-05, 1.68610984E-09, -9.76912162E-14, -2.25232133E+04, -1.12089257E+02]))) species(name=u'C7H14OOH4-2', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1405.00], [ 1.97904247E+00, 8.76230614E-02, -5.70967697E-05, 1.86207763E-08, -2.37904286E-12, -1.49267710E+04, 2.78812322E+01]), NASA([1405.00, 5000.00], [ 2.64783436E+01, 3.24715176E-02, -1.09678712E-05, 1.68846547E-09, -9.73849101E-14, -2.35623223E+04, -1.04295327E+02]))) species(name=u'C7H14OOH4-3', atoms='H:15 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 2.37029828E+00, 8.95430479E-02, -6.16372659E-05, 2.20878637E-08, -3.24866065E-12, -1.49038443E+04, 2.46535755E+01]), NASA([1400.00, 5000.00], [ 2.70174196E+01, 3.23668637E-02, -1.10064699E-05, 1.70200278E-09, -9.84688459E-14, -2.34973718E+04, -1.07846478E+02]))) species(name=u'C7H14O1-2', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1414.00], [-5.32362173E+00, 1.03536759E-01, -7.88387549E-05, 3.06348713E-08, -4.76815463E-12, -2.35540552E+04, 5.53222747E+01]), NASA([1414.00, 5000.00], [ 2.43145945E+01, 3.05362342E-02, -1.03132608E-05, 1.58780422E-09, -9.15904778E-14, -3.33186148E+04, -1.02260982E+02]))) species(name=u'C7H14O1-3', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1411.00], [-8.99658143E+00, 1.15164182E-01, -9.39167665E-05, 3.95269170E-08, -6.68442035E-12, -2.37349113E+04, 7.21047219E+01]), NASA([1411.00, 5000.00], [ 2.32391552E+01, 3.18991975E-02, -1.07865989E-05, 1.66184086E-09, -9.59019930E-14, -3.40230033E+04, -9.80085962E+01]))) species(name=u'C7H14O1-4', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1411.00], [-1.10425162E+01, 1.19583872E-01, -9.73297786E-05, 4.07542947E-08, -6.84722710E-12, -3.33740756E+04, 8.15634374E+01]), NASA([1411.00, 5000.00], [ 2.26496238E+01, 3.28076656E-02, -1.10970702E-05, 1.71006751E-09, -9.87026466E-14, -4.41375876E+04, -9.63003234E+01]))) species(name=u'C7H14O1-5', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1429.00], [-9.23164267E+00, 1.12801180E-01, -8.78296182E-05, 3.48128430E-08, -5.48602715E-12, -3.58292882E+04, 6.81950662E+01]), NASA([1429.00, 5000.00], [ 2.26509224E+01, 3.23685081E-02, -1.07631924E-05, 1.63960080E-09, -9.38766936E-14, -4.60716250E+04, -1.00525149E+02]))) species(name=u'C7H14O2-3', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1420.00], [-5.31868836E+00, 1.06158040E-01, -8.41395170E-05, 3.40790710E-08, -5.51100667E-12, -2.56598409E+04, 5.37630569E+01]), NASA([1420.00, 5000.00], [ 2.47276035E+01, 2.97928117E-02, -9.97261716E-06, 1.52606375E-09, -8.76548896E-14, -3.52945321E+04, -1.05104871E+02]))) species(name=u'C7H14O2-4', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1416.00], [-8.80206542E+00, 1.16925403E-01, -9.81273461E-05, 4.23712468E-08, -7.30427734E-12, -2.58674984E+04, 6.96783672E+01]), NASA([1416.00, 5000.00], [ 2.35365148E+01, 3.12183029E-02, -1.04591524E-05, 1.60125267E-09, -9.19956880E-14, -3.59381940E+04, -1.00150342E+02]))) species(name=u'C7H14O2-5', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1417.00], [-1.08488923E+01, 1.21379949E-01, -1.01643749E-04, 4.36787302E-08, -7.48641956E-12, -3.55071817E+04, 7.91356992E+01]), NASA([1417.00, 5000.00], [ 2.29362709E+01, 3.21249586E-02, -1.07666560E-05, 1.64877736E-09, -9.47459639E-14, -4.60441457E+04, -9.83699162E+01]))) species(name=u'C7H14O2-6', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1414.00], [-1.17914477E+01, 1.24658462E-01, -1.04127805E-04, 4.45024217E-08, -7.58843403E-12, -3.74954472E+04, 7.82418086E+01]), NASA([1414.00, 5000.00], [ 2.33853289E+01, 3.24477746E-02, -1.09392447E-05, 1.68205180E-09, -9.69385365E-14, -4.85465412E+04, -1.06845116E+02]))) species(name=u'C7H14O3-4', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1420.00], [-5.31868836E+00, 1.06158040E-01, -8.41395170E-05, 3.40790710E-08, -5.51100667E-12, -2.56598409E+04, 5.37630569E+01]), NASA([1420.00, 5000.00], [ 2.47276035E+01, 2.97928117E-02, -9.97261716E-06, 1.52606375E-09, -8.76548896E-14, -3.52945321E+04, -1.05104871E+02]))) species(name=u'C7H14O3-5', atoms='H:14 C:7 O:1', thermo=(NASA([300.00, 1416.00], [-8.80206542E+00, 1.16925403E-01, -9.81273461E-05, 4.23712468E-08, -7.30427734E-12, -2.58674984E+04, 6.89888856E+01]), NASA([1416.00, 5000.00], [ 2.35365148E+01, 3.12183029E-02, -1.04591524E-05, 1.60125267E-09, -9.19956880E-14, -3.59381940E+04, -1.00839824E+02]))) species(name=u'C7H14OOH1-2O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH1-3O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH1-4O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH1-5O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH2-1O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH2-3O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH2-4O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH2-5O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH2-6O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH3-1O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH3-2O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH3-4O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH3-5O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH3-6O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH3-7O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH4-1O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.32043086E+00, 1.02080359E-01, -6.80665886E-05, 2.17353894E-08, -2.61149960E-12, -3.13880160E+04, 2.90263218E+01]), NASA([1394.00, 5000.00], [ 3.39461015E+01, 3.20348143E-02, -1.10936268E-05, 1.73715155E-09, -1.01404253E-13, -4.26242723E+04, -1.41965954E+02]))) species(name=u'C7H14OOH4-2O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H14OOH4-3O2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1401.00], [ 2.10052868E+00, 1.04869368E-01, -7.84344393E-05, 3.05606489E-08, -4.86428857E-12, -3.33943428E+04, 2.86976000E+01]), NASA([1401.00, 5000.00], [ 3.15622698E+01, 3.32979030E-02, -1.13556840E-05, 1.75955945E-09, -1.01947462E-13, -4.33174833E+04, -1.28497441E+02]))) species(name=u'C7H13Q12-3', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q12-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q12-5', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q12-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q13-2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q13-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q13-5', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q13-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q13-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1395.00], [ 1.89525081E+00, 1.04616690E-01, -7.21233992E-05, 2.40840687E-08, -3.08867509E-12, -2.33506075E+04, 3.27605224E+01]), NASA([1395.00, 5000.00], [ 3.44248733E+01, 3.12441717E-02, -1.08303079E-05, 1.69706292E-09, -9.91120837E-14, -3.47650019E+04, -1.42631701E+02]))) species(name=u'C7H13Q14-2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q14-3', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q14-5', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q14-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q14-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1395.00], [ 1.89525081E+00, 1.04616690E-01, -7.21233992E-05, 2.40840687E-08, -3.08867509E-12, -2.33506075E+04, 3.27605224E+01]), NASA([1395.00, 5000.00], [ 3.44248733E+01, 3.12441717E-02, -1.08303079E-05, 1.69706292E-09, -9.91120837E-14, -3.47650019E+04, -1.42631701E+02]))) species(name=u'C7H13Q15-2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q15-3', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1407.00], [ 3.55376575E+00, 9.74103166E-02, -6.74682103E-05, 2.36573747E-08, -3.31219515E-12, -2.51150477E+04, 2.57349644E+01]), NASA([1407.00, 5000.00], [ 3.13693154E+01, 3.29404356E-02, -1.12115259E-05, 1.73492810E-09, -1.00428410E-13, -3.47328736E+04, -1.23673782E+02]))) species(name=u'C7H13Q15-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q15-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1394.00], [ 2.55872874E+00, 9.88765291E-02, -6.80387144E-05, 2.39672496E-08, -3.44171664E-12, -2.46878137E+04, 3.03911152E+01]), NASA([1394.00, 5000.00], [ 3.11104496E+01, 3.37811838E-02, -1.16385576E-05, 1.81582953E-09, -1.05714699E-13, -3.47682853E+04, -1.23525460E+02]))) species(name=u'C7H13Q15-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1395.00], [ 1.89525081E+00, 1.04616690E-01, -7.21233992E-05, 2.40840687E-08, -3.08867509E-12, -2.33506075E+04, 3.27605224E+01]), NASA([1395.00, 5000.00], [ 3.44248733E+01, 3.12441717E-02, -1.08303079E-05, 1.69706292E-09, -9.91120837E-14, -3.47650019E+04, -1.42631701E+02]))) species(name=u'C7H13Q23-1', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1400.00], [ 2.08757887E+00, 1.05155888E-01, -7.90124539E-05, 3.08131621E-08, -4.89988490E-12, -2.54318081E+04, 3.07326377E+01]), NASA([1400.00, 5000.00], [ 3.19365916E+01, 3.26878147E-02, -1.11748567E-05, 1.73444372E-09, -1.00611702E-13, -3.54856308E+04, -1.28537832E+02]))) species(name=u'C7H13Q23-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q23-5', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1416.00], [ 3.77629806E+00, 1.00155840E-01, -7.38628861E-05, 2.80031971E-08, -4.26969253E-12, -2.72782158E+04, 2.27588147E+01]), NASA([1416.00, 5000.00], [ 3.17324687E+01, 3.20828367E-02, -1.07959105E-05, 1.65770544E-09, -9.54361624E-14, -3.65784644E+04, -1.26177142E+02]))) species(name=u'C7H13Q23-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1416.00], [ 3.77629806E+00, 1.00155840E-01, -7.38628861E-05, 2.80031971E-08, -4.26969253E-12, -2.72782158E+04, 2.27588147E+01]), NASA([1416.00, 5000.00], [ 3.17324687E+01, 3.20828367E-02, -1.07959105E-05, 1.65770544E-09, -9.54361624E-14, -3.65784644E+04, -1.26177142E+02]))) species(name=u'C7H13Q23-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1402.00], [ 1.64292424E+00, 1.07100207E-01, -8.19867837E-05, 3.26301624E-08, -5.28865286E-12, -2.53376189E+04, 3.26925968E+01]), NASA([1402.00, 5000.00], [ 3.18911575E+01, 3.26442534E-02, -1.11416465E-05, 1.72736491E-09, -1.00122806E-13, -3.54199828E+04, -1.28339693E+02]))) species(name=u'C7H13Q24-1', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1400.00], [ 2.08757887E+00, 1.05155888E-01, -7.90124539E-05, 3.08131621E-08, -4.89988490E-12, -2.54318081E+04, 3.07326377E+01]), NASA([1400.00, 5000.00], [ 3.19365916E+01, 3.26878147E-02, -1.11748567E-05, 1.73444372E-09, -1.00611702E-13, -3.54856308E+04, -1.28537832E+02]))) species(name=u'C7H13Q24-3', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q24-5', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q24-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1416.00], [ 3.77629806E+00, 1.00155840E-01, -7.38628861E-05, 2.80031971E-08, -4.26969253E-12, -2.72782158E+04, 2.27588147E+01]), NASA([1416.00, 5000.00], [ 3.17324687E+01, 3.20828367E-02, -1.07959105E-05, 1.65770544E-09, -9.54361624E-14, -3.65784644E+04, -1.26177142E+02]))) species(name=u'C7H13Q24-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1402.00], [ 1.64292424E+00, 1.07100207E-01, -8.19867837E-05, 3.26301624E-08, -5.28865286E-12, -2.53376189E+04, 3.26925968E+01]), NASA([1402.00, 5000.00], [ 3.18911575E+01, 3.26442534E-02, -1.11416465E-05, 1.72736491E-09, -1.00122806E-13, -3.54199828E+04, -1.28339693E+02]))) species(name=u'C7H13Q25-1', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1400.00], [ 2.08757887E+00, 1.05155888E-01, -7.90124539E-05, 3.08131621E-08, -4.89988490E-12, -2.54318081E+04, 3.07326377E+01]), NASA([1400.00, 5000.00], [ 3.19365916E+01, 3.26878147E-02, -1.11748567E-05, 1.73444372E-09, -1.00611702E-13, -3.54856308E+04, -1.28537832E+02]))) species(name=u'C7H13Q25-3', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q25-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q25-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q25-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1402.00], [ 1.64292424E+00, 1.07100207E-01, -8.19867837E-05, 3.26301624E-08, -5.28865286E-12, -2.53376189E+04, 3.26925968E+01]), NASA([1402.00, 5000.00], [ 3.18911575E+01, 3.26442534E-02, -1.11416465E-05, 1.72736491E-09, -1.00122806E-13, -3.54199828E+04, -1.28339693E+02]))) species(name=u'C7H13Q26-1', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1400.00], [ 2.08757887E+00, 1.05155888E-01, -7.90124539E-05, 3.08131621E-08, -4.89988490E-12, -2.54318081E+04, 3.07326377E+01]), NASA([1400.00, 5000.00], [ 3.19365916E+01, 3.26878147E-02, -1.11748567E-05, 1.73444372E-09, -1.00611702E-13, -3.54856308E+04, -1.28537832E+02]))) species(name=u'C7H13Q26-3', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q26-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1416.00], [ 3.77629806E+00, 1.00155840E-01, -7.38628861E-05, 2.80031971E-08, -4.26969253E-12, -2.72782158E+04, 2.20693331E+01]), NASA([1416.00, 5000.00], [ 3.17324687E+01, 3.20828367E-02, -1.07959105E-05, 1.65770544E-09, -9.54361624E-14, -3.65784644E+04, -1.26866623E+02]))) species(name=u'C7H13Q34-1', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1402.00], [ 1.64292424E+00, 1.07100207E-01, -8.19867837E-05, 3.26301624E-08, -5.28865286E-12, -2.53376189E+04, 3.26925968E+01]), NASA([1402.00, 5000.00], [ 3.18911575E+01, 3.26442534E-02, -1.11416465E-05, 1.72736491E-09, -1.00122806E-13, -3.54199828E+04, -1.28339693E+02]))) species(name=u'C7H13Q34-2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q34-5', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q34-6', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1416.00], [ 3.77629806E+00, 1.00155840E-01, -7.38628861E-05, 2.80031971E-08, -4.26969253E-12, -2.72782158E+04, 2.27588147E+01]), NASA([1416.00, 5000.00], [ 3.17324687E+01, 3.20828367E-02, -1.07959105E-05, 1.65770544E-09, -9.54361624E-14, -3.65784644E+04, -1.26177142E+02]))) species(name=u'C7H13Q34-7', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1402.00], [ 1.64292424E+00, 1.07100207E-01, -8.19867837E-05, 3.26301624E-08, -5.28865286E-12, -2.53376189E+04, 3.26925968E+01]), NASA([1402.00, 5000.00], [ 3.18911575E+01, 3.26442534E-02, -1.11416465E-05, 1.72736491E-09, -1.00122806E-13, -3.54199828E+04, -1.28339693E+02]))) species(name=u'C7H13Q35-1', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1402.00], [ 1.64292424E+00, 1.07100207E-01, -8.19867837E-05, 3.26301624E-08, -5.28865286E-12, -2.53376189E+04, 3.26925968E+01]), NASA([1402.00, 5000.00], [ 3.18911575E+01, 3.26442534E-02, -1.11416465E-05, 1.72736491E-09, -1.00122806E-13, -3.54199828E+04, -1.28339693E+02]))) species(name=u'C7H13Q35-2', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.66779367E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.26588613E+02]))) species(name=u'C7H13Q35-4', atoms='H:15 C:7 O:4', thermo=(NASA([300.00, 1399.00], [ 2.95741692E+00, 1.00416665E-01, -7.20377682E-05, 2.66760295E-08, -4.02711692E-12, -2.68680327E+04, 2.59884551E+01]), NASA([1399.00, 5000.00], [ 3.15454850E+01, 3.30379900E-02, -1.12996215E-05, 1.75433144E-09, -1.01786375E-13, -3.67028604E+04, -1.27278094E+02]))) species(name=u'C7KET12', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1390.00], [-2.02242043E+00, 1.12821844E-01, -8.98095474E-05, 3.63816839E-08, -5.94859432E-12, -4.60022679E+04, 4.68313970E+01]), NASA([1390.00, 5000.00], [ 3.21223692E+01, 2.88333382E-02, -9.97575694E-06, 1.56155835E-09, -9.11448835E-14, -5.73768969E+04, -1.34951154E+02]))) species(name=u'C7KET13', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1402.00], [ 2.41898199E+00, 9.14834081E-02, -6.19852852E-05, 2.08525236E-08, -2.74537474E-12, -4.82605221E+04, 2.51567336E+01]), NASA([1402.00, 5000.00], [ 2.91813264E+01, 3.06159792E-02, -1.04267352E-05, 1.61442722E-09, -9.34999392E-14, -5.76128277E+04, -1.18979172E+02]))) species(name=u'C7KET14', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1402.00], [ 2.41898199E+00, 9.14834081E-02, -6.19852852E-05, 2.08525236E-08, -2.74537474E-12, -4.82605221E+04, 2.51567336E+01]), NASA([1402.00, 5000.00], [ 2.91813264E+01, 3.06159792E-02, -1.04267352E-05, 1.61442722E-09, -9.34999392E-14, -5.76128277E+04, -1.18979172E+02]))) species(name=u'C7KET15', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1402.00], [ 2.41898199E+00, 9.14834081E-02, -6.19852852E-05, 2.08525236E-08, -2.74537474E-12, -4.82605221E+04, 2.51567336E+01]), NASA([1402.00, 5000.00], [ 2.91813264E+01, 3.06159792E-02, -1.04267352E-05, 1.61442722E-09, -9.34999392E-14, -5.76128277E+04, -1.18979172E+02]))) species(name=u'C7KET21', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1389.00], [-9.11013275E-01, 1.05401720E-01, -7.90340286E-05, 2.95805586E-08, -4.39236203E-12, -4.77018288E+04, 4.27222446E+01]), NASA([1389.00, 5000.00], [ 3.14444661E+01, 2.82938404E-02, -9.56190743E-06, 1.47466499E-09, -8.52261942E-14, -5.86177087E+04, -1.30228931E+02]))) species(name=u'C7KET23', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1389.00], [-1.30311497E+00, 1.08994337E-01, -8.63150634E-05, 3.48894872E-08, -5.68162568E-12, -4.98340952E+04, 4.35554482E+01]), NASA([1389.00, 5000.00], [ 3.12382757E+01, 2.85248727E-02, -9.65119985E-06, 1.48938978E-09, -8.61088842E-14, -6.05952490E+04, -1.29479139E+02]))) species(name=u'C7KET24', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08590825E+00, 8.80932737E-02, -5.96048275E-05, 2.03540139E-08, -2.74781807E-12, -5.20881665E+04, 2.20900858E+01]), NASA([1407.00, 5000.00], [ 2.78320035E+01, 3.10208344E-02, -1.04056155E-05, 1.59462341E-09, -9.16859524E-14, -6.06431441E+04, -1.10882439E+02]))) species(name=u'C7KET25', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08590825E+00, 8.80932737E-02, -5.96048275E-05, 2.03540139E-08, -2.74781807E-12, -5.20881665E+04, 2.20900858E+01]), NASA([1407.00, 5000.00], [ 2.78320035E+01, 3.10208344E-02, -1.04056155E-05, 1.59462341E-09, -9.16859524E-14, -6.06431441E+04, -1.10882439E+02]))) species(name=u'C7KET26', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08590825E+00, 8.80932737E-02, -5.96048275E-05, 2.03540139E-08, -2.74781807E-12, -5.20881665E+04, 2.20900858E+01]), NASA([1407.00, 5000.00], [ 2.78320035E+01, 3.10208344E-02, -1.04056155E-05, 1.59462341E-09, -9.16859524E-14, -6.06431441E+04, -1.10882439E+02]))) species(name=u'C7KET31', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1390.00], [ 3.35039028E+00, 8.09796926E-02, -4.44520581E-05, 9.57077658E-09, -2.16392321E-13, -4.99968138E+04, 2.26845250E+01]), NASA([1390.00, 5000.00], [ 2.79601586E+01, 3.11058370E-02, -1.04861877E-05, 1.61318565E-09, -9.30289704E-14, -5.91317971E+04, -1.11897334E+02]))) species(name=u'C7KET32', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1387.00], [-4.64885680E-01, 1.03357179E-01, -7.61139823E-05, 2.78751565E-08, -4.03730693E-12, -4.99658596E+04, 3.94918604E+01]), NASA([1387.00, 5000.00], [ 3.13654946E+01, 2.83825370E-02, -9.59763655E-06, 1.48080243E-09, -8.56069968E-14, -6.07950743E+04, -1.30969387E+02]))) species(name=u'C7KET34', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1387.00], [-4.64885680E-01, 1.03357179E-01, -7.61139823E-05, 2.78751565E-08, -4.03730693E-12, -4.99658596E+04, 3.94918604E+01]), NASA([1387.00, 5000.00], [ 3.13654946E+01, 2.83825370E-02, -9.59763655E-06, 1.48080243E-09, -8.56069968E-14, -6.07950743E+04, -1.30969387E+02]))) species(name=u'C7KET35', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1417.00], [ 3.76145969E+00, 8.29743491E-02, -4.97519839E-05, 1.32373155E-08, -1.02452990E-12, -5.21912207E+04, 1.88150860E+01]), NASA([1417.00, 5000.00], [ 2.84100629E+01, 3.01275691E-02, -1.00222243E-05, 1.52798696E-09, -8.75629841E-14, -6.10111353E+04, -1.14884421E+02]))) species(name=u'C7KET36', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1417.00], [ 3.76145969E+00, 8.29743491E-02, -4.97519839E-05, 1.32373155E-08, -1.02452990E-12, -5.21912207E+04, 1.88150860E+01]), NASA([1417.00, 5000.00], [ 2.84100629E+01, 3.01275691E-02, -1.00222243E-05, 1.52798696E-09, -8.75629841E-14, -6.10111353E+04, -1.14884421E+02]))) species(name=u'C7KET37', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1390.00], [ 3.35039028E+00, 8.09796926E-02, -4.44520581E-05, 9.57077658E-09, -2.16392321E-13, -4.99968138E+04, 2.26845250E+01]), NASA([1390.00, 5000.00], [ 2.79601586E+01, 3.11058370E-02, -1.04861877E-05, 1.61318565E-09, -9.30289704E-14, -5.91317971E+04, -1.11897334E+02]))) species(name=u'C7KET41', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1390.00], [ 3.35039028E+00, 8.09796926E-02, -4.44520581E-05, 9.57077658E-09, -2.16392321E-13, -4.99968138E+04, 2.26845250E+01]), NASA([1390.00, 5000.00], [ 2.79601586E+01, 3.11058370E-02, -1.04861877E-05, 1.61318565E-09, -9.30289704E-14, -5.91317971E+04, -1.11897334E+02]))) species(name=u'C7KET42', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1417.00], [ 3.76145969E+00, 8.29743491E-02, -4.97519839E-05, 1.32373155E-08, -1.02452990E-12, -5.21912207E+04, 1.88150860E+01]), NASA([1417.00, 5000.00], [ 2.84100629E+01, 3.01275691E-02, -1.00222243E-05, 1.52798696E-09, -8.75629841E-14, -6.10111353E+04, -1.14884421E+02]))) species(name=u'C7KET43', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1387.00], [-4.64885680E-01, 1.03357179E-01, -7.61139823E-05, 2.78751565E-08, -4.03730693E-12, -4.99658596E+04, 3.94918604E+01]), NASA([1387.00, 5000.00], [ 3.13654946E+01, 2.83825370E-02, -9.59763655E-06, 1.48080243E-09, -8.56069968E-14, -6.07950743E+04, -1.30969387E+02]))) species(name=u'C7H13-1D3OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1394.00], [-2.63073395E+00, 1.08199467E-01, -8.68167119E-05, 3.57892053E-08, -5.96251938E-12, -2.05425750E+04, 4.53776182E+01]), NASA([1394.00, 5000.00], [ 2.90779542E+01, 2.88652705E-02, -9.88913645E-06, 1.53767589E-09, -8.93288885E-14, -3.09726450E+04, -1.22960371E+02]))) species(name=u'C7H13-1D4OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 7.71397342E-01, 9.24620005E-02, -6.79177709E-05, 2.62593190E-08, -4.18178337E-12, -2.27326381E+04, 3.03693290E+01]), NASA([1400.00, 5000.00], [ 2.62370667E+01, 3.10385186E-02, -1.05769230E-05, 1.63789319E-09, -9.48534740E-14, -3.13870058E+04, -1.05715620E+02]))) species(name=u'C7H13-1D5OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 7.71397342E-01, 9.24620005E-02, -6.79177709E-05, 2.62593190E-08, -4.18178337E-12, -2.27326381E+04, 3.03693290E+01]), NASA([1400.00, 5000.00], [ 2.62370667E+01, 3.10385186E-02, -1.05769230E-05, 1.63789319E-09, -9.48534740E-14, -3.13870058E+04, -1.05715620E+02]))) species(name=u'C7H13-1D6OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1400.00], [ 7.71397342E-01, 9.24620005E-02, -6.79177709E-05, 2.62593190E-08, -4.18178337E-12, -2.27326381E+04, 3.03693290E+01]), NASA([1400.00, 5000.00], [ 2.62370667E+01, 3.10385186E-02, -1.05769230E-05, 1.63789319E-09, -9.48534740E-14, -3.13870058E+04, -1.05715620E+02]))) species(name=u'C7H13-2D1OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1387.00], [-1.03739963E-01, 9.52952380E-02, -6.91621723E-05, 2.61655996E-08, -4.09598961E-12, -2.02211307E+04, 3.62929671E+01]), NASA([1387.00, 5000.00], [ 2.76028881E+01, 3.04944644E-02, -1.05308927E-05, 1.64588437E-09, -9.59461833E-14, -2.98877195E+04, -1.12572059E+02]))) species(name=u'C7H13-2D4OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1392.00], [-1.86598369E+00, 1.03608595E-01, -7.99220598E-05, 3.16229589E-08, -5.06942228E-12, -2.19482737E+04, 4.14584607E+01]), NASA([1392.00, 5000.00], [ 2.87054975E+01, 2.90956441E-02, -9.95173224E-06, 1.54585405E-09, -8.97456708E-14, -3.21955351E+04, -1.21533069E+02]))) species(name=u'C7H13-2D5OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1399.00], [ 1.56048081E+00, 8.78913800E-02, -6.11946460E-05, 2.22475016E-08, -3.32765732E-12, -2.41452632E+04, 2.63118291E+01]), NASA([1399.00, 5000.00], [ 2.57999207E+01, 3.13359785E-02, -1.06638378E-05, 1.64987512E-09, -9.54885493E-14, -3.25697474E+04, -1.03891031E+02]))) species(name=u'C7H13-2D6OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1399.00], [ 1.56048081E+00, 8.78913800E-02, -6.11946460E-05, 2.22475016E-08, -3.32765732E-12, -2.41452632E+04, 2.63118291E+01]), NASA([1399.00, 5000.00], [ 2.57999207E+01, 3.13359785E-02, -1.06638378E-05, 1.64987512E-09, -9.54885493E-14, -3.25697474E+04, -1.03891031E+02]))) species(name=u'C7H13-2D7OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1391.00], [ 1.21017968E+00, 8.55196199E-02, -5.52653305E-05, 1.81653282E-08, -2.42677675E-12, -2.19569963E+04, 2.99229828E+01]), NASA([1391.00, 5000.00], [ 2.54707867E+01, 3.21318886E-02, -1.10527598E-05, 1.72250760E-09, -1.00200663E-13, -3.07525576E+04, -1.01606636E+02]))) species(name=u'C7H13-3D1OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1390.00], [ 8.82027682E-01, 8.55388349E-02, -5.48810116E-05, 1.78755251E-08, -2.36265653E-12, -2.18276358E+04, 3.17219563E+01]), NASA([1390.00, 5000.00], [ 2.51298151E+01, 3.24123329E-02, -1.11475843E-05, 1.73711843E-09, -1.01043971E-13, -3.06454833E+04, -9.98270039E+01]))) species(name=u'C7H13-3D2OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1390.00], [-2.23029288E+00, 1.03631041E-01, -7.92640337E-05, 3.09828829E-08, -4.89738221E-12, -2.18100535E+04, 4.34531959E+01]), NASA([1390.00, 5000.00], [ 2.85979916E+01, 2.90024472E-02, -9.88429804E-06, 1.53207421E-09, -8.88244781E-14, -3.21807608E+04, -1.21066515E+02]))) species(name=u'C7H13-3D5OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1390.00], [-2.23029288E+00, 1.03631041E-01, -7.92640337E-05, 3.09828829E-08, -4.89738221E-12, -2.18100535E+04, 4.34531959E+01]), NASA([1390.00, 5000.00], [ 2.85979916E+01, 2.90024472E-02, -9.88429804E-06, 1.53207421E-09, -8.88244781E-14, -3.21807608E+04, -1.21066515E+02]))) species(name=u'C7H13-3D6OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1398.00], [ 1.18744278E+00, 8.80721168E-02, -6.10131641E-05, 2.20696430E-08, -3.28659463E-12, -2.40081173E+04, 2.83264595E+01]), NASA([1398.00, 5000.00], [ 2.54729557E+01, 3.16019436E-02, -1.07532892E-05, 1.66362284E-09, -9.62810785E-14, -3.24718124E+04, -1.02199028E+02]))) species(name=u'C7H13-3D7OOH', atoms='H:14 C:7 O:2', thermo=(NASA([300.00, 1390.00], [ 8.82027682E-01, 8.55388349E-02, -5.48810116E-05, 1.78755251E-08, -2.36265653E-12, -2.18276358E+04, 3.17219563E+01]), NASA([1390.00, 5000.00], [ 2.51298151E+01, 3.24123329E-02, -1.11475843E-05, 1.73711843E-09, -1.01043971E-13, -3.06454833E+04, -9.98270039E+01]))) species(name=u'C7H13O12-3OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1423.00], [-2.32721619E+00, 1.10522706E-01, -8.53554175E-05, 3.28439542E-08, -4.97162723E-12, -3.60936612E+04, 4.46258578E+01]), NASA([1423.00, 5000.00], [ 3.06568109E+01, 2.92778514E-02, -9.86078739E-06, 1.51586516E-09, -8.73673279E-14, -4.68701203E+04, -1.30596042E+02]))) species(name=u'C7H13O12-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1423.00], [-2.32721619E+00, 1.10522706E-01, -8.53554175E-05, 3.28439542E-08, -4.97162723E-12, -3.60936612E+04, 4.46258578E+01]), NASA([1423.00, 5000.00], [ 3.06568109E+01, 2.92778514E-02, -9.86078739E-06, 1.51586516E-09, -8.73673279E-14, -4.68701203E+04, -1.30596042E+02]))) species(name=u'C7H13O12-5OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1423.00], [-2.32721619E+00, 1.10522706E-01, -8.53554175E-05, 3.28439542E-08, -4.97162723E-12, -3.60936612E+04, 4.46258578E+01]), NASA([1423.00, 5000.00], [ 3.06568109E+01, 2.92778514E-02, -9.86078739E-06, 1.51586516E-09, -8.73673279E-14, -4.68701203E+04, -1.30596042E+02]))) species(name=u'C7H13O12-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1423.00], [-2.32721619E+00, 1.10522706E-01, -8.53554175E-05, 3.28439542E-08, -4.97162723E-12, -3.60936612E+04, 4.46258578E+01]), NASA([1423.00, 5000.00], [ 3.06568109E+01, 2.92778514E-02, -9.86078739E-06, 1.51586516E-09, -8.73673279E-14, -4.68701203E+04, -1.30596042E+02]))) species(name=u'C7H13O13-2OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-5.09972940E+00, 1.17940417E-01, -9.39654580E-05, 3.76366993E-08, -5.96942332E-12, -3.64053536E+04, 5.72799707E+01]), NASA([1420.00, 5000.00], [ 2.95844365E+01, 3.05756089E-02, -1.02984950E-05, 1.58302884E-09, -9.12273949E-14, -4.75700916E+04, -1.26331319E+02]))) species(name=u'C7H13O13-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-5.09972940E+00, 1.17940417E-01, -9.39654580E-05, 3.76366993E-08, -5.96942332E-12, -3.64053536E+04, 5.72799707E+01]), NASA([1420.00, 5000.00], [ 2.95844365E+01, 3.05756089E-02, -1.02984950E-05, 1.58302884E-09, -9.12273949E-14, -4.75700916E+04, -1.26331319E+02]))) species(name=u'C7H13O13-5OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-5.09972940E+00, 1.17940417E-01, -9.39654580E-05, 3.76366993E-08, -5.96942332E-12, -3.64053536E+04, 5.72799707E+01]), NASA([1420.00, 5000.00], [ 2.95844365E+01, 3.05756089E-02, -1.02984950E-05, 1.58302884E-09, -9.12273949E-14, -4.75700916E+04, -1.26331319E+02]))) species(name=u'C7H13O13-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-5.09972940E+00, 1.17940417E-01, -9.39654580E-05, 3.76366993E-08, -5.96942332E-12, -3.64053536E+04, 5.72799707E+01]), NASA([1420.00, 5000.00], [ 2.95844365E+01, 3.05756089E-02, -1.02984950E-05, 1.58302884E-09, -9.12273949E-14, -4.75700916E+04, -1.26331319E+02]))) species(name=u'C7H13O13-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-6.07792808E+00, 1.17208958E-01, -8.86164334E-05, 3.28978179E-08, -4.74711308E-12, -3.40965125E+04, 6.40055015E+01]), NASA([1426.00, 5000.00], [ 2.97373561E+01, 3.06836196E-02, -1.03914057E-05, 1.60356739E-09, -9.26750590E-14, -4.59445681E+04, -1.26820023E+02]))) species(name=u'C7H13O14-2OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-7.38516052E+00, 1.23530656E-01, -9.93379244E-05, 4.01682077E-08, -6.43221166E-12, -4.60102633E+04, 6.78304029E+01]), NASA([1420.00, 5000.00], [ 2.89220143E+01, 3.15527403E-02, -1.06334605E-05, 1.63510994E-09, -9.42520946E-14, -5.76473124E+04, -1.24190446E+02]))) species(name=u'C7H13O14-3OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-7.38516052E+00, 1.23530656E-01, -9.93379244E-05, 4.01682077E-08, -6.43221166E-12, -4.60102633E+04, 6.78304029E+01]), NASA([1420.00, 5000.00], [ 2.89220143E+01, 3.15527403E-02, -1.06334605E-05, 1.63510994E-09, -9.42520946E-14, -5.76473124E+04, -1.24190446E+02]))) species(name=u'C7H13O14-5OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-7.38516052E+00, 1.23530656E-01, -9.93379244E-05, 4.01682077E-08, -6.43221166E-12, -4.60102633E+04, 6.78304029E+01]), NASA([1420.00, 5000.00], [ 2.89220143E+01, 3.15527403E-02, -1.06334605E-05, 1.63510994E-09, -9.42520946E-14, -5.76473124E+04, -1.24190446E+02]))) species(name=u'C7H13O14-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1420.00], [-7.38516052E+00, 1.23530656E-01, -9.93379244E-05, 4.01682077E-08, -6.43221166E-12, -4.60102633E+04, 6.78304029E+01]), NASA([1420.00, 5000.00], [ 2.89220143E+01, 3.15527403E-02, -1.06334605E-05, 1.63510994E-09, -9.42520946E-14, -5.76473124E+04, -1.24190446E+02]))) species(name=u'C7H13O14-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1411.00], [-9.47844518E+00, 1.29744960E-01, -1.08213683E-04, 4.59800558E-08, -7.79516037E-12, -4.35716314E+04, 7.93825063E+01]), NASA([1411.00, 5000.00], [ 2.78208253E+01, 3.28577038E-02, -1.11593341E-05, 1.72461553E-09, -9.97496498E-14, -5.53881549E+04, -1.17204730E+02]))) species(name=u'C7H13O15-2OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1413.00], [-9.62798776E+00, 1.33413575E-01, -1.13026808E-04, 4.84924849E-08, -8.26487244E-12, -4.78194095E+04, 7.35004874E+01]), NASA([1413.00, 5000.00], [ 2.89783260E+01, 3.22434242E-02, -1.09366600E-05, 1.68885807E-09, -9.76309782E-14, -5.99348988E+04, -1.29616717E+02]))) species(name=u'C7H13O15-3OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1413.00], [-9.62798776E+00, 1.33413575E-01, -1.13026808E-04, 4.84924849E-08, -8.26487244E-12, -4.78194095E+04, 7.35004874E+01]), NASA([1413.00, 5000.00], [ 2.89783260E+01, 3.22434242E-02, -1.09366600E-05, 1.68885807E-09, -9.76309782E-14, -5.99348988E+04, -1.29616717E+02]))) species(name=u'C7H13O15-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1413.00], [-9.62798776E+00, 1.33413575E-01, -1.13026808E-04, 4.84924849E-08, -8.26487244E-12, -4.78194095E+04, 7.35004874E+01]), NASA([1413.00, 5000.00], [ 2.89783260E+01, 3.22434242E-02, -1.09366600E-05, 1.68885807E-09, -9.76309782E-14, -5.99348988E+04, -1.29616717E+02]))) species(name=u'C7H13O15-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1413.00], [-9.62798776E+00, 1.33413575E-01, -1.13026808E-04, 4.84924849E-08, -8.26487244E-12, -4.78194095E+04, 7.35004874E+01]), NASA([1413.00, 5000.00], [ 2.89783260E+01, 3.22434242E-02, -1.09366600E-05, 1.68885807E-09, -9.76309782E-14, -5.99348988E+04, -1.29616717E+02]))) species(name=u'C7H13O15-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1424.00], [-8.20175654E+00, 1.24849412E-01, -1.01351038E-04, 4.16384416E-08, -6.78332664E-12, -4.59311487E+04, 6.85988386E+01]), NASA([1424.00, 5000.00], [ 2.77068460E+01, 3.25453847E-02, -1.08747736E-05, 1.66236264E-09, -9.54208828E-14, -5.73018452E+04, -1.20830748E+02]))) species(name=u'C7H13O23-1OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-3.48236315E+00, 1.14929716E-01, -9.24757732E-05, 3.75714951E-08, -6.06093263E-12, -3.58960850E+04, 5.03515097E+01]), NASA([1418.00, 5000.00], [ 3.00568523E+01, 2.97967943E-02, -1.00386897E-05, 1.54327355E-09, -8.89410623E-14, -4.66455239E+04, -1.26998202E+02]))) species(name=u'C7H13O23-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1430.00], [-2.38926773E+00, 1.13321280E-01, -9.05926994E-05, 3.61165874E-08, -5.65964024E-12, -3.81876031E+04, 4.33940193E+01]), NASA([1430.00, 5000.00], [ 3.12297761E+01, 2.84059813E-02, -9.47956084E-06, 1.44833421E-09, -8.31213006E-14, -4.89319218E+04, -1.34405365E+02]))) species(name=u'C7H13O23-5OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1430.00], [-2.38926773E+00, 1.13321280E-01, -9.05926994E-05, 3.61165874E-08, -5.65964024E-12, -3.81876031E+04, 4.33940193E+01]), NASA([1430.00, 5000.00], [ 3.12297761E+01, 2.84059813E-02, -9.47956084E-06, 1.44833421E-09, -8.31213006E-14, -4.89319218E+04, -1.34405365E+02]))) species(name=u'C7H13O23-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1430.00], [-2.38926773E+00, 1.13321280E-01, -9.05926994E-05, 3.61165874E-08, -5.65964024E-12, -3.81876031E+04, 4.33940193E+01]), NASA([1430.00, 5000.00], [ 3.12297761E+01, 2.84059813E-02, -9.47956084E-06, 1.44833421E-09, -8.31213006E-14, -4.89319218E+04, -1.34405365E+02]))) species(name=u'C7H13O23-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-3.48236315E+00, 1.14929716E-01, -9.24757732E-05, 3.75714951E-08, -6.06093263E-12, -3.58960850E+04, 5.03515097E+01]), NASA([1418.00, 5000.00], [ 3.00568523E+01, 2.97967943E-02, -1.00386897E-05, 1.54327355E-09, -8.89410623E-14, -4.66455239E+04, -1.26998202E+02]))) species(name=u'C7H13O24-1OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-5.67998134E+00, 1.19707498E-01, -9.67220537E-05, 3.94860496E-08, -6.40186846E-12, -3.62950216E+04, 6.03473723E+01]), NASA([1418.00, 5000.00], [ 2.91867544E+01, 3.09303975E-02, -1.04230990E-05, 1.60259046E-09, -9.23672529E-14, -4.74452970E+04, -1.23929207E+02]))) species(name=u'C7H13O24-3OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-5.12505465E+00, 1.20631654E-01, -9.92122912E-05, 4.09823768E-08, -6.68221982E-12, -3.85055230E+04, 5.58707111E+01]), NASA([1426.00, 5000.00], [ 3.00847400E+01, 2.97514366E-02, -9.93001694E-06, 1.51705678E-09, -8.70533351E-14, -4.95919063E+04, -1.29697889E+02]))) species(name=u'C7H13O24-5OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-5.12505465E+00, 1.20631654E-01, -9.92122912E-05, 4.09823768E-08, -6.68221982E-12, -3.85055230E+04, 5.58707111E+01]), NASA([1426.00, 5000.00], [ 3.00847400E+01, 2.97514366E-02, -9.93001694E-06, 1.51705678E-09, -8.70533351E-14, -4.95919063E+04, -1.29697889E+02]))) species(name=u'C7H13O24-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-5.12505465E+00, 1.20631654E-01, -9.92122912E-05, 4.09823768E-08, -6.68221982E-12, -3.85055230E+04, 5.58707111E+01]), NASA([1426.00, 5000.00], [ 3.00847400E+01, 2.97514366E-02, -9.93001694E-06, 1.51705678E-09, -8.70533351E-14, -4.95919063E+04, -1.29697889E+02]))) species(name=u'C7H13O24-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-5.67998134E+00, 1.19707498E-01, -9.67220537E-05, 3.94860496E-08, -6.40186846E-12, -3.62950216E+04, 6.03473723E+01]), NASA([1418.00, 5000.00], [ 2.91867544E+01, 3.09303975E-02, -1.04230990E-05, 1.60259046E-09, -9.23672529E-14, -4.74452970E+04, -1.23929207E+02]))) species(name=u'C7H13O25-1OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1415.00], [-9.35219725E+00, 1.31786584E-01, -1.12805010E-04, 4.90506384E-08, -8.46416378E-12, -4.56933874E+04, 7.72815674E+01]), NASA([1415.00, 5000.00], [ 2.81263101E+01, 3.21834697E-02, -1.08370884E-05, 1.66513411E-09, -9.59194966E-14, -5.73112488E+04, -1.19400460E+02]))) species(name=u'C7H13O25-3OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-7.41940814E+00, 1.26301646E-01, -1.04795872E-04, 4.36768367E-08, -7.18457779E-12, -4.81097554E+04, 6.64562231E+01]), NASA([1426.00, 5000.00], [ 2.93895989E+01, 3.07437385E-02, -1.02672480E-05, 1.56916906E-09, -9.00663946E-14, -5.96489796E+04, -1.27352802E+02]))) species(name=u'C7H13O25-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-7.41940814E+00, 1.26301646E-01, -1.04795872E-04, 4.36768367E-08, -7.18457779E-12, -4.81097554E+04, 6.64562231E+01]), NASA([1426.00, 5000.00], [ 2.93895989E+01, 3.07437385E-02, -1.02672480E-05, 1.56916906E-09, -9.00663946E-14, -5.96489796E+04, -1.27352802E+02]))) species(name=u'C7H13O25-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-7.41940814E+00, 1.26301646E-01, -1.04795872E-04, 4.36768367E-08, -7.18457779E-12, -4.81097554E+04, 6.64562231E+01]), NASA([1426.00, 5000.00], [ 2.93895989E+01, 3.07437385E-02, -1.02672480E-05, 1.56916906E-09, -9.00663946E-14, -5.96489796E+04, -1.27352802E+02]))) species(name=u'C7H13O25-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1415.00], [-9.35219725E+00, 1.31786584E-01, -1.12805010E-04, 4.90506384E-08, -8.46416378E-12, -4.56933874E+04, 7.72815674E+01]), NASA([1415.00, 5000.00], [ 2.81263101E+01, 3.21834697E-02, -1.08370884E-05, 1.66513411E-09, -9.59194966E-14, -5.73112488E+04, -1.19400460E+02]))) species(name=u'C7H13O26-1OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1413.00], [-9.81319024E+00, 1.33459969E-01, -1.13207306E-04, 4.86930651E-08, -8.32140331E-12, -4.77700612E+04, 7.47294038E+01]), NASA([1413.00, 5000.00], [ 2.86273198E+01, 3.24610451E-02, -1.09938875E-05, 1.69592937E-09, -9.79672635E-14, -5.98085835E+04, -1.27424180E+02]))) species(name=u'C7H13O26-3OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1417.00], [-9.49984301E+00, 1.35464135E-01, -1.17595961E-04, 5.15396865E-08, -8.92847088E-12, -4.99422805E+04, 7.13802548E+01]), NASA([1417.00, 5000.00], [ 2.93182689E+01, 3.15493166E-02, -1.06099989E-05, 1.62896879E-09, -9.37892837E-14, -6.18764814E+04, -1.32025719E+02]))) species(name=u'C7H13O26-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1417.00], [-9.49984301E+00, 1.35464135E-01, -1.17595961E-04, 5.15396865E-08, -8.92847088E-12, -4.99422805E+04, 7.06907732E+01]), NASA([1417.00, 5000.00], [ 2.93182689E+01, 3.15493166E-02, -1.06099989E-05, 1.62896879E-09, -9.37892837E-14, -6.18764814E+04, -1.32715201E+02]))) species(name=u'C7H13O34-1OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-3.48236315E+00, 1.14929716E-01, -9.24757732E-05, 3.75714951E-08, -6.06093263E-12, -3.58960850E+04, 5.03515097E+01]), NASA([1418.00, 5000.00], [ 3.00568523E+01, 2.97967943E-02, -1.00386897E-05, 1.54327355E-09, -8.89410623E-14, -4.66455239E+04, -1.26998202E+02]))) species(name=u'C7H13O34-2OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1430.00], [-2.38926773E+00, 1.13321280E-01, -9.05926994E-05, 3.61165874E-08, -5.65964024E-12, -3.81876031E+04, 4.33940193E+01]), NASA([1430.00, 5000.00], [ 3.12297761E+01, 2.84059813E-02, -9.47956084E-06, 1.44833421E-09, -8.31213006E-14, -4.89319218E+04, -1.34405365E+02]))) species(name=u'C7H13O34-5OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1430.00], [-2.38926773E+00, 1.13321280E-01, -9.05926994E-05, 3.61165874E-08, -5.65964024E-12, -3.81876031E+04, 4.33940193E+01]), NASA([1430.00, 5000.00], [ 3.12297761E+01, 2.84059813E-02, -9.47956084E-06, 1.44833421E-09, -8.31213006E-14, -4.89319218E+04, -1.34405365E+02]))) species(name=u'C7H13O34-6OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1430.00], [-2.38926773E+00, 1.13321280E-01, -9.05926994E-05, 3.61165874E-08, -5.65964024E-12, -3.81876031E+04, 4.33940193E+01]), NASA([1430.00, 5000.00], [ 3.12297761E+01, 2.84059813E-02, -9.47956084E-06, 1.44833421E-09, -8.31213006E-14, -4.89319218E+04, -1.34405365E+02]))) species(name=u'C7H13O34-7OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-3.48236315E+00, 1.14929716E-01, -9.24757732E-05, 3.75714951E-08, -6.06093263E-12, -3.58960850E+04, 5.03515097E+01]), NASA([1418.00, 5000.00], [ 3.00568523E+01, 2.97967943E-02, -1.00386897E-05, 1.54327355E-09, -8.89410623E-14, -4.66455239E+04, -1.26998202E+02]))) species(name=u'C7H13O35-1OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1418.00], [-5.67998134E+00, 1.19707498E-01, -9.67220537E-05, 3.94860496E-08, -6.40186846E-12, -3.62950216E+04, 6.03473723E+01]), NASA([1418.00, 5000.00], [ 2.91867544E+01, 3.09303975E-02, -1.04230990E-05, 1.60259046E-09, -9.23672529E-14, -4.74452970E+04, -1.23929207E+02]))) species(name=u'C7H13O35-2OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-5.12505465E+00, 1.20631654E-01, -9.92122912E-05, 4.09823768E-08, -6.68221982E-12, -3.85055230E+04, 5.58707111E+01]), NASA([1426.00, 5000.00], [ 3.00847400E+01, 2.97514366E-02, -9.93001694E-06, 1.51705678E-09, -8.70533351E-14, -4.95919063E+04, -1.29697889E+02]))) species(name=u'C7H13O35-4OOH', atoms='H:14 C:7 O:3', thermo=(NASA([300.00, 1426.00], [-5.12505465E+00, 1.20631654E-01, -9.92122912E-05, 4.09823768E-08, -6.68221982E-12, -3.85055230E+04, 5.51812295E+01]), NASA([1426.00, 5000.00], [ 3.00847400E+01, 2.97514366E-02, -9.93001694E-06, 1.51705678E-09, -8.70533351E-14, -4.95919063E+04, -1.30387371E+02]))) species(name=u'C7KET12O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1383.00], [ 2.14339924E+00, 8.14112315E-02, -4.80755304E-05, 1.24299598E-08, -9.55786972E-13, -2.93375207E+04, 2.58408223E+01]), NASA([1383.00, 5000.00], [ 2.78249579E+01, 2.86775775E-02, -1.00138821E-05, 1.57662822E-09, -9.23773712E-14, -3.89317108E+04, -1.14577628E+02]))) species(name=u'C7KET13O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1393.00], [ 2.80462854E+00, 7.58170916E-02, -4.12532654E-05, 8.70139631E-09, -1.64177572E-13, -3.00690471E+04, 2.24125766E+01]), NASA([1393.00, 5000.00], [ 2.60215737E+01, 2.93374256E-02, -1.00488420E-05, 1.56203531E-09, -9.07167677E-14, -3.87867271E+04, -1.04825481E+02]))) species(name=u'C7KET14O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1393.00], [ 2.80462854E+00, 7.58170916E-02, -4.12532654E-05, 8.70139631E-09, -1.64177572E-13, -3.00690471E+04, 2.24125766E+01]), NASA([1393.00, 5000.00], [ 2.60215737E+01, 2.93374256E-02, -1.00488420E-05, 1.56203531E-09, -9.07167677E-14, -3.87867271E+04, -1.04825481E+02]))) species(name=u'C7KET15O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1393.00], [ 2.80462854E+00, 7.58170916E-02, -4.12532654E-05, 8.70139631E-09, -1.64177572E-13, -3.00690471E+04, 2.24125766E+01]), NASA([1393.00, 5000.00], [ 2.60215737E+01, 2.93374256E-02, -1.00488420E-05, 1.56203531E-09, -9.07167677E-14, -3.87867271E+04, -1.04825481E+02]))) species(name=u'C7KET21O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1554.00], [ 7.08469593E+00, 5.76449309E-02, -1.67872461E-05, -5.15289018E-09, 2.66912467E-12, -3.15428673E+04, 3.22374729E+00]), NASA([1554.00, 5000.00], [ 2.54344050E+01, 2.95193155E-02, -1.00512410E-05, 1.55686735E-09, -9.02141987E-14, -3.93052035E+04, -1.00417355E+02]))) species(name=u'C7KET23O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1389.00], [ 3.16633176E+00, 7.66586596E-02, -4.55096741E-05, 1.27504840E-08, -1.28364522E-12, -3.32138551E+04, 2.11371718E+01]), NASA([1389.00, 5000.00], [ 2.54534371E+01, 3.00869490E-02, -1.03619417E-05, 1.61623343E-09, -9.40768952E-14, -4.15102413E+04, -1.00518430E+02]))) species(name=u'C7KET24O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1424.00], [ 4.04551808E+00, 7.28475517E-02, -4.06939129E-05, 9.42771341E-09, -4.15988455E-13, -3.40727262E+04, 1.60209312E+01]), NASA([1424.00, 5000.00], [ 2.52611368E+01, 2.89653302E-02, -9.70051521E-06, 1.48514450E-09, -8.53401253E-14, -4.18462987E+04, -9.96610355E+01]))) species(name=u'C7KET25O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1424.00], [ 4.04551808E+00, 7.28475517E-02, -4.06939129E-05, 9.42771341E-09, -4.15988455E-13, -3.40727262E+04, 1.60209312E+01]), NASA([1424.00, 5000.00], [ 2.52611368E+01, 2.89653302E-02, -9.70051521E-06, 1.48514450E-09, -8.53401253E-14, -4.18462987E+04, -9.96610355E+01]))) species(name=u'C7KET26O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1424.00], [ 4.04551808E+00, 7.28475517E-02, -4.06939129E-05, 9.42771341E-09, -4.15988455E-13, -3.40727262E+04, 1.60209312E+01]), NASA([1424.00, 5000.00], [ 2.52611368E+01, 2.89653302E-02, -9.70051521E-06, 1.48514450E-09, -8.53401253E-14, -4.18462987E+04, -9.96610355E+01]))) species(name=u'C7KET31O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1404.00], [ 4.86648027E+00, 6.45174583E-02, -2.45246679E-05, -1.77081536E-09, 2.18648284E-12, -3.20963786E+04, 1.35846460E+01]), NASA([1404.00, 5000.00], [ 2.54336685E+01, 2.89559213E-02, -9.73523973E-06, 1.49510786E-09, -8.61222040E-14, -4.02596015E+04, -1.00920853E+02]))) species(name=u'C7KET32O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1387.00], [ 4.22370120E+00, 7.02977244E-02, -3.51511137E-05, 5.96766285E-09, 2.70620719E-13, -3.33805928E+04, 1.60319393E+01]), NASA([1387.00, 5000.00], [ 2.52474702E+01, 3.00387223E-02, -1.02980700E-05, 1.60151220E-09, -9.30327317E-14, -4.15079135E+04, -9.99196024E+01]))) species(name=u'C7KET34O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1387.00], [ 4.22370120E+00, 7.02977244E-02, -3.51511137E-05, 5.96766285E-09, 2.70620719E-13, -3.33805928E+04, 1.60319393E+01]), NASA([1387.00, 5000.00], [ 2.52474702E+01, 3.00387223E-02, -1.02980700E-05, 1.60151220E-09, -9.30327317E-14, -4.15079135E+04, -9.99196024E+01]))) species(name=u'C7KET35O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1370.00], [ 4.70018599E+00, 6.81280965E-02, -3.21429326E-05, 3.33860657E-09, 1.05751924E-12, -3.41777201E+04, 1.34845759E+01]), NASA([1370.00, 5000.00], [ 2.56884614E+01, 2.80095890E-02, -9.25680532E-06, 1.40530115E-09, -8.03019698E-14, -4.20976441E+04, -1.01960623E+02]))) species(name=u'C7KET36O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1370.00], [ 4.70018599E+00, 6.81280965E-02, -3.21429326E-05, 3.33860657E-09, 1.05751924E-12, -3.41777201E+04, 1.27950943E+01]), NASA([1370.00, 5000.00], [ 2.56884614E+01, 2.80095890E-02, -9.25680532E-06, 1.40530115E-09, -8.03019698E-14, -4.20976441E+04, -1.02650105E+02]))) species(name=u'C7KET37O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1404.00], [ 4.86648027E+00, 6.45174583E-02, -2.45246679E-05, -1.77081536E-09, 2.18648284E-12, -3.20963786E+04, 1.35846460E+01]), NASA([1404.00, 5000.00], [ 2.54336685E+01, 2.89559213E-02, -9.73523973E-06, 1.49510786E-09, -8.61222040E-14, -4.02596015E+04, -1.00920853E+02]))) species(name=u'C7KET41O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1404.00], [ 4.86648027E+00, 6.45174583E-02, -2.45246679E-05, -1.77081536E-09, 2.18648284E-12, -3.20963786E+04, 1.35846460E+01]), NASA([1404.00, 5000.00], [ 2.54336685E+01, 2.89559213E-02, -9.73523973E-06, 1.49510786E-09, -8.61222040E-14, -4.02596015E+04, -1.00920853E+02]))) species(name=u'C7KET42O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1370.00], [ 4.70018599E+00, 6.81280965E-02, -3.21429326E-05, 3.33860657E-09, 1.05751924E-12, -3.41777201E+04, 1.27950943E+01]), NASA([1370.00, 5000.00], [ 2.56884614E+01, 2.80095890E-02, -9.25680532E-06, 1.40530115E-09, -8.03019698E-14, -4.20976441E+04, -1.02650105E+02]))) species(name=u'C7KET43O', atoms='H:13 C:7 O:2', thermo=(NASA([300.00, 1387.00], [ 4.22370120E+00, 7.02977244E-02, -3.51511137E-05, 5.96766285E-09, 2.70620719E-13, -3.33805928E+04, 1.60319393E+01]), NASA([1387.00, 5000.00], [ 2.52474702E+01, 3.00387223E-02, -1.02980700E-05, 1.60151220E-09, -9.30327317E-14, -4.15079135E+04, -9.99196024E+01]))) species(name=u'C7Y24', atoms='H:12 C:7 O:2', thermo=(NASA([300.00, 1426.00], [ 4.39764101E+00, 6.01180975E-02, -2.22844519E-05, -1.91774372E-09, 2.07240091E-12, -5.36778370E+04, 1.57433051E+01]), NASA([1426.00, 5000.00], [ 2.33334638E+01, 2.76457299E-02, -9.17529929E-06, 1.39740619E-09, -8.00448780E-14, -6.12241187E+04, -8.97827704E+01]))) species(name=u'C7Y13', atoms='H:12 C:7 O:2', thermo=(NASA([300.00, 1447.00], [ 3.61453518E+00, 6.43014140E-02, -2.64063505E-05, -1.08740222E-10, 1.75733289E-12, -4.98378626E+04, 1.93018610E+01]), NASA([1447.00, 5000.00], [ 2.43257239E+01, 2.76226853E-02, -9.33608747E-06, 1.43914433E-09, -8.31206829E-14, -5.80087604E+04, -9.57614814E+01]))) species(name=u'C7Y35', atoms='H:12 C:7 O:2', thermo=(NASA([300.00, 1471.00], [ 3.89935666E+00, 6.19920452E-02, -2.45872500E-05, -3.61187603E-10, 1.67912831E-12, -5.32377873E+04, 1.74838991E+01]), NASA([1471.00, 5000.00], [ 2.29699639E+01, 2.87451681E-02, -9.71038176E-06, 1.49572805E-09, -8.63256686E-14, -6.08462735E+04, -8.87044158E+01]))) species(name=u'C7H14OOH1-2O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1684.00], [ 1.33099069E+00, 9.67180192E-02, -5.95878979E-05, 1.67058984E-08, -1.64229299E-12, -2.98431017E+04, 3.17711823E+01]), NASA([1684.00, 5000.00], [ 2.86766807E+01, 3.64408431E-02, -1.31971670E-05, 2.13690883E-09, -1.27860944E-13, -3.90828265E+04, -1.15502906E+02]))) species(name=u'C7H14OOH1-3O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1684.00], [ 1.33099069E+00, 9.67180192E-02, -5.95878979E-05, 1.67058984E-08, -1.64229299E-12, -2.98431017E+04, 3.17711823E+01]), NASA([1684.00, 5000.00], [ 2.86766807E+01, 3.64408431E-02, -1.31971670E-05, 2.13690883E-09, -1.27860944E-13, -3.90828265E+04, -1.15502906E+02]))) species(name=u'C7H14OOH1-4O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1684.00], [ 1.33099069E+00, 9.67180192E-02, -5.95878979E-05, 1.67058984E-08, -1.64229299E-12, -2.98431017E+04, 3.17711823E+01]), NASA([1684.00, 5000.00], [ 2.86766807E+01, 3.64408431E-02, -1.31971670E-05, 2.13690883E-09, -1.27860944E-13, -3.90828265E+04, -1.15502906E+02]))) species(name=u'C7H14OOH1-5O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1684.00], [ 1.33099069E+00, 9.67180192E-02, -5.95878979E-05, 1.67058984E-08, -1.64229299E-12, -2.98431017E+04, 3.17711823E+01]), NASA([1684.00, 5000.00], [ 2.86766807E+01, 3.64408431E-02, -1.31971670E-05, 2.13690883E-09, -1.27860944E-13, -3.90828265E+04, -1.15502906E+02]))) species(name=u'C7H14OOH2-1O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08548854E+00, 9.51206736E-02, -6.59996503E-05, 2.32444319E-08, -3.27657401E-12, -3.02456778E+04, 2.23002772E+01]), NASA([1407.00, 5000.00], [ 3.01497835E+01, 3.22726460E-02, -1.09797155E-05, 1.69856254E-09, -9.83026609E-14, -3.95955853E+04, -1.23037063E+02]))) species(name=u'C7H14OOH2-3O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH2-4O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH2-5O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH2-6O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH3-1O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08548854E+00, 9.51206736E-02, -6.59996503E-05, 2.32444319E-08, -3.27657401E-12, -3.02456778E+04, 2.23002772E+01]), NASA([1407.00, 5000.00], [ 3.01497835E+01, 3.22726460E-02, -1.09797155E-05, 1.69856254E-09, -9.83026609E-14, -3.95955853E+04, -1.23037063E+02]))) species(name=u'C7H14OOH3-2O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH3-4O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH3-5O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH3-6O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH3-7O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08548854E+00, 9.51206736E-02, -6.59996503E-05, 2.32444319E-08, -3.27657401E-12, -3.02456778E+04, 2.23002772E+01]), NASA([1407.00, 5000.00], [ 3.01497835E+01, 3.22726460E-02, -1.09797155E-05, 1.69856254E-09, -9.83026609E-14, -3.95955853E+04, -1.23037063E+02]))) species(name=u'C7H14OOH4-1O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 3.08548854E+00, 9.51206736E-02, -6.59996503E-05, 2.32444319E-08, -3.27657401E-12, -3.02456778E+04, 2.23002772E+01]), NASA([1407.00, 5000.00], [ 3.01497835E+01, 3.22726460E-02, -1.09797155E-05, 1.69856254E-09, -9.83026609E-14, -3.95955853E+04, -1.23037063E+02]))) species(name=u'C7H14OOH4-2O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C7H14OOH4-3O', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1413.00], [ 3.01287651E+00, 9.81864399E-02, -7.25210341E-05, 2.76884286E-08, -4.27353522E-12, -3.23391710E+04, 2.10962805E+01]), NASA([1413.00, 5000.00], [ 3.02806950E+01, 3.17579006E-02, -1.07133963E-05, 1.64778485E-09, -9.49745325E-14, -4.14328088E+04, -1.24204145E+02]))) species(name=u'C6H11O13-6', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1412.00], [-8.55042113E+00, 9.93712909E-02, -8.38485087E-05, 3.62206697E-08, -6.24312731E-12, 3.95319530E+03, 7.06614274E+01]), NASA([1412.00, 5000.00], [ 1.94680493E+01, 2.55210612E-02, -8.62688975E-06, 1.32887037E-09, -7.66797753E-14, -4.82503956E+03, -7.66455390E+01]))) species(name=u'C6H11O14-6', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1455.00], [-7.80524702E+00, 9.37481232E-02, -7.60016637E-05, 3.12611899E-08, -5.06939758E-12, -6.15964922E+03, 6.67633621E+01]), NASA([1455.00, 5000.00], [ 1.82831468E+01, 2.54265745E-02, -8.27252851E-06, 1.24123104E-09, -7.03046026E-14, -1.42244253E+04, -7.02944830E+01]))) species(name=u'C6H11O15-6', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1444.00], [-8.38439662E+00, 9.57209767E-02, -7.64661564E-05, 3.08782447E-08, -4.92187508E-12, -8.21380764E+03, 6.47980999E+01]), NASA([1444.00, 5000.00], [ 1.87856469E+01, 2.59182642E-02, -8.54662736E-06, 1.29454658E-09, -7.38246342E-14, -1.67718783E+04, -7.84622939E+01]))) species(name=u'C6H11O23-1', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1428.00], [-4.92079122E+00, 9.07221617E-02, -7.48659944E-05, 3.12724603E-08, -5.16926400E-12, 2.03286829E+03, 5.25244419E+01]), NASA([1428.00, 5000.00], [ 2.09510264E+01, 2.32219824E-02, -7.70555586E-06, 1.17228694E-09, -6.70636135E-14, -6.04704320E+03, -8.35825137E+01]))) species(name=u'C6H11O23-6', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1428.00], [-4.92079122E+00, 9.07221617E-02, -7.48659944E-05, 3.12724603E-08, -5.16926400E-12, 2.03286829E+03, 5.25244419E+01]), NASA([1428.00, 5000.00], [ 2.09510264E+01, 2.32219824E-02, -7.70555586E-06, 1.17228694E-09, -6.70636135E-14, -6.04704320E+03, -8.35825137E+01]))) species(name=u'C6H11O24-1', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1418.00], [-8.34495598E+00, 1.01028943E-01, -8.78699575E-05, 3.89477222E-08, -6.83884937E-12, 1.82049644E+03, 6.82011830E+01]), NASA([1418.00, 5000.00], [ 1.97676292E+01, 2.48505263E-02, -8.30594789E-06, 1.26961939E-09, -7.28648539E-14, -6.74869207E+03, -7.88109458E+01]))) species(name=u'C6H11O24-6', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1418.00], [-8.34495598E+00, 1.01028943E-01, -8.78699575E-05, 3.89477222E-08, -6.83884937E-12, 1.82049644E+03, 6.82011830E+01]), NASA([1418.00, 5000.00], [ 1.97676292E+01, 2.48505263E-02, -8.30594789E-06, 1.26961939E-09, -7.28648539E-14, -6.74869207E+03, -7.88109458E+01]))) species(name=u'C6H11O34-1', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1428.00], [-4.92079122E+00, 9.07221617E-02, -7.48659944E-05, 3.12724603E-08, -5.16926400E-12, 2.03286829E+03, 5.25244419E+01]), NASA([1428.00, 5000.00], [ 2.09510264E+01, 2.32219824E-02, -7.70555586E-06, 1.17228694E-09, -6.70636135E-14, -6.04704320E+03, -8.35825137E+01]))) species(name=u'C6Y2-1J', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1396.00], [ 1.75975194E+00, 6.42520985E-02, -3.96352767E-05, 1.15685286E-08, -1.20137340E-12, -1.48945661E+04, 2.27202794E+01]), NASA([1396.00, 5000.00], [ 2.04383273E+01, 2.38253206E-02, -8.04100895E-06, 1.23762461E-09, -7.13843846E-14, -2.16182253E+04, -7.85923730E+01]))) species(name=u'C6Y3-6J', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1428.00], [ 3.01181403E+00, 5.23666148E-02, -2.00629431E-05, -1.05670148E-09, 1.64429373E-12, -1.22517682E+04, 1.96394582E+01]), NASA([1428.00, 5000.00], [ 1.93145300E+01, 2.40496101E-02, -7.97552707E-06, 1.21393244E-09, -6.95022464E-14, -1.87180946E+04, -7.10938989E+01]))) species(name=u'C6Y3-1J', atoms='H:11 C:6 O:1', thermo=(NASA([300.00, 1428.00], [ 3.01181403E+00, 5.23666148E-02, -2.00629431E-05, -1.05670148E-09, 1.64429373E-12, -1.22517682E+04, 1.96394582E+01]), NASA([1428.00, 5000.00], [ 1.93145300E+01, 2.40496101E-02, -7.97552707E-06, 1.21393244E-09, -6.95022464E-14, -1.87180946E+04, -7.10938989E+01]))) species(name=u'C7H14-1', atoms='H:14 C:7', thermo=(NASA([300.00, 1392.00], [-8.09358679E-01, 7.89648824E-02, -4.95897128E-05, 1.57930253E-08, -2.02821634E-12, -1.04146627E+04, 3.44853698E+01]), NASA([1392.00, 5000.00], [ 2.10516278E+01, 3.12760197E-02, -1.06771829E-05, 1.65550145E-09, -9.59594932E-14, -1.83777234E+04, -8.41750939E+01]))) species(name=u'C7H14-2', atoms='H:14 C:7', thermo=(NASA([300.00, 1389.00], [-5.38953650E-02, 7.44295393E-02, -4.28542682E-05, 1.17521061E-08, -1.16517055E-12, -1.18188874E+04, 3.06085980E+01]), NASA([1389.00, 5000.00], [ 2.06209791E+01, 3.15553139E-02, -1.07554876E-05, 1.66593057E-09, -9.64967953E-14, -1.95694445E+04, -8.23986766E+01]))) species(name=u'C7H14-3', atoms='H:14 C:7', thermo=(NASA([300.00, 1388.00], [-4.98371307E-01, 7.49068336E-02, -4.30333630E-05, 1.17133021E-08, -1.13719824E-12, -1.16707063E+04, 3.29566580E+01]), NASA([1388.00, 5000.00], [ 2.03621010E+01, 3.16779587E-02, -1.07777153E-05, 1.66742019E-09, -9.65068542E-14, -1.94856293E+04, -8.10623354E+01]))) species(name=u'C7H131-3', atoms='H:13 C:7', thermo=(NASA([300.00, 1384.00], [-5.60862522E-01, 7.54326016E-02, -4.60711095E-05, 1.34950109E-08, -1.45966663E-12, 6.32990830E+03, 3.35375654E+01]), NASA([1384.00, 5000.00], [ 2.14156908E+01, 2.85177236E-02, -9.66514723E-06, 1.49210849E-09, -8.62535195E-14, -1.70979838E+03, -8.60030226E+01]))) species(name=u'C7H131-4', atoms='H:13 C:7', thermo=(NASA([300.00, 1393.00], [ 7.59883219E-01, 6.65218933E-02, -3.38705045E-05, 6.62244871E-09, -5.39889345E-14, 1.26842125E+04, 3.07767256E+01]), NASA([1393.00, 5000.00], [ 1.95903002E+01, 2.99096858E-02, -1.01928469E-05, 1.57855426E-09, -9.14249512E-14, 5.42884260E+03, -7.29326843E+01]))) species(name=u'C7H131-5', atoms='H:13 C:7', thermo=(NASA([300.00, 1393.00], [ 7.59883219E-01, 6.65218933E-02, -3.38705045E-05, 6.62244871E-09, -5.39889345E-14, 1.26842125E+04, 3.07767256E+01]), NASA([1393.00, 5000.00], [ 1.95903002E+01, 2.99096858E-02, -1.01928469E-05, 1.57855426E-09, -9.14249512E-14, 5.42884260E+03, -7.29326843E+01]))) species(name=u'C7H131-6', atoms='H:13 C:7', thermo=(NASA([300.00, 1393.00], [ 7.59883219E-01, 6.65218933E-02, -3.38705045E-05, 6.62244871E-09, -5.39889345E-14, 1.26842125E+04, 3.07767256E+01]), NASA([1393.00, 5000.00], [ 1.95903002E+01, 2.99096858E-02, -1.01928469E-05, 1.57855426E-09, -9.14249512E-14, 5.42884260E+03, -7.29326843E+01]))) species(name=u'C7H131-7', atoms='H:13 C:7', thermo=(NASA([300.00, 1393.00], [-4.40736730E-01, 7.55083258E-02, -4.85768313E-05, 1.60730287E-08, -2.17974149E-12, 1.43050908E+04, 3.50343173E+01]), NASA([1393.00, 5000.00], [ 2.04254451E+01, 2.93645160E-02, -1.00400399E-05, 1.55828940E-09, -9.03875243E-14, 6.75757861E+03, -7.80202543E+01]))) species(name=u'C7H132-4', atoms='H:13 C:7', thermo=(NASA([300.00, 1389.00], [-3.72763979E-01, 7.27705155E-02, -4.24262213E-05, 1.17101335E-08, -1.15624520E-12, 5.15547887E+03, 3.09838851E+01]), NASA([1389.00, 5000.00], [ 2.02204603E+01, 2.98619421E-02, -1.01919239E-05, 1.58015892E-09, -9.15931884E-14, -2.52466923E+03, -8.14726926E+01]))) species(name=u'C7H132-5', atoms='H:13 C:7', thermo=(NASA([300.00, 1391.00], [ 1.82382661E+00, 6.10673441E-02, -2.62220491E-05, 2.14472121E-09, 8.93751848E-13, 1.12216271E+04, 2.53795314E+01]), NASA([1391.00, 5000.00], [ 1.90854765E+01, 3.01791168E-02, -1.02513232E-05, 1.58415277E-09, -9.16099642E-14, 4.31614862E+03, -7.06165152E+01]))) species(name=u'C7H132-6', atoms='H:13 C:7', thermo=(NASA([300.00, 1391.00], [ 1.82382661E+00, 6.10673441E-02, -2.62220491E-05, 2.14472121E-09, 8.93751848E-13, 1.12216271E+04, 2.53795314E+01]), NASA([1391.00, 5000.00], [ 1.90854765E+01, 3.01791168E-02, -1.02513232E-05, 1.58415277E-09, -9.16099642E-14, 4.31614862E+03, -7.06165152E+01]))) species(name=u'C7H132-7', atoms='H:13 C:7', thermo=(NASA([300.00, 1390.00], [ 3.58569522E-01, 7.07856603E-02, -4.15780734E-05, 1.18775321E-08, -1.28395050E-12, 1.28940839E+04, 3.09582265E+01]), NASA([1390.00, 5000.00], [ 1.99821175E+01, 2.96591221E-02, -1.01244293E-05, 1.56973641E-09, -9.09863758E-14, 5.57188959E+03, -7.61641862E+01]))) species(name=u'C7H133-1', atoms='H:13 C:7', thermo=(NASA([300.00, 1389.00], [-7.85839985E-02, 7.12349539E-02, -4.17259682E-05, 1.18251338E-08, -1.25384179E-12, 1.30410765E+04, 3.32716438E+01]), NASA([1389.00, 5000.00], [ 1.97137107E+01, 2.97943652E-02, -1.01517896E-05, 1.57209319E-09, -9.10491100E-14, 5.66002000E+03, -7.47727706E+01]))) species(name=u'C7H133-5', atoms='H:13 C:7', thermo=(NASA([300.00, 1388.00], [-8.13432333E-01, 7.32810249E-02, -4.26690697E-05, 1.17112103E-08, -1.13686121E-12, 5.30153685E+03, 3.33028462E+01]), NASA([1388.00, 5000.00], [ 1.99813268E+01, 2.99618307E-02, -1.02051724E-05, 1.58014428E-09, -9.15119629E-14, -2.44655429E+03, -8.02443024E+01]))) species(name=u'C7H133-6', atoms='H:13 C:7', thermo=(NASA([300.00, 1388.00], [ 1.39520323E+00, 6.14606183E-02, -2.62663084E-05, 2.02811054E-09, 9.36702991E-13, 1.13677716E+04, 2.76569852E+01]), NASA([1388.00, 5000.00], [ 1.88327779E+01, 3.03047716E-02, -1.02765174E-05, 1.58631403E-09, -9.16678097E-14, 4.39301285E+03, -6.93248547E+01]))) species(name=u'C7H133-7', atoms='H:13 C:7', thermo=(NASA([300.00, 1389.00], [-7.85839985E-02, 7.12349539E-02, -4.17259682E-05, 1.18251338E-08, -1.25384179E-12, 1.30410765E+04, 3.32716438E+01]), NASA([1389.00, 5000.00], [ 1.97137107E+01, 2.97943652E-02, -1.01517896E-05, 1.57209319E-09, -9.10491100E-14, 5.66002000E+03, -7.47727706E+01]))) species(name=u'C7H13-1D3O', atoms='H:13 C:7 O:1', thermo=(NASA([300.00, 1385.00], [ 1.75836665E+00, 7.85031672E-02, -5.03690559E-05, 1.64406880E-08, -2.20903728E-12, -4.28436460E+03, 2.46022100E+01]), NASA([1385.00, 5000.00], [ 2.45962638E+01, 2.91695918E-02, -1.01515243E-05, 1.59445051E-09, -9.32566850E-14, -1.27137607E+04, -9.96395968E+01]))) species(name=u'C7H13-2D4O', atoms='H:13 C:7 O:1', thermo=(NASA([300.00, 1383.00], [ 2.63531821E+00, 7.36578610E-02, -4.33517009E-05, 1.23129314E-08, -1.34071479E-12, -5.71335565E+03, 2.01138895E+01]), NASA([1383.00, 5000.00], [ 2.41090151E+01, 2.95611974E-02, -1.02814801E-05, 1.61418484E-09, -9.43829333E-14, -1.38756865E+04, -9.75312193E+01]))) species(name=u'C7H13-3D5O', atoms='H:13 C:7 O:1', thermo=(NASA([300.00, 1383.00], [ 2.19575759E+00, 7.38969654E-02, -4.30597626E-05, 1.19763351E-08, -1.24916735E-12, -5.55965639E+03, 2.24865296E+01]), NASA([1383.00, 5000.00], [ 2.37587144E+01, 2.98416387E-02, -1.03744412E-05, 1.62830253E-09, -9.51890868E-14, -1.37728890E+04, -9.57179560E+01]))) species(name=u'C7H14OH-1J2', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1396.00], [ 1.21072127E+00, 8.32765482E-02, -5.34939093E-05, 1.77237371E-08, -2.40178894E-12, -2.06442678E+04, 3.03879690E+01]), NASA([1396.00, 5000.00], [ 2.38166116E+01, 3.29487814E-02, -1.12036524E-05, 1.73236311E-09, -1.00218147E-13, -2.87703608E+04, -9.19434776E+01]))) species(name=u'C7H14OH-2J1', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1402.00], [ 8.16287767E-01, 9.08578310E-02, -6.71105637E-05, 2.63947068E-08, -4.28593595E-12, -2.15950059E+04, 2.96490882E+01]), NASA([1402.00, 5000.00], [ 2.50087998E+01, 3.15305124E-02, -1.06261019E-05, 1.63312194E-09, -9.40751455E-14, -2.97161468E+04, -9.92807674E+01]))) species(name=u'C7H14OH-2J3', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1401.00], [ 9.10348667E-01, 8.72019493E-02, -6.09956660E-05, 2.25368413E-08, -3.43473439E-12, -2.27001132E+04, 3.02657448E+01]), NASA([1401.00, 5000.00], [ 2.41756177E+01, 3.20133170E-02, -1.07458095E-05, 1.64715331E-09, -9.47106929E-14, -3.06787328E+04, -9.43545895E+01]))) species(name=u'C7H14OH-3J2', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1401.00], [ 9.10348667E-01, 8.72019493E-02, -6.09956660E-05, 2.25368413E-08, -3.43473439E-12, -2.27001132E+04, 3.02657448E+01]), NASA([1401.00, 5000.00], [ 2.41756177E+01, 3.20133170E-02, -1.07458095E-05, 1.64715331E-09, -9.47106929E-14, -3.06787328E+04, -9.43545895E+01]))) species(name=u'C7H14OH-3J4', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1401.00], [ 9.10348667E-01, 8.72019493E-02, -6.09956660E-05, 2.25368413E-08, -3.43473439E-12, -2.27001132E+04, 3.02657448E+01]), NASA([1401.00, 5000.00], [ 2.41756177E+01, 3.20133170E-02, -1.07458095E-05, 1.64715331E-09, -9.47106929E-14, -3.06787328E+04, -9.43545895E+01]))) species(name=u'C7H14OH-4J3', atoms='H:15 C:7 O:1', thermo=(NASA([300.00, 1401.00], [ 9.10348667E-01, 8.72019493E-02, -6.09956660E-05, 2.25368413E-08, -3.43473439E-12, -2.27001132E+04, 3.02657448E+01]), NASA([1401.00, 5000.00], [ 2.41756177E+01, 3.20133170E-02, -1.07458095E-05, 1.64715331E-09, -9.47106929E-14, -3.06787328E+04, -9.43545895E+01]))) species(name=u'C7H14OH-1O2-2', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1403.00], [ 8.62497819E-01, 1.01693666E-01, -7.43995933E-05, 2.81050374E-08, -4.31255025E-12, -3.96992260E+04, 3.39577229E+01]), NASA([1403.00, 5000.00], [ 2.96517284E+01, 3.27070176E-02, -1.11327901E-05, 1.72285104E-09, -9.97346708E-14, -4.94593269E+04, -1.19933256E+02]))) species(name=u'C7H14OH-2O2-1', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1401.00], [ 5.37268604E-01, 1.02515862E-01, -7.68815510E-05, 3.03521838E-08, -4.92329087E-12, -3.96260600E+04, 3.58384566E+01]), NASA([1401.00, 5000.00], [ 2.87755285E+01, 3.34750290E-02, -1.14005874E-05, 1.76476211E-09, -1.02173530E-13, -4.91233276E+04, -1.14722340E+02]))) species(name=u'C7H14OH-2O2-3', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 9.53439399E-01, 1.04452051E-01, -8.20570973E-05, 3.39454494E-08, -5.71650860E-12, -4.18203504E+04, 3.19524737E+01]), NASA([1407.00, 5000.00], [ 2.91474754E+01, 3.26332166E-02, -1.09950902E-05, 1.68957012E-09, -9.73167191E-14, -5.09733381E+04, -1.17279245E+02]))) species(name=u'C7H14OH-3O2-2', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 9.53439399E-01, 1.04452051E-01, -8.20570973E-05, 3.39454494E-08, -5.71650860E-12, -4.18203504E+04, 3.19524737E+01]), NASA([1407.00, 5000.00], [ 2.91474754E+01, 3.26332166E-02, -1.09950902E-05, 1.68957012E-09, -9.73167191E-14, -5.09733381E+04, -1.17279245E+02]))) species(name=u'C7H14OH-3O2-4', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 9.53439399E-01, 1.04452051E-01, -8.20570973E-05, 3.39454494E-08, -5.71650860E-12, -4.18203504E+04, 3.19524737E+01]), NASA([1407.00, 5000.00], [ 2.91474754E+01, 3.26332166E-02, -1.09950902E-05, 1.68957012E-09, -9.73167191E-14, -5.09733381E+04, -1.17279245E+02]))) species(name=u'C7H14OH-4O2-3', atoms='H:15 C:7 O:3', thermo=(NASA([300.00, 1407.00], [ 9.53439399E-01, 1.04452051E-01, -8.20570973E-05, 3.39454494E-08, -5.71650860E-12, -4.18203504E+04, 3.19524737E+01]), NASA([1407.00, 5000.00], [ 2.91474754E+01, 3.26332166E-02, -1.09950902E-05, 1.68957012E-09, -9.73167191E-14, -5.09733381E+04, -1.17279245E+02]))) species(name=u'C5D2Y1', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1390.00], [ 3.69688874E-04, 5.71382743E-02, -4.15287925E-05, 1.58289787E-08, -2.49867087E-12, -1.87655817E+04, 2.75869712E+01]), NASA([1390.00, 5000.00], [ 1.62588601E+01, 1.87787531E-02, -6.45805165E-06, 1.00641261E-09, -5.85466414E-14, -2.44023233E+04, -5.96450353E+01]))) species(name=u'C5D2Y1-1R', atoms='H:7 C:5 O:1', thermo=(NASA([300.00, 1390.00], [ 7.67163837E-01, 5.23888982E-02, -3.85650887E-05, 1.48263722E-08, -2.35263797E-12, -2.36668558E+02, 2.50746199E+01]), NASA([1390.00, 5000.00], [ 1.58396423E+01, 1.66571765E-02, -5.74155776E-06, 8.96152306E-10, -5.21898413E-14, -5.43955462E+03, -5.57243534E+01]))) species(name=u'C3Y1-3OR', atoms='H:5 C:3 O:2', thermo=(NASA([300.00, 1409.00], [ 2.64167269E+00, 2.94283641E-02, -1.29127845E-05, 3.88757872E-10, 7.42968763E-13, -2.41114860E+04, 1.89330066E+01]), NASA([1409.00, 5000.00], [ 1.24458641E+01, 1.15135588E-02, -3.89008277E-06, 5.99667928E-10, -3.46406544E-14, -2.78997305E+04, -3.52984011E+01]))) species(name=u'C4Y1-3OR', atoms='H:7 C:4 O:2', thermo=(NASA([300.00, 1417.00], [ 3.94683511E+00, 3.65984570E-02, -1.24268392E-05, -2.56058969E-09, 1.66288190E-12, -2.13506683E+04, 1.18427218E+01]), NASA([1417.00, 5000.00], [ 1.64998473E+01, 1.58390093E-02, -5.41015815E-06, 8.39905247E-10, -4.87505919E-14, -2.64232542E+04, -5.83737300E+01]))) species(name=u'C6D2Y1', atoms='H:10 C:6 O:1', thermo=(NASA([300.00, 1392.00], [-2.69585026E-01, 6.98099901E-02, -5.04217305E-05, 1.90982509E-08, -2.99716926E-12, -2.16923258E+04, 3.05709242E+01]), NASA([1392.00, 5000.00], [ 1.95305471E+01, 2.32320952E-02, -7.99721990E-06, 1.24699364E-09, -7.25687500E-14, -2.85719761E+04, -7.57135584E+01]))) species(name=u'C6D2Y1-1R', atoms='H:9 C:6 O:1', thermo=(NASA([300.00, 1392.00], [ 5.03660007E-01, 6.50190464E-02, -4.73912739E-05, 1.80513164E-08, -2.84079598E-12, -3.16399550E+03, 2.80316159E+01]), NASA([1392.00, 5000.00], [ 1.91108039E+01, 2.11064142E-02, -7.27838190E-06, 1.13627682E-09, -6.61818880E-14, -9.60886866E+03, -7.17888495E+01]))) species(name=u'H15DE25DM', atoms='H:14 C:8', thermo=(NASA([300.00, 1395.00], [-1.71853441E+00, 8.82613783E-02, -6.03140500E-05, 2.15862289E-08, -3.19690882E-12, -1.95255748E+03, 3.86048681E+01]), NASA([1395.00, 5000.00], [ 2.25355644E+01, 3.23955734E-02, -1.10270814E-05, 1.70640907E-09, -9.87758061E-14, -1.04808866E+04, -9.19784905E+01]))) species(name=u'H15DE25DM-S', atoms='H:13 C:8', thermo=(NASA([300.00, 1395.00], [-2.04235551E+00, 8.66261688E-02, -5.99110976E-05, 2.15551630E-08, -3.18976697E-12, 1.50224279E+04, 3.96917763E+01]), NASA([1395.00, 5000.00], [ 2.21422958E+01, 3.06966055E-02, -1.04617380E-05, 1.62037747E-09, -9.38578511E-14, 6.56045671E+03, -9.04059585E+01]))) species(name=u'H15DE25DM-A', atoms='H:13 C:8', thermo=(NASA([300.00, 1391.00], [-2.21863377E+00, 8.91652629E-02, -6.33360636E-05, 2.32007379E-08, -3.46329567E-12, 1.61971179E+04, 4.15116620E+01]), NASA([1391.00, 5000.00], [ 2.33282646E+01, 2.93694154E-02, -9.94258906E-06, 1.53368063E-09, -8.86030202E-14, 7.37319036E+03, -9.55902415E+01]))) species(name=u'H15DE25DM-AO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1378.00], [ 3.03691957E+00, 7.50640438E-02, -4.17779534E-05, 1.07915725E-08, -9.97734397E-13, 6.11649780E+03, 2.04746031E+01]), NASA([1378.00, 5000.00], [ 2.50985951E+01, 3.15085628E-02, -1.10076915E-05, 1.73332426E-09, -1.01557468E-13, -2.49465338E+03, -1.01097942E+02]))) species(name=u'H15DE25DM-SO', atoms='H:13 C:8 O:1', thermo=(NASA([300.00, 1388.00], [ 9.30464015E-01, 8.71669873E-02, -5.99582593E-05, 2.15026041E-08, -3.21687573E-12, 4.19310073E+03, 2.90924508E+01]), NASA([1388.00, 5000.00], [ 2.60152179E+01, 3.04295766E-02, -1.05676513E-05, 1.65746547E-09, -9.68470091E-14, -4.79568520E+03, -1.06442472E+02]))) species(name=u'H15DE2M-T', atoms='H:11 C:7', thermo=(NASA([300.00, 1389.00], [ 3.88856066E-01, 6.70215700E-02, -4.29671268E-05, 1.42489875E-08, -1.96105571E-12, 3.03627273E+04, 2.95444186E+01]), NASA([1389.00, 5000.00], [ 1.90144729E+01, 2.61932198E-02, -9.01183878E-06, 1.40455988E-09, -8.17075251E-14, 2.35551101E+04, -7.15568628E+01]))) species(name=u'IC4H7CHO', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1391.00], [-1.20982776E+00, 5.92603375E-02, -4.26960089E-05, 1.60356164E-08, -2.49347521E-12, -1.56205327E+04, 3.53137305E+01]), NASA([1391.00, 5000.00], [ 1.59171638E+01, 1.93357284E-02, -6.70857943E-06, 1.05155191E-09, -6.14175906E-14, -2.16140735E+04, -5.67616631E+01]))) species(name=u'L-C6H4', atoms='H:4 C:6', thermo=(NASA([300.00, 1000.00], [ 2.95902250E-01, 5.80533180E-02, -6.77667560E-05, 4.33767620E-08, -1.14188640E-11, 6.00013710E+04, 2.23189700E+01]), NASA([1000.00, 3000.00], [ 1.27151820E+01, 1.38396620E-02, -4.37654400E-06, 3.15416360E-10, 4.66190260E-14, 5.70311480E+04, -3.94646000E+01])), note=u'H6W/94') species(name=u'C-C6H4', atoms='H:4 C:6', thermo=(NASA([300.00, 1000.00], [-3.09912680E+00, 5.40305640E-02, -4.08390040E-05, 1.07388370E-08, 9.80784900E-13, 5.22057110E+04, 3.74152070E+01]), NASA([1000.00, 3000.00], [ 1.38492090E+01, 7.88079200E-03, 1.82438360E-06, -2.11691660E-09, 3.74599770E-13, 4.74463400E+04, -5.04049530E+01])), note=u'H6W/94') species(name=u'C6H3', atoms='H:3 C:6', thermo=(NASA([300.00, 1000.00], [ 1.17906190E+00, 5.55473600E-02, -7.30761680E-05, 5.20767360E-08, -1.50469640E-11, 8.56473120E+04, 1.91791990E+01]), NASA([1000.00, 3000.00], [ 5.81883430E+00, 2.79334080E-02, -1.78254270E-05, 5.37025360E-09, -6.17076270E-13, 8.51882500E+04, -9.21478270E-01])), note=u'H6W/94') species(name=u'C6H2', atoms='H:2 C:6', thermo=(NASA([300.00, 1000.00], [-1.59326240E+00, 8.05301450E-02, -1.48006490E-04, 1.33000310E-07, -4.53323130E-11, 8.32732270E+04, 2.79808730E+01]), NASA([1000.00, 3000.00], [ 1.32262810E+01, 7.39043020E-03, -2.27153810E-06, 2.58752170E-10, -5.53567410E-15, 8.05652580E+04, -4.12011760E+01])), note=u'P1/93') species(name=u'C6H6', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [ 5.04818632E-01, 1.85020642E-02, 7.38345881E-05, -1.18135741E-07, 5.07210429E-11, 8.55247913E+03, 2.16412893E+01]), NASA([1000.00, 6000.00], [ 1.10809576E+01, 2.07176746E-02, -7.52145991E-06, 1.22320984E-09, -7.36091279E-14, 4.30641035E+03, -4.00413310E+01])), note=u'G6/01') species(name=u'FULVENE', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [-7.18131910E-01, 3.79343120E-02, 1.13988370E-05, -4.13335030E-08, 1.80559270E-11, 2.42238250E+04, 2.78557140E+01]), NASA([1000.00, 5000.00], [ 1.11035250E+01, 2.06006850E-02, -7.53022240E-06, 1.23886950E-09, -7.54159760E-14, 2.03618430E+04, -3.66651970E+01])), note=u'0') species(name=u'C6H5', atoms='H:5 C:6', thermo=(NASA([200.00, 1000.00], [ 2.10306633E-01, 2.04745507E-02, 5.89743006E-05, -1.01534255E-07, 4.47105660E-11, 3.95468722E+04, 2.52910455E+01]), NASA([1000.00, 6000.00], [ 1.08444762E+01, 1.73212473E-02, -6.29233249E-06, 1.02369961E-09, -6.16216828E-14, 3.55598475E+04, -3.53735134E+01])), note=u'T04/02') species(name=u'C6H5OO', atoms='H:5 C:6 O:2', thermo=(NASA([300.00, 1403.00], [-2.99164672E+00, 7.03857150E-02, -6.34400574E-05, 2.91548920E-08, -5.30706938E-12, 1.41320240E+04, 4.20142955E+01]), NASA([1403.00, 5000.00], [ 1.67078262E+01, 1.62326229E-02, -5.47969630E-06, 8.43510060E-10, -4.86562431E-14, 8.14242915E+03, -6.08346973E+01])), note=u'3/26/9THERM') species(name=u'C6H5OOH', atoms='H:6 C:6 O:2', thermo=(NASA([300.00, 1404.00], [-4.03105975E+00, 7.96101888E-02, -7.21655013E-05, 3.27610696E-08, -5.85584239E-12, -3.10973017E+03, 4.54324978E+01]), NASA([1404.00, 5000.00], [ 1.92317474E+01, 1.63154699E-02, -5.53448904E-06, 8.55059974E-10, -4.94583790E-14, -1.01971012E+04, -7.61674471E+01])), note=u'3/26/9THERM') species(name=u'C6H5OH', atoms='H:6 C:6 O:1', thermo=(NASA([300.00, 1000.00], [-1.69565390E+00, 5.22712990E-02, -7.20240500E-06, -3.58596030E-08, 2.04490730E-11, -1.32841210E+04, 3.25421600E+01]), NASA([1000.00, 5000.00], [ 1.49120730E+01, 1.83781350E-02, -6.19831280E-06, 9.19832210E-10, -4.92095650E-14, -1.83751990E+04, -5.59241030E+01])), note=u'L4/84') species(name=u'C6H5O', atoms='H:5 C:6 O:1', thermo=(NASA([200.00, 1000.00], [-4.66204455E-01, 4.13443975E-02, 1.32412991E-05, -5.72872769E-08, 2.89763707E-11, 4.77858391E+03, 2.76990274E+01]), NASA([1000.00, 6000.00], [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06, 1.03492308E-09, -6.23410504E-14, 2.87274751E+02, -4.88181680E+01])), note=u'T05/02') species(name=u'C6H4OH', atoms='H:5 C:6 O:1', thermo=(NASA([300.00, 1402.00], [-5.99875435E+00, 8.59063379E-02, -9.12525636E-05, 4.72275890E-08, -9.35576749E-12, 1.78621926E+04, 4.99931427E+01]), NASA([1402.00, 5000.00], [ 1.73187560E+01, 1.36366984E-02, -4.68316332E-06, 7.29071204E-10, -4.23805358E-14, 1.14990276E+04, -6.89986593E+01])), note=u'4/9/9THERM') species(name=u'OC6H4OH', atoms='H:5 C:6 O:2', thermo=(NASA([300.00, 1403.00], [-8.02205657E+00, 1.09403210E-01, -1.23489276E-04, 6.56286805E-08, -1.31527870E-11, -1.55949156E+04, 5.72175202E+01]), NASA([1403.00, 5000.00], [ 2.22718210E+01, 1.21038561E-02, -4.18429526E-06, 6.54475399E-10, -3.81746504E-14, -2.34827539E+04, -9.61035467E+01])), note=u'4/9/9THERM') species(name=u'O-C6H4O2', atoms='H:4 C:6 O:2', thermo=(NASA([270.00, 1370.00], [-2.36179712E+00, 6.86058343E-02, -6.39129516E-05, 3.06903009E-08, -5.97357785E-12, -1.26704431E+04, 3.53724482E+01]), NASA([1370.00, 3000.00], [ 1.23614349E+01, 2.40491397E-02, -1.16529057E-05, 2.71332785E-09, -2.47593219E-13, -1.67079717E+04, -4.00310857E+01])), note=u'AK0405') species(name=u'P-C6H4O2', atoms='H:4 C:6 O:2', thermo=(NASA([270.00, 1370.00], [-2.43170113E+00, 6.87937608E-02, -6.41382837E-05, 3.08126855E-08, -5.99832072E-12, -1.65696994E+04, 3.48309430E+01]), NASA([1370.00, 3000.00], [ 1.23423732E+01, 2.40612690E-02, -1.16565184E-05, 2.71393504E-09, -2.47643065E-13, -2.06185312E+04, -4.08244024E+01])), note=u'AK0405') species(name=u'O-OC6H5OJ', atoms='H:5 C:6 O:2', thermo=(NASA([300.00, 1400.00], [-2.65459198E+00, 7.17179095E-02, -6.31552372E-05, 2.81132946E-08, -4.97463333E-12, 6.45283150E+03, 3.81123139E+01]), NASA([1400.00, 5000.00], [ 1.84625733E+01, 1.57607263E-02, -5.44671499E-06, 8.51765760E-10, -4.96759541E-14, -1.72770226E+02, -7.28742484E+01])), note=u'WKM') species(name=u'P-OC6H5OJ', atoms='H:5 C:6 O:2', thermo=(NASA([300.00, 1400.00], [-3.29683290E+00, 7.27365977E-02, -6.36158220E-05, 2.80683553E-08, -4.92279426E-12, 6.73402222E+03, 4.09349895E+01]), NASA([1400.00, 5000.00], [ 1.82799770E+01, 1.59280974E-02, -5.50765220E-06, 8.61649836E-10, -5.02677539E-14, -6.25907994E+01, -7.25809444E+01])), note=u'WKM') species(name=u'P-C6H3O2', atoms='H:3 C:6 O:2', thermo=(NASA([270.00, 1290.00], [-1.57852347E+00, 6.55376473E-02, -6.50308721E-05, 3.32026554E-08, -6.86665555E-12, 1.51750093E+04, 3.31518638E+01]), NASA([1290.00, 3000.00], [ 1.22963699E+01, 2.15055142E-02, -1.07516136E-05, 2.57528163E-09, -2.41023652E-13, 1.15428998E+04, -3.72584002E+01])), note=u'AK0505') species(name=u'C5H6', atoms='H:6 C:5', thermo=(NASA([200.00, 1000.00], [ 8.61089570E-01, 1.48040310E-02, 7.21088950E-05, -1.13380550E-07, 4.86899720E-11, 1.48017550E+04, 2.13534530E+01]), NASA([1000.00, 6000.00], [ 9.97578480E+00, 1.89055430E-02, -6.84114610E-06, 1.10993400E-09, -6.66802360E-14, 1.10816930E+04, -3.22094540E+01])), note=u'T1/90') species(name=u'C5H5', atoms='H:5 C:5', thermo=(NASA([298.15, 969.35], [-3.97555452E+00, 7.41370991E-02, -1.11803345E-04, 9.04628776E-08, -2.80999747E-11, 3.01769405E+04, 3.67153636E+01]), NASA([969.35, 3500.00], [ 1.33675715E+00, 3.24793912E-02, -1.67587774E-05, 4.03514137E-09, -3.70739036E-13, 3.00730524E+04, 1.60315806E+01])), note=u'TAK0505') species(name=u'C5H6-L', atoms='H:6 C:5', thermo=(NASA([300.00, 1372.00], [ 3.58448213E+00, 3.24459626E-02, -1.70150991E-05, 4.22715914E-09, -4.18452556E-13, 2.76514681E+04, 9.60644208E+00]), NASA([1372.00, 5000.00], [ 1.29600892E+01, 1.48953758E-02, -5.23622902E-06, 8.27916389E-10, -4.86464523E-14, 2.38180800E+04, -4.25312093E+01])), note=u'2/5/9THERM') species(name=u'C#CCVCCJ', atoms='H:5 C:5', thermo=(NASA([300.00, 1396.00], [-6.16143558E-01, 5.06466579E-02, -4.48561743E-05, 2.02459419E-08, -3.64542145E-12, 4.71532377E+04, 2.71623299E+01]), NASA([1396.00, 5000.00], [ 1.41230912E+01, 1.14233190E-02, -3.95851276E-06, 6.20128961E-10, -3.62097887E-14, 4.25158384E+04, -5.02942871E+01])), note=u'GLAR') species(name=u'C5H7', atoms='H:7 C:5', thermo=(NASA([300.00, 1377.00], [-6.75118368E+00, 6.06461693E-02, -4.01260152E-05, 1.22051562E-08, -1.33459844E-12, 2.01365277E+04, 5.62694938E+01]), NASA([1377.00, 5000.00], [ 1.36630213E+01, 1.68061358E-02, -5.98746539E-06, 9.55341072E-10, -5.64951981E-14, 1.27238941E+04, -5.46331286E+01])), note=u'1/22/9WKM') species(name=u'CVCCJCVC', atoms='H:7 C:5', thermo=(NASA([300.00, 1388.00], [-2.94595603E+00, 5.68783623E-02, -4.31336497E-05, 1.68169537E-08, -2.67926433E-12, 2.35156925E+04, 3.98188778E+01]), NASA([1388.00, 5000.00], [ 1.40879309E+01, 1.62398907E-02, -5.64768950E-06, 8.86857524E-10, -5.18698993E-14, 1.76798698E+04, -5.13735038E+01])), note=u'3/1/95Z&B') species(name=u'CVCCVCCJ', atoms='H:7 C:5', thermo=(NASA([300.00, 1386.00], [-1.60087476E+00, 5.38764703E-02, -3.96302225E-05, 1.49599474E-08, -2.31995284E-12, 2.31199746E+04, 3.35492960E+01]), NASA([1386.00, 5000.00], [ 1.47302883E+01, 1.59030900E-02, -5.57729508E-06, 8.80604825E-10, -5.16963733E-14, 1.74050791E+04, -5.42670706E+01])), note=u'Z&B') species(name=u'CVCCJCVCOH', atoms='H:7 C:5 O:1', thermo=(NASA([300.00, 1397.00], [-2.91175436E+00, 6.69362484E-02, -5.71603047E-05, 2.48753749E-08, -4.33243894E-12, 1.96441523E+03, 4.17454344E+01]), NASA([1397.00, 5000.00], [ 1.67465815E+01, 1.58357240E-02, -5.44954706E-06, 8.49881387E-10, -4.94743246E-14, -4.30972870E+03, -6.19378748E+01])), note=u'10/6/95Z&B') species(name=u'HOCVCCVO', atoms='H:4 C:3 O:2', thermo=(NASA([300.00, 1413.00], [-2.01837189E+00, 6.26539783E-02, -6.73359280E-05, 3.39430425E-08, -6.48917648E-12, -3.31367523E+04, 3.18162860E+01]), NASA([1413.00, 5000.00], [ 1.66505478E+01, 6.11745137E-03, -2.09080785E-06, 3.24985683E-10, -1.88875073E-14, -3.82179939E+04, -6.36794754E+01])), note=u'1/26/9WKM') species(name=u'CVCCVCCOH', atoms='H:8 C:5 O:1', thermo=(NASA([300.00, 1396.00], [-5.31488384E-01, 6.06983915E-02, -4.81499862E-05, 2.00308244E-08, -3.38987282E-12, -1.03301302E+04, 3.07961436E+01]), NASA([1396.00, 5000.00], [ 1.63079670E+01, 1.79957763E-02, -6.03115896E-06, 9.23992259E-10, -5.31254053E-14, -1.58204603E+04, -5.84137244E+01])), note=u'1/23/9WKM') species(name=u'OC5H7O', atoms='H:7 C:5 O:2', thermo=(NASA([300.00, 1375.00], [ 4.88394767E+00, 4.03401300E-02, -1.97774150E-05, 3.68903501E-09, -3.40202384E-14, -2.35295942E+04, 9.97070337E+00]), NASA([1375.00, 5000.00], [ 1.65416953E+01, 1.86677673E-02, -6.44836048E-06, 1.00787611E-09, -5.87521858E-14, -2.82017168E+04, -5.47258181E+01])), note=u'1/22/9WKM') species(name=u'OC4H6O', atoms='H:6 C:4 O:2', thermo=(NASA([300.00, 1382.00], [ 4.21628848E+00, 3.57422725E-02, -2.04226185E-05, 5.63821367E-09, -5.88888993E-13, -3.72055911E+04, 1.02814620E+01]), NASA([1382.00, 5000.00], [ 1.41894774E+01, 1.53345510E-02, -5.24594862E-06, 8.14655154E-10, -4.72759368E-14, -4.10001835E+04, -4.43771751E+01])), note=u'1/23/9WKM') species(name=u'OC4H5O', atoms='H:5 C:4 O:2', thermo=(NASA([300.00, 1388.00], [ 4.60550978E+00, 3.30498712E-02, -2.13102363E-05, 7.37021089E-09, -1.08289438E-12, -1.85460831E+04, 1.01599453E+01]), NASA([1388.00, 5000.00], [ 1.32138775E+01, 1.37339051E-02, -4.62639517E-06, 7.10941370E-10, -4.09538499E-14, -2.16535271E+04, -3.64185255E+01])), note=u'1/23/9WKM') species(name=u'O2CCHOOJ', atoms='H:1 C:2 O:4', thermo=(NASA([300.00, 1682.00], [ 8.91497688E+00, 8.60571847E-03, 5.24416766E-07, -2.79301331E-09, 7.62963051E-13, -3.40867754E+04, -8.72978273E+00]), NASA([1682.00, 5000.00], [ 1.09910849E+01, 7.46985861E-03, -2.75568271E-06, 4.51353051E-10, -2.72108652E-14, -3.51335323E+04, -2.11652231E+01])), note=u'Z&B') species(name=u'HOCVCCJVO', atoms='H:3 C:3 O:2', thermo=(NASA([300.00, 1414.00], [ 6.07270082E-01, 4.96011303E-02, -5.32300885E-05, 2.68392951E-08, -5.13094510E-12, -1.58814562E+04, 1.94817133E+01]), NASA([1414.00, 5000.00], [ 1.52720985E+01, 5.02586331E-03, -1.68408578E-06, 2.58390706E-10, -1.48849424E-14, -1.98506828E+04, -5.54641734E+01])), note=u'1/26/9WKM') species(name=u'C5H5OH', atoms='H:6 C:5 O:1', thermo=(NASA([300.00, 1398.00], [-4.26822012E+00, 6.62446749E-02, -5.68494038E-05, 2.46858526E-08, -4.26820696E-12, -5.75581338E+03, 4.47962850E+01]), NASA([1398.00, 5000.00], [ 1.53433477E+01, 1.50754059E-02, -5.13553582E-06, 7.95807816E-10, -4.61311517E-14, -1.19645453E+04, -5.85204430E+01])), note=u'5/2/91THE.M') species(name=u'C5H5O', atoms='H:5 C:5 O:1', thermo=(NASA([300.00, 1392.00], [-2.83112840E+00, 5.67277287E-02, -4.44757303E-05, 1.74924447E-08, -2.76004847E-12, 2.04992154E+04, 3.69634411E+01]), NASA([1392.00, 5000.00], [ 1.48322894E+01, 1.40483376E-02, -4.92302051E-06, 7.77041219E-10, -4.56103939E-14, 1.45523665E+04, -5.73228191E+01])), note=u'5/16/90THERM') species(name=u'C5H4OH', atoms='H:5 C:5 O:1', thermo=(NASA([200.00, 1000.00], [-1.28398054E+00, 4.90298511E-02, -1.35844414E-05, -2.92983743E-08, 1.90820619E-11, 6.37364803E+03, 3.08073591E+01]), NASA([1000.00, 6000.00], [ 1.33741248E+01, 1.51996469E-02, -5.45685046E-06, 8.80944866E-10, -5.27493258E-14, 2.20358027E+03, -4.59569069E+01])), note=u'T8/99') species(name=u'C5H4O', atoms='H:4 C:5 O:1', thermo=(NASA([200.00, 1000.00], [ 2.64576497E-01, 3.34873827E-02, 1.67738470E-06, -2.96207455E-08, 1.54431476E-11, 5.11159287E+03, 2.35409513E+01]), NASA([1000.00, 6000.00], [ 1.00806824E+01, 1.61143465E-02, -5.83314509E-06, 9.46759320E-10, -5.68972206E-14, 1.94364771E+03, -2.94521623E+01])), note=u'T8/99') species(name=u'C5H3O', atoms='H:3 C:5 O:1', thermo=(NASA([300.00, 1500.00], [-3.03242604E+00, 5.43937201E-02, -4.95018348E-05, 2.25523751E-08, -4.10727920E-12, 3.35644081E+04, 3.78374823E+01]), NASA([1500.00, 3500.00], [ 1.19961781E+01, 1.34287065E-02, -5.90045309E-06, 1.22553862E-09, -9.86114716E-14, 2.89592010E+04, -4.07548249E+01])), note=u'TAK0905') species(name=u'CJVCCVCCVO', atoms='H:5 C:5 O:1', thermo=(NASA([300.00, 1396.00], [-5.06628841E-01, 6.04671965E-02, -5.97396749E-05, 2.96804228E-08, -5.76240010E-12, 2.42765544E+04, 2.82994148E+01]), NASA([1396.00, 5000.00], [ 1.62360823E+01, 1.18297101E-02, -4.11454219E-06, 6.46026823E-10, -3.77767639E-14, 1.93499885E+04, -5.83498817E+01])), note=u'2/5/9THERM') species(name=u'CVCCVCCJVO', atoms='H:5 C:5 O:1', thermo=(NASA([300.00, 1399.00], [-2.18492198E-01, 5.92100223E-02, -5.89241174E-05, 2.97411920E-08, -5.85244770E-12, 1.20600764E+04, 2.55968530E+01]), NASA([1399.00, 5000.00], [ 1.53178248E+01, 1.27352911E-02, -4.35882964E-06, 6.76912763E-10, -3.92771371E-14, 7.60582726E+03, -5.43599625E+01])), note=u'2/5/9THERM') species(name=u'CJVCCVO', atoms='H:3 C:3 O:1', thermo=(NASA([300.00, 1402.00], [ 1.46654466E+00, 3.23390476E-02, -3.05588208E-05, 1.44081861E-08, -2.65600505E-12, 1.78850058E+04, 1.80850321E+01]), NASA([1402.00, 5000.00], [ 1.07482537E+01, 6.19822688E-03, -2.06130981E-06, 3.14418872E-10, -1.80309517E-14, 1.51410162E+04, -3.01266033E+01])), note=u'4/8/94THERM') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \H2_O2 # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \H2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1 three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0], efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 CH4:2.0 C2H6:3.0 HE:0.83') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ______________________________________________________________________________ # \REACTIONCLASS: \ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \SITE: \UNDEF # Reaction 2 reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0]) # \AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) # Reaction 3 reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0]) # \AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK # ------------------------------------------------------------------------------ # \ENDSUBMECH: \H2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \O2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 4 three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0], efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.83 CH4:2.0 C2H6:3.0 HE:0.83') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 5 reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0]) # \AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309C316 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \O2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \H2O # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 6 three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0], efficiencies='H2:0.73 C2H6:3.0 H2O:3.65 AR:0.38 CH4:2.0') # \AUTHOR: AK !\REF: LI IJCK 36: 566C575, 2004 # ______________________________________________________________________________ # \REACTIONCLASS: \ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 7 reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8]) # \AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 8 three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0], efficiencies='CO2:2.0 CO:1.5 H2:2.5 H2O:12.0 AR:0.75 CH4:2.0 C2H6:3.0 HE:0.75') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ============================================================================== # \SUBSPECIES: \OHV # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION # ______________________________________________________________________________ # Reaction 9 three_body_reaction('H + O + M <=> OHV + M', [1.500000e+13, 0.0, 5975.0], efficiencies='H2:1.0 H2O:6.5 AR:0.35 N2:0.4 O2:0.4') # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # ______________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION # ______________________________________________________________________________ # Reaction 10 reaction('OHV + H2O <=> OH + H2O', [5.930000e+12, 0.5, -860.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 11 reaction('OHV + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 12 reaction('OHV + N2 <=> OH + N2', [1.080000e+11, 0.5, -1242.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 13 reaction('OHV + OH <=> OH + OH', [6.010000e+12, 0.5, -764.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 14 reaction('OHV + H <=> OH + H', [1.310000e+12, 0.5, -167.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 15 reaction('OHV + AR <=> OH + AR', [1.690000e+12, 0.0, 4135.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 16 reaction('OHV <=> OH', [1.450000e+06, 0.0, 0.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 17 reaction('OHV + O2 <=> OH + O2', [2.100000e+12, 0.5, -478.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 18 reaction('OHV + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 19 reaction('OHV + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 20 reaction('OHV + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # ============================================================================== # \ENDSUBSPECIES: \OHV # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \H2O # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \H2O2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 21 falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', kf=[2.000000e+12, 0.9, 48749.0], kf0=[2.490000e+24, -2.3, 48749.0], efficiencies='CO2:1.6 CO:2.8 H2O2:7.7 H2:3.7 H2O:7.65 N2:1.5 O2:1.2 HE:0.65', falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) # \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011) # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 22 reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 23 reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0]) # \AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 # Reaction 24 reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 25 reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0], options='duplicate') # \AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 # Reaction 26 reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 27 reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0]) # \AUTHOR: # Reaction 28 reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78]) # \AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 # Reaction 29 reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0]) # \AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 30 reaction('OH + HO2 <=> H2O + O2', [7.000000e+12, 0.0, -1092.96], options='duplicate') # \AUTHOR: !\REF: hong pci 2013 1015C # Reaction 31 reaction('OH + HO2 <=> H2O + O2', [4.500000e+14, 0.0, 10929.6], options='duplicate') # Reaction 32 reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.8832], options='duplicate') # \AUTHOR: AK !\REF: hong pci 2013, kapel 2002 # Reaction 33 reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 34 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.650000e+12, 0.44, 0.0], kf0=[1.737000e+19, -1.23, 0.0], efficiencies='CO2:3.8 CO:1.9 H2:1.3 H2O:10.0 AR:0.5 CH4:2.0 C2H6:3.0 HE:0.64', falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30)) # \AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, otherwise lead to error in flame extinction simulation # ------------------------------------------------------------------------------ # \ENDSUBMECH: \H2O2 # ------------------------------------------------------------------------------ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \H2_O2 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C1 # \MODSUBMECHS: CO, CH2O, CH4, # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \CO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 35 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.362000e+10, 0.0, 2384.0], kf0=[1.173000e+24, -2.79, 4191.0], efficiencies='CO2:3.6 CO:1.75 H2:2.0 H2O:12.0 AR:0.7 HE:0.7') # \AUTHOR: !\REF: MEULLER 99 * 0.76 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 36 reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7], options='duplicate') # \AUTHOR: !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. # Reaction 37 reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 38 reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0]) # \AUTHOR: !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 39 reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) # \AUTHOR: !\REF: 86TSA/ HAM * 0.44 # ============================================================================== # \SUBSPECIES: \CO2 # ============================================================================== # _____________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADIDTION\H # ______________________________________________________________________________ # Reaction 40 reaction('H + CO2 <=> OCHO', [7.500000e+13, 0.0, 29000.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \CO2 # ============================================================================== # ============================================================================== # \SUBSPECIES: \HOCO # ============================================================================== # Reaction 41 pdep_arrhenius('HOCO <=> CO + OH', [(0.001, 'atm'), 1.550000e-08, 2.93, 8768.0], [(0.003, 'atm'), 1.770000e+03, 0.34, 18076.0], [(0.0296, 'atm'), 2.020000e+13, -1.87, 22755.0], [(0.0987, 'atm'), 1.680000e+18, -3.05, 24323.0], [(0.2961, 'atm'), 2.500000e+24, -4.63, 27067.0], [(0.9869, 'atm'), 4.540000e+26, -5.12, 27572.0], [(2.9607, 'atm'), 7.120000e+28, -5.6, 28535.0], [(9.869, 'atm'), 5.480000e+29, -5.7, 28899.0], [(29.607, 'atm'), 9.890000e+31, -6.19, 30518.0], [(98.69, 'atm'), 5.740000e+33, -6.53, 32068.0], [(296.07, 'atm'), 2.610000e+33, -6.29, 32231.0], [(986.9, 'atm'), 6.300000e+32, -5.96, 32470.0]) # \AUTHOR: !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 # Reaction 42 pdep_arrhenius('HOCO <=> CO2 + H', [(0.001, 'atm'), 4.758000e+18, -3.817, 17676.0], [(0.003, 'atm'), 2.225000e+20, -4.149, 19037.0], [(0.0099, 'atm'), 7.564000e+21, -4.434, 20325.0], [(0.0296, 'atm'), 9.107000e+24, -5.189, 22419.0], [(0.0987, 'atm'), 3.144000e+29, -6.376, 25233.0], [(0.2961, 'atm'), 1.150000e+32, -7.037, 26662.0], [(0.9869, 'atm'), 1.069000e+36, -8.107, 29064.0], [(2.9607, 'atm'), 2.438000e+36, -8.153, 29336.0], [(9.869, 'atm'), 6.663000e+35, -7.919, 29217.0], [(29.607, 'atm'), 1.723000e+38, -8.506, 31273.0], [(98.69, 'atm'), 3.007000e+41, -9.29, 33966.0], [(296.07, 'atm'), 6.767000e+36, -7.832, 31613.0], [(986.9, 'atm'), 1.897000e+38, -8.047, 34240.0]) # \AUTHOR: !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 # ============================================================================== # \ENDUBSPECIES: \HOCO # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH4 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 43 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[1.270000e+16, -0.63, 383.0], kf0=[2.477000e+33, -4.76, 2440.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # \AUTHOR: !\REF: GRI MECHANISM # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 44 reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0]) # \AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) # Reaction 45 reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) # \AUTHOR: !\REF: !REF:GRI 3.0 # Reaction 46 reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE # Reaction 47 reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 48 reaction('CH4 + CH3O2 <=> CH3 + CH3O2H', [9.600000e-01, 3.77, 17810.0]) # \AUTHOR: !\REF: NEW FIT FROM HJC # Reaction 49 reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0]) # \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279C286 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA # ______________________________________________________________________________ # Reaction 50 reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) # \AUTHOR: !\REF: GRI 3.0 # ============================================================================== # \SUBSPECIES: \CH2(S) # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION \A \N \EA # ______________________________________________________________________________ # Reaction 51 reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 52 reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 53 reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 54 reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 55 reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 56 reaction('CH2(S) + O2 => H + OH + CO', [2.800000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 57 reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 58 reaction('CH2(S) + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 59 reaction('CH2(S) + O <=> HCO + H', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 60 reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 61 reaction('CH2(S) + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 62 reaction('CH2(S) + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 63 reaction('CH2(S) + CO2 <=> CH2O + CO', [1.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # ============================================================================== # \ENDSUBSPECIES: \CH2(S) # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH2 # ============================================================================== # Reaction 64 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.500000e+16, -0.8, 0.0], kf0=[3.200000e+27, -3.14, 1230.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0)) # \AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 65 reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 66 reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 67 reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 68 reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) # Reaction 69 reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) # \AUTHOR: !\REF: GRI 3.0 # ============================================================================== # \ENDSUBSPECIES: \CH2 # ============================================================================== # ============================================================================== # \SUBSPECIES: \CHV # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION \A \N \EA # ______________________________________________________________________________ # Reaction 70 reaction('CHV + AR <=> CH + AR', [4.000000e+11, 0.5, 0.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 71 reaction('CHV + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 72 reaction('CHV + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 73 reaction('CHV + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 74 reaction('CHV + O2 <=> CH + O2', [2.480000e+06, 2.14, -1720.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 75 reaction('CHV + H2 <=> CH + H2', [1.470000e+14, 0.0, 1361.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 76 reaction('CHV + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 77 reaction('CHV <=> CH', [1.860000e+06, 0.0, 0.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 78 reaction('CHV + N2 <=> CH + N2', [3.030000e+02, 3.4, -381.0]) # \AUTHOR: !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) # Reaction 79 three_body_reaction('C + H + M <=> CHV + M', [6.000000e+14, 0.0, 6940.0]) # \AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 80 reaction('CH + O2 <=> CO + OHV', [4.040000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 81 reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 82 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) # Reaction 83 reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 # Reaction 84 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) # Reaction 85 reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8]) # \AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) # Reaction 86 reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0]) # \AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 # ============================================================================== # \ENDSUBSPECIES: \CHV # ============================================================================== # ============================================================================== # \SUBSPECIES: \C # ============================================================================== # Reaction 87 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) # Reaction 88 reaction('C + O2 <=> CO + O', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) # ============================================================================== # \ENDSUBSPECIES: \C # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 89 falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', kf=[7.812000e+09, 0.9, 0.0], kf0=[6.850000e+24, -3.0, 0.0], falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) # \AUTHOR: !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. # Reaction 90 reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0]) # \AUTHOR: !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) # Reaction 91 reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0]) # \AUTHOR: !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 92 reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0]) # \AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 93 pdep_arrhenius('CH3 + OH <=> CH2(S) + H2O', [(0.01, 'atm'), 4.936000e+14, -0.669, -445.8], [(0.1, 'atm'), 1.207000e+15, -0.778, -175.6], [(1.0, 'atm'), 5.282000e+17, -1.518, 1772.0], [(10.0, 'atm'), 4.788000e+23, -3.155, 7003.0], [(100.0, 'atm'), 8.433000e+19, -1.962, 8244.0]) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 94 pdep_arrhenius('CH3 + OH <=> CH2O + H2', [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0], [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0], [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0], [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0], [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0]) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 95 pdep_arrhenius('CH3 + OH <=> CH2OH + H', [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0], [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0], [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0], [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0], [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0]) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 96 pdep_arrhenius('CH3 + OH <=> H + CH3O', [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0], [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0], [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0], [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0], [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0]) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 97 pdep_arrhenius('CH3 + OH <=> HCOH + H2', [(0.01, 'atm'), 8.674000e+08, 0.787, -3046.0], [(0.1, 'atm'), 3.115000e+09, 0.63, -2669.0], [(1.0, 'atm'), 1.557000e+11, 0.156, -1368.0], [(10.0, 'atm'), 1.704000e+21, -2.641, 6412.0], [(100.0, 'atm'), 7.250000e+20, -2.402, 9639.0]) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 98 reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8]) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 99 reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5]) # \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279C286 # ============================================================================== # \ENDSUBSPECIES: \CH3 # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3O2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ______________________________________________________________________________ # Reaction 100 reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. # Reaction 101 reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. # Reaction 102 reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. # Reaction 103 reaction('CH3O2 + HO2 <=> CH3O2H + O2', [2.470000e+11, 0.0, -1570.0]) # \AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) # Reaction 104 reaction('CH3O2 + H2O2 <=> CH3O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # \AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) # Reaction 105 reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0]) # \AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) # Reaction 106 reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. # Reaction 107 reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 108 reaction('H2 + CH3O2 <=> H + CH3O2H', [1.500000e+14, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 109 reaction('CH3O2H <=> CH3O + OH', [6.310000e+14, 0.0, 42300.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. # Reaction 110 reaction('CH2O2H <=> CH2O + OH', [9.000000e+14, 0.0, 1500.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \CH3O2 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH4 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3OH # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 111 falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', kf=[2.084000e+18, -0.615, 92540.6], kf0=[1.500000e+43, -6.995, 97992.2], falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 112 falloff_reaction('CH3OH (+ M) <=> CH2(S) + H2O (+ M)', kf=[3.121000e+18, -1.017, 91712.0], kf0=[1.430000e+47, -8.227, 99417.1], falloff=Troe(A=2.545, T3=3290.0, T1=47320.0, T2=47110.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # Reaction 113 falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)', kf=[7.896000e-03, 5.038, 84467.4], kf0=[3.390000e+42, -7.244, 105230.3], falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA # ______________________________________________________________________________ # Reaction 114 reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) # Reaction 115 reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) # Reaction 116 reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 117 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 118 reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0]) # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 # Reaction 119 reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7]) # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 # Reaction 120 reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5]) # \AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 # Reaction 121 reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5]) # \AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 # Reaction 122 reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7]) # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 # Reaction 123 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2]) # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 # Reaction 124 reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1]) # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 # Reaction 125 reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5]) # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 # Reaction 126 reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 127 reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 128 reaction('CH3OH + CH3O2 <=> CH2OH + CH3O2H', [1.810000e+12, 0.0, 13710.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # ============================================================================== # \SUBSPECIES: \CH2OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA # ______________________________________________________________________________ # Reaction 129 reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0], options='duplicate') # \AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). # Reaction 130 reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0], options='duplicate') # Reaction 131 reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 132 reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). # Reaction 133 reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) # Reaction 134 reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 135 reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). # Reaction 136 reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 137 reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 138 reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 139 reaction('CH2OH + HO2 <=> HOCH2O + OH', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \CH2OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA # ______________________________________________________________________________ # Reaction 140 reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0]) # \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) # Reaction 141 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM # Reaction 142 reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 143 reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: NO REFERENCE # Reaction 144 reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ============================================================================== # \ENDSUBSPECIES: \CH3O # ============================================================================== # ============================================================================== # \SUBSPECIES: \HCOH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ______________________________________________________________________________ # Reaction 145 reaction('HCOH + O2 => CO2 + H + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 # Reaction 146 reaction('HCOH + O2 <=> CO2 + H2O', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 # Reaction 147 reaction('HCOH + O => CO2 + H + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 # Reaction 148 reaction('HCOH + O => CO + OH + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 # Reaction 149 reaction('HCOH + H <=> CH2O + H', [2.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 # Reaction 150 reaction('HCOH + OH <=> HCO + H2O', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 # ============================================================================== # \ENDSUBSPECIES: \CH3O # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3OH # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH2O # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 151 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[1.350000e+24, -2.57, 1425.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 152 falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.0], kf0=[5.070000e+27, -3.42, 84348.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 153 reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0]) # \AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) # Reaction 154 reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0]) # \AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE # Reaction 155 reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0]) # \AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 # Reaction 156 reaction('CH2O + OH <=> HCO + H2O', [7.820000e+07, 1.63, -1055.0]) # \AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). # Reaction 157 reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0]) # \AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 # Reaction 158 reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 # Reaction 159 reaction('CH2O + O2CHO <=> HCO + HO2CHO', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF: ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 # Reaction 160 reaction('CH2O + OCHO <=> HCO + HOCHO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 161 reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0]) # \AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). # Reaction 162 reaction('CH2O + CH3O2 <=> HCO + CH3O2H', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 163 three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0') # \AUTHOR: !\REF: LI ET AL. IJCK 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 164 reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0]) # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) # Reaction 165 reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 166 reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) # Reaction 167 reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 168 reaction('HCO + CH3 <=> CH4 + CO', [2.650000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) # Reaction 169 reaction('HCO + HCO <=> CH2O + CO', [1.800000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ______________________________________________________________________________ # Reaction 170 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 171 reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 172 reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 173 falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.454, 3600.0], kf0=[1.270000e+32, -4.82, 6530.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 174 falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)', kf=[6.800000e+13, 0.0, 26170.0], kf0=[1.867000e+25, -3.0, 24307.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99)) # \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 175 reaction('CH2O + OH <=> HOCH2O', [4.500000e+15, -1.1, 0.0]) # \AUTHOR: !\REF:26TH INTL. COMBUSTION SYMP. P 497--504. # Reaction 176 reaction('HOCH2O <=> HOCHO + H', [1.000000e+14, 0.0, 14900.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 177 reaction('CH2O + HO2 <=> OCH2O2H', [1.500000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 178 reaction('OCH2O2H <=> HOCH2O2', [3.000000e+11, 0.0, 8600.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 179 reaction('HOCH2O2 + HO2 <=> HOCH2O2H + O2', [3.500000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 180 reaction('HOCH2O + OH <=> HOCH2O2H', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 181 reaction('HCO + O2 <=> O2CHO', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ============================================================================== # \SUBSPECIES: \HOCHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 182 reaction('HOCHO <=> CO + H2O', [2.450000e+12, 0.0, 60470.0]) # \AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) # Reaction 183 reaction('HOCHO <=> CO2 + H2', [2.950000e+09, 0.0, 48520.0]) # \AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 184 reaction('OCHO + HO2 <=> HOCHO + O2', [3.500000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 185 reaction('OCHO + H2O2 <=> HOCHO + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ______________________________________________________________________________ # Reaction 186 reaction('HOCHO + H => H2 + CO2 + H', [4.240000e+06, 2.1, 4868.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # Reaction 187 reaction('HOCHO + H => H2 + CO + OH', [6.030000e+13, -0.35, 2988.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # Reaction 188 reaction('HOCHO + O => CO + OH + OH', [1.770000e+18, -1.9, 2975.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # Reaction 189 reaction('HOCHO + OH => H2O + CO2 + H', [2.620000e+06, 2.06, 916.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # Reaction 190 reaction('HOCHO + OH => H2O + CO + OH', [1.850000e+07, 1.51, -962.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # Reaction 191 reaction('HOCHO + CH3 => CH4 + CO + OH', [3.900000e-07, 5.8, 2200.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # Reaction 192 reaction('HOCHO + HO2 => H2O2 + CO + OH', [1.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 193 reaction('OCHO + OH <=> HO2CHO', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \HOCHO # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH2O # ------------------------------------------------------------------------------ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C1 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C2 # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H6 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 194 falloff_reaction('CH3 + CH3 (+ M) <=> C2H6 (+ M)', kf=[2.277000e+15, -0.69, 174.9], kf0=[8.054000e+31, -3.75, 981.6], efficiencies='H2O:5.0 CO2:3.0 CO:2.0', falloff=Troe(A=0.0, T3=570.0, T1=1e+30, T2=1e+30)) # \AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) # Reaction 195 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.842, T3=125.0, T1=2219.0, T2=6882.0)) # \AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 196 reaction('C2H6 + O2 <=> C2H5 + HO2', [6.030000e+13, 0.0, 51870.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 197 reaction('C2H6 + O <=> C2H5 + OH', [3.550000e+06, 2.4, 5830.0]) # \AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) # Reaction 198 reaction('C2H6 + H <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) # \AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) # Reaction 199 reaction('C2H6 + OH <=> C2H5 + H2O', [1.480000e+07, 1.9, 950.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE # Reaction 200 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [3.460000e+01, 3.61, 16920.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 201 reaction('C2H6 + CH <=> C2H5 + CH2', [1.100000e+14, 0.0, -260.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 202 reaction('C2H6 + CH2(S) <=> C2H5 + CH3', [1.200000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 # Reaction 203 reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.550000e-04, 4.72, 3231.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 204 reaction('C2H6 + CH3O <=> C2H5 + CH3OH', [2.410000e+11, 0.0, 7090.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 205 reaction('C2H6 + CH3O2 <=> C2H5 + CH3O2H', [1.940000e+01, 3.64, 17100.0]) # \AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995C1003 # Reaction 206 reaction('C2H6 + C2H5O2 <=> C2H5 + C2H5O2H', [8.600000e+00, 3.76, 17200.0]) # \AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995C1003 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 207 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[9.569000e+08, 1.463, 1355.0], kf0=[1.419000e+39, -6.642, 5769.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4)) # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 208 reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 # Reaction 209 reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 210 reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0]) # \AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 211 reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 # Reaction 212 reaction('C2H5 + HO2 <=> C2H5O + OH', [1.100000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS # Reaction 213 reaction('C2H5 + CH3O2 <=> C2H5O + CH3O', [8.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 214 pdep_arrhenius('CH3 + CH3 <=> H + C2H5', [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3], [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1], [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5], [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5], [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1]) # \AUTHOR: !\REF:STEWART ET AL C&F 1989 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 215 pdep_arrhenius('C2H5 + O2 <=> C2H5O2', [(0.04, 'atm'), 3.398000e+53, -13.9, 9279.0], [(1.0, 'atm'), 9.362000e+59, -15.28, 14240.0], [(10.0, 'atm'), 1.262000e+60, -14.91, 16240.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 216 pdep_arrhenius('C2H5 + O2 <=> C2H4O2H', [(0.04, 'atm'), 2.103000e+34, -9.01, 5444.0], [(1.0, 'atm'), 4.884000e+33, -8.31, 7710.0], [(10.0, 'atm'), 1.705000e+45, -11.49, 14590.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 217 pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2', [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4], [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6], [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 218 pdep_arrhenius('C2H5 + O2 <=> C2H4O1-2 + OH', [(0.04, 'atm'), 1.303000e+03, 1.93, -502.7], [(1.0, 'atm'), 2.438000e+02, 2.18, -62.5], [(10.0, 'atm'), 4.621000e+09, 0.15, 5409.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 219 pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH', [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3], [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0], [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 220 pdep_arrhenius('C2H4O2H <=> C2H5O2', [(0.04, 'atm'), 2.653000e-16, 6.96, 2396.0], [(1.0, 'atm'), 1.064000e+41, -10.1, 26030.0], [(10.0, 'atm'), 1.203000e+36, -8.13, 27020.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 221 pdep_arrhenius('C2H5O2 <=> CH3CHO + OH', [(0.04, 'atm'), 1.237000e+35, -9.42, 36360.0], [(1.0, 'atm'), 1.687000e+36, -9.22, 38700.0], [(10.0, 'atm'), 2.520000e+41, -10.2, 43710.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 222 pdep_arrhenius('C2H5O2 <=> C2H4 + HO2', [(0.04, 'atm'), 1.782000e+32, -7.1, 32840.0], [(1.0, 'atm'), 2.701000e+37, -8.47, 35840.0], [(10.0, 'atm'), 1.980000e+38, -8.46, 37900.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 223 pdep_arrhenius('C2H5O2 <=> C2H4O1-2 + OH', [(0.04, 'atm'), 5.778000e+45, -11.9, 4112.0], [(1.0, 'atm'), 1.916000e+43, -10.75, 42400.0], [(10.0, 'atm'), 3.965000e+43, -10.46, 45580.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 224 pdep_arrhenius('C2H4O2H <=> C2H4O1-2 + OH', [(0.04, 'atm'), 8.959000e+38, -9.4, 20660.0], [(1.0, 'atm'), 1.224000e+37, -8.32, 21460.0], [(10.0, 'atm'), 8.848000e+30, -6.08, 20660.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 225 pdep_arrhenius('C2H4O2H <=> C2H4 + HO2', [(0.04, 'atm'), 3.918000e+40, -10.2, 22250.0], [(1.0, 'atm'), 6.825000e+40, -9.61, 23840.0], [(10.0, 'atm'), 3.980000e+34, -7.25, 23250.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # Reaction 226 pdep_arrhenius('C2H4O2H <=> CH3CHO + OH', [(0.04, 'atm'), 5.819000e+26, -7.97, 20860.0], [(1.0, 'atm'), 5.520000e+34, -9.88, 26230.0], [(10.0, 'atm'), 1.188000e+34, -9.02, 29210.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415C4427 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 227 reaction('H2 + C2H5O2 <=> H + C2H5O2H', [1.500000e+14, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 # ============================================================================== # \SUBSPECIES: \C2H5O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 228 reaction('C2H5O2 + HO2 <=> C2H5O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 229 reaction('C2H5O2 + CH2O <=> C2H5O2H + HCO', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 230 reaction('C2H5O2 + CH4 <=> C2H5O2H + CH3', [1.810000e+11, 0.0, 18480.0]) # \AUTHOR: !\REF:BASED ON CH4+CH3O2 # Reaction 231 reaction('C2H5O2 + CH3OH <=> C2H5O2H + CH2OH', [1.810000e+12, 0.0, 13710.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 232 reaction('C2H5O2H <=> C2H5O + OH', [6.310000e+14, 0.0, 42300.0]) # \AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995C1003 # ============================================================================== # \ENDSUBSPECIES: \C2H5O2H # ============================================================================== # ============================================================================== # \SUBSPECIES: C2H4O1-2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 233 reaction('C2H4O1-2 <=> CH3 + HCO', [3.630000e+13, 0.0, 57200.0]) # \AUTHOR: !\REF:LIFSHITZ ET AL. 1983 # Reaction 234 reaction('C2H4O1-2 <=> CH3CHO', [7.407000e+12, 0.0, 53800.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 235 reaction('C2H4O1-2 + H <=> C2H3O1-2 + H2', [8.000000e+13, 0.0, 9680.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) # Reaction 236 reaction('C2H4O1-2 + OH <=> C2H3O1-2 + H2O', [1.780000e+13, 0.0, 3610.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) # Reaction 237 reaction('C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY WITH ETHENE # Reaction 238 reaction('C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4', [1.070000e+12, 0.0, 11830.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) # Reaction 239 reaction('C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) # Reaction 240 reaction('C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY WITH ETHENE # Reaction 241 reaction('C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY WITH ETHENE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA # ------------------------------------------------------------------------------- # Reaction 242 reaction('C2H3O1-2 <=> CH3CO', [8.500000e+14, 0.0, 14000.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) # Reaction 243 reaction('C2H3O1-2 <=> CH2CHO', [1.000000e+14, 0.0, 14000.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) # ============================================================================== # \ENDSUBSPECIES: \C2H4O1-2 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C2H6 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H4 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 244 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # \AUTHOR: !\REF:GRI 3.0 # Reaction 245 falloff_reaction('C2H4 (+ M) <=> H2 + H2CC (+ M)', kf=[8.000000e+12, 0.44, 88770.0], kf0=[7.000000e+50, -9.31, 99860.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) # \AUTHOR: !\REF:GRI # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 246 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1]) # \AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ # Reaction 247 reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0]) # \AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) # Reaction 248 reaction('C2H4 + OH <=> C2H3 + H2O', [2.230000e+04, 2.745, 2215.5]) # \AUTHOR: !\REF: FROM STANFORD # Reaction 249 reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 250 reaction('C2H4 + CH3O2 <=> C2H3 + CH3O2H', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION # Reaction 251 reaction('C2H4 + C2H5O2 <=> C2H3 + C2H5O2H', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION # Reaction 252 reaction('C2H4 + CH3CO3 <=> C2H3 + CH3CO3H', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 253 reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 254 reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8], options='duplicate') # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 255 reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 # Reaction 256 reaction('C2H4 + O <=> CH2CHO + H', [6.098000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 # Reaction 257 reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). # Reaction 258 reaction('CH2(S) + CH3 <=> C2H4 + H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 259 pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O', [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7], [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3], [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8], [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5], [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7], [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 # Reaction 260 pdep_arrhenius('C2H4 + OH <=> CH3CHO + H', [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6], [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0], [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7], [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7], [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3], [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 # Reaction 261 pdep_arrhenius('C2H4 + OH <=> C2H3OH + H', [(0.01, 'atm'), 1.040000e+04, 2.6, 4121.0], [(0.025, 'atm'), 1.070000e+04, 2.6, 4129.0], [(0.1, 'atm'), 1.520000e+04, 2.56, 4238.3], [(1.0, 'atm'), 3.190000e+05, 2.19, 5255.6], [(10.0, 'atm'), 1.940000e+08, 1.43, 7828.8], [(100.0, 'atm'), 8.550000e+10, 0.75, 11490.8]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 # Reaction 262 pdep_arrhenius('C2H4 + OH <=> PC2H4OH', [(0.01, 'atm'), 1.740000e+43, -10.461, 7698.7], [(0.025, 'atm'), 3.250000e+37, -8.629, 5214.7], [(0.1, 'atm'), 1.840000e+35, -7.75, 4908.9], [(1.0, 'atm'), 2.560000e+36, -7.752, 6946.1], [(10.0, 'atm'), 3.700000e+33, -6.573, 7605.9], [(100.0, 'atm'), 1.120000e+26, -4.101, 5757.0]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 # ______________________________________________________________________________ # \REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA # ______________________________________________________________________________ # Reaction 263 reaction('C2H4 + HO2 <=> C2H4O1-2 + OH', [3.345000e+12, 0.0, 17190.0]) # \AUTHOR: !\REF:BAULCH AND COBOS # Reaction 264 reaction('C2H4 + CH3O2 <=> C2H4O1-2 + CH3O', [2.820000e+12, 0.0, 17110.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 265 reaction('C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O', [2.820000e+12, 0.0, 17110.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # ============================================================================== # \SUBSPECIES: \C2H3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 266 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[1.710000e+10, 1.266, 2709.0], kf0=[6.346000e+31, -4.664, 3780.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30)) # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 267 pdep_arrhenius('C2H3 + O2 <=> C2H3OO', [(0.01, 'atm'), 1.550000e+24, -5.45, 9662.0], [(0.1, 'atm'), 3.480000e+56, -15.01, 19160.0], [(0.316, 'atm'), 1.250000e+64, -16.97, 21290.0], [(1.0, 'atm'), 3.340000e+61, -15.79, 20150.0], [(3.16, 'atm'), 7.340000e+53, -13.11, 17300.0], [(10.0, 'atm'), 4.160000e+48, -11.21, 16000.0], [(31.6, 'atm'), 2.330000e+43, -9.38, 14810.0], [(100.0, 'atm'), 3.410000e+39, -8.04, 14360.0], options='duplicate') # !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 268 pdep_arrhenius('C2H3 + O2 <=> C2H3OO', [(0.01, 'atm'), 1.780000e-09, 4.15, -4707.0], [(0.1, 'atm'), 2.360000e+22, -4.52, 2839.0], [(0.316, 'atm'), 2.000000e+26, -5.43, 2725.0], [(1.0, 'atm'), 6.130000e+28, -5.89, 3154.0], [(3.16, 'atm'), 2.140000e+29, -5.8, 3520.0], [(10.0, 'atm'), 3.480000e+28, -5.37, 3636.0], [(31.6, 'atm'), 3.320000e+27, -4.95, 3610.0], [(100.0, 'atm'), 1.030000e+27, -4.72, 3680.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 269 pdep_arrhenius('C2H3 + O2 <=> CHCHO + OH', [(0.01, 'atm'), 3.910000e+11, -0.11, 2131.0], [(0.1, 'atm'), 1.130000e+09, 0.55, 46.0], [(0.316, 'atm'), 8.460000e+08, 0.56, 0.7], [(1.0, 'atm'), 2.750000e+14, -1.83, 4.6], [(3.16, 'atm'), 2.580000e+20, -2.84, 7530.0], [(10.0, 'atm'), 9.180000e+14, -2.26, -0.4], [(31.6, 'atm'), 6.110000e+25, -4.21, 13050.0], [(100.0, 'atm'), 1.650000e+30, -5.35, 18430.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 270 pdep_arrhenius('C2H3 + O2 <=> CHCHO + OH', [(0.01, 'atm'), 9.910000e+11, -0.66, -0.6], [(0.1, 'atm'), 6.940000e+14, -1.16, 4542.0], [(0.316, 'atm'), 2.790000e+13, -0.72, 3479.0], [(1.0, 'atm'), 4.990000e+11, -0.14, 1995.0], [(3.16, 'atm'), 2.350000e+10, 0.23, 1573.0], [(10.0, 'atm'), 1.700000e+14, -0.82, 4450.0], [(31.6, 'atm'), 1.420000e+11, 0.05, 3774.0], [(100.0, 'atm'), 3.170000e+11, -0.02, 5338.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 271 pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', [(0.01, 'atm'), 7.880000e+20, -2.67, 6742.0], [(0.1, 'atm'), 7.720000e+20, -2.67, 6713.0], [(0.316, 'atm'), 9.870000e+20, -2.7, 6724.0], [(1.0, 'atm'), 7.100000e+20, -2.65, 6489.0], [(3.16, 'atm'), 4.500000e+20, -2.53, 6406.0], [(10.0, 'atm'), 1.760000e+23, -3.22, 8697.0], [(31.6, 'atm'), 3.140000e+25, -3.77, 11530.0], [(100.0, 'atm'), 1.020000e+26, -3.8, 13910.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 272 pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', [(0.01, 'atm'), 1.360000e+10, 0.62, -277.6], [(0.1, 'atm'), 1.420000e+10, 0.62, -247.7], [(0.316, 'atm'), 1.660000e+10, 0.6, -162.5], [(1.0, 'atm'), 2.020000e+10, 0.58, 38.4], [(3.16, 'atm'), 9.750000e+09, 0.67, 248.0], [(10.0, 'atm'), 7.340000e+09, 0.72, 778.1], [(31.6, 'atm'), 1.570000e+09, 0.92, 1219.0], [(100.0, 'atm'), 7.850000e+07, 1.28, 1401.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 273 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0], [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0], [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0], [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0], [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0], [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0], [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0], [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 274 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4], [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3], [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5], [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8], [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0], [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7], [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0], [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # \DUP\PDEPP # Reaction 275 pdep_arrhenius('C2H3 + O2 <=> CHOCHO + H', [(0.01, 'atm'), 4.790000e+14, -1.03, 912.0], [(0.1, 'atm'), 5.030000e+14, -1.04, 922.5], [(0.316, 'atm'), 6.430000e+14, -1.07, 982.9], [(1.0, 'atm'), 3.730000e+15, -1.29, 1441.0], [(3.16, 'atm'), 2.440000e+18, -2.13, 3234.0], [(10.0, 'atm'), 1.300000e+15, -1.09, 2393.0], [(31.6, 'atm'), 3.570000e+33, -6.5, 14910.0], [(100.0, 'atm'), 3.280000e+31, -5.76, 16250.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 276 pdep_arrhenius('C2H3 + O2 <=> CHOCHO + H', [(0.01, 'atm'), 2.800000e-04, 4.04, -7019.0], [(0.1, 'atm'), 3.450000e-04, 4.01, -6978.0], [(0.316, 'atm'), 9.730000e-04, 3.89, -6768.0], [(1.0, 'atm'), 4.980000e-01, 3.15, -5496.0], [(3.16, 'atm'), 1.340000e+05, 1.67, -2931.0], [(10.0, 'atm'), 4.500000e+15, -3.08, -4836.0], [(31.6, 'atm'), 3.840000e+10, 0.22, 941.3], [(100.0, 'atm'), 2.750000e+08, 0.83, 857.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 277 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0], [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0], [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0], [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0], [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0], [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0], [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0], [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 278 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0], [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0], [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0], [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0], [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0], [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0], [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0], [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 279 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0], [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0], [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0], [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0], [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0], [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0], [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0], [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 280 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3], [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0], [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6], [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7], [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0], [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0], [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0], [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 281 pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0], [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0], [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0], [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0], [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0], [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0], [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0], [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 282 pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3], [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0], [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6], [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7], [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0], [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0], [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0], [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 283 pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0], [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8], [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6], [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8], [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0], [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8], [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0], [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 284 pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0], [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0], [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0], [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0], [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0], [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0], [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0], [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 285 pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0], [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0], [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0], [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0], [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0], [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0], [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0], [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 286 pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3], [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4], [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0], [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7], [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7], [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0], [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0], [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 287 pdep_arrhenius('C2H3OO <=> CHCHO + OH', [(0.01, 'atm'), 3.640000e+49, -12.13, 67420.0], [(0.1, 'atm'), 1.440000e+36, -9.92, 41220.0], [(0.316, 'atm'), 4.180000e+40, -10.53, 43670.0], [(1.0, 'atm'), 3.790000e+46, -10.72, 51900.0], [(3.16, 'atm'), 1.600000e+49, -11.24, 54150.0], [(10.0, 'atm'), 2.380000e+51, -11.64, 56980.0], [(31.6, 'atm'), 2.000000e+54, -12.22, 61840.0], [(100.0, 'atm'), 9.540000e+195, -52.27, 163500.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 288 pdep_arrhenius('C2H3OO <=> CHCHO + OH', [(0.01, 'atm'), 1.170000e+56, -14.81, 60700.0], [(0.1, 'atm'), 2.320000e+40, -9.39, 50420.0], [(0.316, 'atm'), 1.610000e+43, -9.99, 50290.0], [(1.0, 'atm'), 2.330000e+124, -36.77, 70100.0], [(3.16, 'atm'), 1.880000e+103, -29.49, 65410.0], [(10.0, 'atm'), 5.960000e+86, -23.81, 62170.0], [(31.6, 'atm'), 1.510000e+57, -13.94, 55390.0], [(100.0, 'atm'), 1.790000e+34, -6.4, 50000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 289 pdep_arrhenius('C2H3OO <=> CH2CHO + O', [(0.01, 'atm'), 2.700000e+180, -48.19, 169300.0], [(0.1, 'atm'), 3.900000e+38, -8.69, 42770.0], [(0.316, 'atm'), 4.570000e+47, -11.21, 47050.0], [(1.0, 'atm'), 7.620000e+81, -21.28, 65080.0], [(3.16, 'atm'), 1.860000e+68, -16.83, 60680.0], [(10.0, 'atm'), 2.020000e+55, -12.69, 55840.0], [(31.6, 'atm'), 1.110000e+53, -11.79, 56690.0], [(100.0, 'atm'), 4.300000e+48, -10.31, 56090.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 290 pdep_arrhenius('C2H3OO <=> CH2CHO + O', [(0.01, 'atm'), 1.470000e+30, -6.64, 41110.0], [(0.1, 'atm'), 9.650000e-12, 5.96, 22890.0], [(0.316, 'atm'), 3.950000e+22, -3.71, 36270.0], [(1.0, 'atm'), 2.390000e+33, -6.62, 41280.0], [(3.16, 'atm'), 6.370000e+31, -5.96, 41260.0], [(10.0, 'atm'), 2.130000e+29, -5.1, 40710.0], [(31.6, 'atm'), 4.660000e+27, -4.5, 40530.0], [(100.0, 'atm'), 5.990000e+25, -3.85, 40120.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 291 pdep_arrhenius('C2H3OO <=> CHOCHO + H', [(0.01, 'atm'), 6.410000e+80, -22.2, 51750.0], [(0.1, 'atm'), 3.310000e+65, -17.01, 48090.0], [(0.316, 'atm'), 5.980000e+51, -12.62, 43000.0], [(1.0, 'atm'), 1.480000e+44, -10.12, 40790.0], [(3.16, 'atm'), 1.260000e+59, -14.33, 51390.0], [(10.0, 'atm'), 4.930000e+26, -4.67, 34320.0], [(31.6, 'atm'), 2.060000e+33, -6.38, 39520.0], [(100.0, 'atm'), 1.300000e+32, -5.92, 40660.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 292 pdep_arrhenius('C2H3OO <=> CHOCHO + H', [(0.01, 'atm'), 1.190000e+28, -6.01, 28740.0], [(0.1, 'atm'), 1.400000e+25, -4.8, 28940.0], [(0.316, 'atm'), 2.910000e+20, -3.29, 27550.0], [(1.0, 'atm'), 1.580000e+19, -2.82, 27620.0], [(3.16, 'atm'), 1.930000e+22, -3.54, 29980.0], [(10.0, 'atm'), 7.510000e+29, -5.75, 34490.0], [(31.6, 'atm'), 7.140000e+61, -16.16, 43280.0], [(100.0, 'atm'), 1.140000e+19, -2.56, 29670.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 293 pdep_arrhenius('C2H3OO <=> CH2CO + OH', [(0.01, 'atm'), 1.150000e+47, -12.28, 75330.0], [(0.1, 'atm'), 8.430000e+09, -2.06, 33720.0], [(0.316, 'atm'), 6.060000e+04, 0.17, 34220.0], [(1.0, 'atm'), 1.510000e+19, -3.61, 43060.0], [(3.16, 'atm'), 2.130000e+33, -7.39, 51610.0], [(10.0, 'atm'), 4.440000e+36, -7.99, 54680.0], [(31.6, 'atm'), 1.190000e+37, -7.8, 56460.0], [(100.0, 'atm'), 9.080000e+35, -7.21, 57550.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 294 pdep_arrhenius('C2H3OO <=> CH2CO + OH', [(0.01, 'atm'), 2.310000e+02, -0.73, 25710.0], [(0.1, 'atm'), 1.830000e-23, 7.84, 20190.0], [(0.316, 'atm'), 3.820000e+63, -20.44, 43420.0], [(1.0, 'atm'), 3.180000e+27, -7.76, 37230.0], [(3.16, 'atm'), 2.320000e-05, 3.47, 31560.0], [(10.0, 'atm'), 1.060000e-01, 2.64, 34160.0], [(31.6, 'atm'), 5.620000e+02, 1.7, 36450.0], [(100.0, 'atm'), 1.110000e+07, 0.52, 38670.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 295 pdep_arrhenius('C2H3OO <=> CH2O + HCO', [(0.01, 'atm'), 1.660000e+174, -55.52, 60320.0], [(0.1, 'atm'), 9.030000e+66, -17.25, 48120.0], [(0.316, 'atm'), 1.820000e+43, -9.87, 37960.0], [(1.0, 'atm'), 8.640000e+33, -6.88, 34370.0], [(3.16, 'atm'), 7.290000e+171, -43.53, 191900.0], [(10.0, 'atm'), 1.030000e+32, -6.06, 35500.0], [(31.6, 'atm'), 1.850000e+34, -6.57, 38510.0], [(100.0, 'atm'), 5.700000e+29, -5.19, 36800.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 296 pdep_arrhenius('C2H3OO <=> CH2O + HCO', [(0.01, 'atm'), 2.270000e+35, -7.97, 31280.0], [(0.1, 'atm'), 2.080000e+26, -4.96, 28780.0], [(0.316, 'atm'), 1.450000e+20, -3.08, 26630.0], [(1.0, 'atm'), 1.060000e+130, -39.38, 54700.0], [(3.16, 'atm'), 2.350000e+34, -6.87, 35700.0], [(10.0, 'atm'), 2.180000e+175, -53.78, 68500.0], [(31.6, 'atm'), 1.070000e+185, -54.22, 88990.0], [(100.0, 'atm'), 4.680000e+02, 1.81, 18100.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 297 pdep_arrhenius('C2H3OO => CH2O + H + CO', [(0.01, 'atm'), 3.880000e+174, -55.52, 60320.0], [(0.1, 'atm'), 2.110000e+67, -17.25, 48120.0], [(0.316, 'atm'), 4.260000e+43, -9.87, 37960.0], [(1.0, 'atm'), 2.020000e+34, -6.88, 34370.0], [(3.16, 'atm'), 1.700000e+172, -43.53, 191900.0], [(10.0, 'atm'), 2.400000e+32, -6.06, 35500.0], [(31.6, 'atm'), 4.320000e+34, -6.57, 38510.0], [(100.0, 'atm'), 1.330000e+30, -5.19, 36800.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 298 pdep_arrhenius('C2H3OO => CH2O + H + CO', [(0.01, 'atm'), 5.290000e+35, -7.97, 31280.0], [(0.1, 'atm'), 4.850000e+26, -4.96, 28780.0], [(0.316, 'atm'), 3.370000e+20, -3.08, 26630.0], [(1.0, 'atm'), 2.460000e+130, -39.38, 54700.0], [(3.16, 'atm'), 5.490000e+34, -6.87, 35700.0], [(10.0, 'atm'), 5.090000e+175, -53.78, 68500.0], [(31.6, 'atm'), 2.490000e+185, -54.22, 88990.0], [(100.0, 'atm'), 1.090000e+03, 1.81, 18100.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # Reaction 299 pdep_arrhenius('C2H3OO <=> CO + CH3O', [(0.01, 'atm'), 5.200000e+33, -7.92, 31320.0], [(0.1, 'atm'), 1.260000e+98, -27.09, 64060.0], [(0.316, 'atm'), 1.800000e+33, -7.27, 33760.0], [(1.0, 'atm'), 3.830000e+33, -7.2, 35100.0], [(3.16, 'atm'), 1.280000e+79, -19.61, 74870.0], [(10.0, 'atm'), 4.070000e+32, -6.62, 37210.0], [(31.6, 'atm'), 6.860000e+44, -10.04, 47030.0], [(100.0, 'atm'), 1.000000e-10, 0.0, 0.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ # Reaction 300 pdep_arrhenius('C2H3OO <=> CO + CH3O', [(0.01, 'atm'), 2.310000e+129, -41.86, 45850.0], [(0.1, 'atm'), 2.420000e+28, -5.99, 30540.0], [(0.316, 'atm'), 8.690000e-50, 16.63, -3900.0], [(1.0, 'atm'), 1.190000e-39, 13.61, -1317.0], [(3.16, 'atm'), 8.800000e+86, -23.08, 61010.0], [(10.0, 'atm'), 1.270000e+03, 1.44, 18660.0], [(31.6, 'atm'), 1.970000e+17, -2.23, 28590.0], [(100.0, 'atm'), 3.250000e+04, 1.694, 23327.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 # PLOG/1.000E+02 1.16E-07 4.81 12010.0/ # Reaction 301 reaction('CHOCHO + OH => HCO + CO + H2O', [6.132990e+04, 2.65, -4586.4]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 302 reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:86TSA/ HAM # Reaction 303 reaction('C2H3 + H <=> H2CC + H2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:USC ESTIMATE # Reaction 304 reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 305 reaction('C2H3 + CH3 <=> CH4 + C2H2', [3.920000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) # Reaction 306 reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ============================================================================== # \ENDSUBSPECIES: \C2H3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C2H4 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 307 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, 0.0, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.646, T3=132.0, T1=1315.0, T2=5566.0)) # \AUTHOR: !\REF: GRI 3.0 # Reaction 308 falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', kf=[8.000000e+14, -0.52, 50750.0], kf0=[2.450000e+15, -0.64, 49700.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:2.5 C2H2:2.5') # \AUTHOR: !\REF:99 LAS/ WA # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 309 reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 # Reaction 310 reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 # Reaction 311 reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 # Reaction 312 reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # Reaction 313 reaction('C2H2 + CH2 <=> C3H3 + H', [1.200000e+13, 0.0, 6620.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # Reaction 314 reaction('C2H2 + CH2(S) <=> C3H3 + H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # Reaction 315 reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+11, 0.0, 3000.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # Reaction 316 reaction('H2CC + H <=> C2H2 + H', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # Reaction 317 reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # Reaction 318 reaction('H2CC + O2 <=> HCO + HCO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 319 reaction('C2H2 + OH <=> C2H + H2O', [2.632000e+06, 2.14, 17060.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 # Reaction 320 pdep_arrhenius('C2H2 + OH <=> HCCOH + H', [(0.01, 'atm'), 2.800000e+05, 2.28, 12420.0], [(0.025, 'atm'), 7.467000e+05, 2.16, 12550.0], [(0.1, 'atm'), 1.776000e+06, 2.04, 12670.0], [(1.0, 'atm'), 2.415000e+06, 2.0, 12710.0], [(10.0, 'atm'), 3.210000e+06, 1.97, 12810.0], [(100.0, 'atm'), 7.347000e+06, 1.89, 13600.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 # Reaction 321 pdep_arrhenius('C2H2 + OH <=> CH2CO + H', [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5], [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1], [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1], [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0], [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0], [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 # Reaction 322 pdep_arrhenius('C2H2 + OH <=> CH3 + CO', [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8], [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5], [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0], [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0], [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0], [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 # Reaction 323 pdep_arrhenius('C2H2 + OH <=> C2H2OH', [(0.01, 'atm'), 3.913000e+32, -7.126, 5824.0], [(0.025, 'atm'), 1.067000e+32, -6.847, 5508.0], [(0.1, 'atm'), 1.646000e+32, -6.717, 5822.0], [(1.0, 'atm'), 1.387000e+31, -6.087, 6348.0], [(10.0, 'atm'), 2.892000e+29, -5.288, 7055.0], [(100.0, 'atm'), 1.367000e+25, -3.754, 6543.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 # Reaction 324 reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 2.11 # ============================================================================== # \SUBSPECIES: \C2H # ============================================================================== # Reaction 325 reaction('C2H + O2 <=> CO2 + CHV', [2.170000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 # Reaction 326 reaction('C2H + O2 <=> HCO + CO', [5.000000e+13, 0.0, 1500.0]) # \AUTHOR: !\REF:GRI # Reaction 327 reaction('C2H + O <=> CO + CHV', [6.200000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:OHV KATHROTIA ET AL. COMB & FLAME 2010 # Reaction 328 reaction('C2H + O <=> CO + CH', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI # Reaction 329 reaction('C2H + H2 <=> H + C2H2', [4.900000e+05, 2.5, 560.0]) # \AUTHOR: !\REF:GRI # Reaction 330 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI # ============================================================================== # \SUBSPECIES: \C2H # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: C2H2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3CHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 331 falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', kf=[2.450000e+22, -1.74, 86355.0], kf0=[1.030000e+59, -11.3, 95912.5], falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 # Reaction 332 falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', kf=[2.720000e+21, -1.74, 86355.0], kf0=[1.144000e+58, -11.3, 95912.5], falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 333 reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 334 reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE # Reaction 335 reaction('CH3CHO + H <=> CH3CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 # Reaction 336 reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:JUAN LI'S PHD THESIS # Reaction 337 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 338 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167C174 # Reaction 339 reaction('CH3CHO + CH3O2 <=> CH3CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 340 reaction('CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 341 reaction('CH3CHO + H <=> CH2CHO + H2', [2.720000e+03, 3.1, 5210.0]) # \AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 # Reaction 342 reaction('CH3CHO + OH <=> CH2CHO + H2O', [1.720000e+05, 2.4, 815.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 343 reaction('CH3CHO + OH <=> CH3 + HOCHO', [3.000000e+15, -1.076, 0.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 # ============================================================================== # \SUBSPECIES: \CH3CO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 344 falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', kf=[1.070000e+12, 0.63, 16900.0], kf0=[5.650000e+18, -0.97, 14600.0], falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 # Reaction 345 falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)', kf=[9.413000e+07, 1.917, 44987.2], kf0=[1.516000e+51, -10.27, 55390.0], falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 346 reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 347 reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 348 reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 349 reaction('CH3CO + O2 <=> CH3CO3', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # Reaction 350 reaction('CH3CO3 + HO2 <=> CH3CO3H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 351 reaction('H2O2 + CH3CO3 <=> HO2 + CH3CO3H', [2.410000e+12, 0.0, 9936.0]) # \AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 352 reaction('CH4 + CH3CO3 <=> CH3 + CH3CO3H', [1.810000e+11, 0.0, 18480.0]) # \AUTHOR: !\REF:BASED ON CH4+CH3O2 # ============================================================================== # \ENDSUBSPECIES: \CH3CO # ============================================================================== # ============================================================================== # \SUBSPECIES: \C2H3OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 353 pdep_arrhenius('C2H3OH <=> CH3CHO', [(0.1, 'atm'), 7.420000e+46, -10.56, 67420.0], [(1.0, 'atm'), 4.420000e+42, -9.09, 67069.2], [(100.0, 'atm'), 2.900000e+27, -4.35, 61612.9]) # \AUTHOR: !\REF:CHANGED PRODUCTS FROM CH3+HCO # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 354 reaction('C2H3OH + O2 <=> CH2CHO + HO2', [5.310000e+11, 0.21, 39830.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # Reaction 355 reaction('C2H3OH + O <=> CH2CHO + OH', [1.875000e+06, 1.9, -860.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # Reaction 356 reaction('C2H3OH + H <=> CH2CHO + H2', [1.480000e+03, 3.077, 7220.0]) # \AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, # Reaction 357 reaction('C2H3OH + OH <=> CH2CHO + H2O', [3.330000e+09, 1.1, 540.5]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # Reaction 358 reaction('C2H3OH + CH3 <=> CH2CHO + CH4', [2.030000e-08, 5.9, 1052.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # Reaction 359 reaction('C2H3OH + CH3O2 <=> CH2CHO + CH3O2H', [3.400000e+03, 2.5, 8922.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA # Reaction 360 reaction('C2H3OH + H <=> C2H2OH + H2', [2.470000e+07, 2.03, 15200.0]) # \AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 361 reaction('C2H3OH + H <=> PC2H4OH', [3.010000e+08, 1.577, 3670.0]) # \AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, # Reaction 362 reaction('C2H3OH + HO2 <=> CH3CHO + HO2', [1.490000e+05, 1.67, 6810.0]) # \AUTHOR: !\REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 # ============================================================================== # \ENDSUBSPECIES: \C2H3OH # ============================================================================== # ============================================================================== # \SUBSPECIES: CH2CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 363 falloff_reaction('CH2CHO (+ M) <=> CH2CO + H (+ M)', kf=[1.430000e+15, -0.15, 45600.0], kf0=[6.000000e+29, -3.8, 43423.9], falloff=Troe(A=0.985, T3=393.0, T1=9800000000.0, T2=5000000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 # Reaction 364 falloff_reaction('CH2CHO (+ M) <=> CH3 + CO (+ M)', kf=[2.930000e+12, 0.29, 40300.0], kf0=[9.520000e+33, -5.07, 41300.0], falloff=Troe(A=7.13e-17, T3=1150.0, T1=4990000000.0, T2=1790000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 # ============================================================================== # \ENDSUBSPECIES: \CH2CHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3CO3H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 365 reaction('CH3CO3H <=> CH3CO2 + OH', [5.010000e+14, 0.0, 40150.0]) # \AUTHOR: !\REF:SAHETCHIAN ET AL. 1992 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 366 reaction('CH3CO3 + CH2O <=> CH3CO3H + HCO', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O # Reaction 367 reaction('CH3CO3 + C2H6 <=> CH3CO3H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 368 three_body_reaction('CH3CO2 + M <=> CH3 + CO2 + M', [4.400000e+15, 0.0, 10500.0]) # \AUTHOR: !\REF:ANALOGY TO CH3CO<=>CH3+CO # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 369 pdep_arrhenius('CH2CHO + O2 <=> O2CH2CHO', [(0.01, 'atm'), 1.580000e+77, -21.9, 19350.0], [(0.1, 'atm'), 3.880000e+69, -18.84, 19240.0], [(1.0, 'atm'), 7.800000e+59, -15.4, 17650.0], [(10.0, 'atm'), 3.050000e+50, -12.2, 15630.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 370 pdep_arrhenius('CH2CHO + O2 <=> CH2CO + HO2', [(0.01, 'atm'), 1.880000e+05, 2.37, 23730.0], [(0.1, 'atm'), 1.880000e+05, 2.37, 27370.0], [(1.0, 'atm'), 2.510000e+05, 2.33, 23800.0], [(10.0, 'atm'), 7.050000e+07, 1.63, 25290.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 371 pdep_arrhenius('CH2CHO + O2 => CH2O + CO + OH', [(0.01, 'atm'), 2.680000e+17, -1.84, 6530.0], [(0.1, 'atm'), 1.520000e+20, -2.58, 8980.0], [(1.0, 'atm'), 1.650000e+19, -2.22, 10340.0], [(10.0, 'atm'), 8.953000e+13, -0.6, 10120.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 372 pdep_arrhenius('CH2CHO + O2 <=> HO2CH2CO', [(0.01, 'atm'), 3.640000e+65, -21.87, 19020.0], [(0.1, 'atm'), 3.640000e+58, -19.0, 19090.0], [(1.0, 'atm'), 6.650000e+48, -15.55, 17460.0], [(10.0, 'atm'), 4.800000e+38, -12.14, 14960.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 373 pdep_arrhenius('O2CH2CHO <=> HO2CH2CO', [(0.01, 'atm'), 8.270000e+30, -6.65, 24500.0], [(0.1, 'atm'), 1.730000e+26, -4.99, 23760.0], [(1.0, 'atm'), 9.030000e+19, -2.92, 22170.0], [(10.0, 'atm'), 1.430000e+16, -1.67, 21210.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 374 pdep_arrhenius('O2CH2CHO <=> CH2CO + HO2', [(0.01, 'atm'), 2.050000e+40, -13.31, 52150.0], [(0.1, 'atm'), 5.720000e+45, -14.0, 52200.0], [(1.0, 'atm'), 4.160000e+55, -15.76, 55080.0], [(10.0, 'atm'), 1.120000e+61, -16.04, 60010.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 375 pdep_arrhenius('HO2CH2CO => CO + CH2O + OH', [(0.01, 'atm'), 2.360000e+17, -2.95, 8100.0], [(0.1, 'atm'), 2.380000e+18, -2.95, 8100.0], [(1.0, 'atm'), 2.510000e+19, -2.95, 8110.0], [(10.0, 'atm'), 4.160000e+20, -3.02, 8240.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # Reaction 376 pdep_arrhenius('HO2CH2CO <=> CH2CO + HO2', [(0.01, 'atm'), 1.120000e+07, -3.76, 21680.0], [(0.1, 'atm'), 1.100000e+08, -3.76, 21680.0], [(1.0, 'atm'), 9.200000e+08, -3.73, 21630.0], [(10.0, 'atm'), 2.090000e+09, -3.55, 21220.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 # ============================================================================== # \ENDSUBSPECIES: \CH3CO3H # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3CHO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH2CO # ------------------------------------------------------------------------------ # Reaction 377 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.0, 0.0], kf0=[2.690000e+33, -5.11, 7095.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 378 reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2]) # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 # Reaction 379 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) # \AUTHOR: !\REF:WKM ESTIMATE # Reaction 380 reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF:WKM ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 381 reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2]) # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 # Reaction 382 reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) # \AUTHOR: !\REF:REG 2.11 # Reaction 383 reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 384 reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. # Reaction 385 reaction('CH2CO + CH2(S) <=> C2H4 + CO', [1.600000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION # Reaction 386 reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0]) # \AUTHOR: !\REF:WKM CALCULATION # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 387 reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION # Reaction 388 reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION # ============================================================================== # \SUBSPECIES: \HCCO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 389 three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 390 reaction('HCCO + H <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:GRI # Reaction 391 reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0]) # \AUTHOR: !\REF:KLIPPENSTEIN 2002 # Reaction 392 reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0]) # \AUTHOR: !\REF:KLIPPENSTEIN 2002 # Reaction 393 reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:REG 2.11 # ============================================================================== # \ENDSUBSPECIES: \HCCO # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH2CO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H5OH # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 394 pdep_arrhenius('C2H5OH <=> C2H4 + H2O', [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6], [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2], [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6], [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7], [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4], [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 395 pdep_arrhenius('C2H5OH <=> CH3 + CH2OH', [(0.001, 'atm'), 1.200000e+54, -12.9, 100005.7], [(0.01, 'atm'), 5.180000e+59, -14.0, 99906.4], [(0.1, 'atm'), 1.620000e+66, -15.3, 105390.5], [(1.0, 'atm'), 5.550000e+64, -14.5, 106183.0], [(10.0, 'atm'), 1.550000e+58, -12.3, 105768.0], [(100.0, 'atm'), 1.780000e+47, -8.96, 101058.8]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 396 pdep_arrhenius('C2H5OH <=> C2H5 + OH', [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4], [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4], [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8], [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0], [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2], [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 397 reaction('C2H5OH + O <=> C2H5O + OH', [1.460000e-03, 4.73, 1727.0]) # \AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 # Reaction 398 reaction('C2H5OH + OH <=> C2H5O + H2O', [5.810000e-03, 4.28, -3560.0]) # \AUTHOR: !\REF: SMB 04/ 09/ 2013 # Reaction 399 reaction('C2H5OH + H <=> C2H5O + H2', [9.450000e+02, 3.14, 8701.1]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 400 reaction('C2H5OH + HO2 <=> C2H5O + H2O2', [6.470000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF: Mittal 2013 # Reaction 401 reaction('C2H5OH + CH3 <=> C2H5O + CH4', [2.035000e+00, 3.57, 7721.0]) # \AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 # Reaction 402 reaction('C2H5OH + CH3O2 <=> C2H5O + CH3O2H', [3.236000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 # Reaction 403 reaction('C2H5OH + C2H5 <=> PC2H4OH + C2H6', [5.000000e+10, 0.0, 13400.0]) # \AUTHOR: !\REF:1/ 2 OF C4H10+C2H5 # Reaction 404 reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 405 reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0]) # \AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 # Reaction 406 reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+04, 2.68, 2910.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 407 reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.1]) # \AUTHOR: !\REF: SMB 04/ 09/ 2013 # Reaction 408 reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [2.450000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF: Mittal 2013 # Reaction 409 reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0]) # \AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 # Reaction 410 reaction('C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H', [1.225000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 # Reaction 411 reaction('C2H5OH + C2H5 <=> SC2H4OH + C2H6', [5.000000e+10, 0.0, 10400.0]) # \AUTHOR: # Reaction 412 reaction('C2H5OH + O2 <=> PC2H4OH + HO2', [2.000000e+13, 0.0, 52800.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 413 reaction('C2H5OH + O <=> PC2H4OH + OH', [9.690000e+02, 3.23, 4658.0]) # \AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 # Reaction 414 reaction('C2H5OH + H <=> PC2H4OH + H2', [5.310000e+04, 2.81, 7490.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 # Reaction 415 reaction('C2H5OH + OH <=> PC2H4OH + H2O', [3.760000e+03, 2.78, -1810.2]) # \AUTHOR: !\AUTHOR: !\REF: SMB 04/ 09/ 2013 # Reaction 416 reaction('C2H5OH + HO2 <=> PC2H4OH + H2O2', [3.986000e-02, 4.3, 15333.0]) # \AUTHOR: !\REF: Mittal 2013 # Reaction 417 reaction('C2H5OH + CH3 <=> PC2H4OH + CH4', [3.300000e+02, 3.3, 12290.0]) # \AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 # Reaction 418 reaction('C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H', [1.995000e-02, 4.3, 15333.0]) # \AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 419 pdep_arrhenius('SC2H4OH <=> CH3CHO + H', [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0], [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0], [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0], [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0], [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0], [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0], [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0], [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0]) # \AUTHOR: !\REF:WKM CALCULATION. # Reaction 420 pdep_arrhenius('SC2H4OH <=> C2H3OH + H', [(0.001, 'atm'), 5.400000e+46, -11.63, 44323.0], [(0.01, 'atm'), 1.210000e+51, -12.55, 47240.0], [(0.1, 'atm'), 2.870000e+54, -13.15, 50702.0], [(1.0, 'atm'), 3.790000e+53, -12.51, 52560.0], [(10.0, 'atm'), 6.330000e+46, -10.2, 51441.0], [(20.0, 'atm'), 3.870000e+43, -9.17, 50440.0], [(50.0, 'atm'), 5.080000e+38, -7.65, 48713.0], [(100.0, 'atm'), 5.120000e+34, -6.41, 47182.0]) # \AUTHOR: !\REF:WKM CALCULATION. # Reaction 421 pdep_arrhenius('SC2H4OH <=> C2H5O', [(0.001, 'atm'), 5.480000e+45, -11.63, 44328.0], [(0.01, 'atm'), 2.540000e+49, -12.37, 46445.0], [(0.1, 'atm'), 1.650000e+54, -13.4, 50330.0], [(1.0, 'atm'), 1.810000e+55, -13.31, 53132.0], [(10.0, 'atm'), 4.580000e+49, -11.32, 52714.0], [(20.0, 'atm'), 4.110000e+46, -10.33, 51834.0], [(50.0, 'atm'), 6.680000e+41, -8.83, 50202.0], [(100.0, 'atm'), 6.540000e+37, -7.58, 48697.0]) # \AUTHOR: !\REF:WKM CALCULATION. # Reaction 422 pdep_arrhenius('SC2H4OH <=> PC2H4OH', [(0.001, 'atm'), 2.650000e+36, -8.86, 51019.0], [(0.01, 'atm'), 3.560000e+37, -8.89, 51114.0], [(0.1, 'atm'), 4.140000e+39, -9.19, 51912.0], [(1.0, 'atm'), 5.820000e+44, -10.34, 55296.0], [(10.0, 'atm'), 4.260000e+48, -11.06, 59458.0], [(20.0, 'atm'), 8.840000e+47, -10.74, 59901.0], [(50.0, 'atm'), 2.230000e+45, -9.84, 59604.0], [(100.0, 'atm'), 1.700000e+42, -8.83, 58737.0]) # \AUTHOR: !\REF:WKM CALCULATION. # Reaction 423 reaction('CH3 + CH2O <=> C2H5O', [3.000000e+11, 0.0, 6336.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # Reaction 424 reaction('CH3CHO + H <=> C2H5O', [4.610000e+07, 1.71, 7090.0]) # \AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 425 reaction('C2H5O + O2 <=> CH3CHO + HO2', [4.280000e+10, 0.0, 1097.0]) # \AUTHOR: !\REF: HARTMANN ET AL. 1990 # Reaction 426 reaction('O2C2H4OH <=> PC2H4OH + O2', [3.900000e+16, -1.0, 30000.0]) # \AUTHOR: !\REF:BASED ON C3H6OH+O2 REACTION # Reaction 427 reaction('O2C2H4OH => OH + CH2O + CH2O', [1.250000e+11, 0.0, 18900.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 428 pdep_arrhenius('SC2H4OH + O2 <=> CH3CHO + HO2', [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0], [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0], [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0], [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0], [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0]) # \AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 # Reaction 429 pdep_arrhenius('SC2H4OH + O2 <=> C2H3OH + HO2', [(0.01, 'atm'), 5.120000e+02, 2.496, -414.0], [(0.1, 'atm'), 5.330000e+02, 2.49, -402.0], [(1.0, 'atm'), 7.620000e+02, 2.446, -296.0], [(10.0, 'atm'), 8.920000e+03, 2.146, 470.0], [(100.0, 'atm'), 4.380000e+05, 1.699, 2330.0]) # \AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 # ------------------------------------------------------------------------------ # \ENDSUBMECH: C2H5OH # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3OCH3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 430 falloff_reaction('CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)', kf=[2.330000e+19, -0.661, 84139.0], kf0=[1.720000e+59, -11.4, 93295.6], efficiencies='CH3OCH3:5.0 CO2:3.0 CO:2.25 H2:3.0 H2O:9.0 CH4:3.0 C2H6:4.5 N2:1.5', falloff=Troe(A=1.0, T3=1e-30, T1=880.0)) # \AUTHOR: !\REF:R. SIVARAMAKRISHNAN, ET AL., COMBUSTION AND FLAME, 158 (2011) 61 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 431 reaction('CH3OCH3 + OH <=> CH3OCH2 + H2O', [9.350000e+05, 2.29, -780.7]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 432 reaction('CH3OCH3 + H <=> CH3OCH2 + H2', [7.721000e+06, 2.09, 3384.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE # Reaction 433 reaction('CH3OCH3 + O <=> CH3OCH2 + OH', [7.750000e+08, 1.36, 2250.0]) # \AUTHOR: !\REF:CURRAN 08 NIST FIT # Reaction 434 reaction('CH3OCH3 + HO2 <=> CH3OCH2 + H2O2', [3.170000e-03, 4.64, 10556.0]) # \AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. # Reaction 435 reaction('CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H', [1.268000e-03, 4.64, 10556.0]) # \AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. # Reaction 436 reaction('CH3OCH3 + CH3 <=> CH3OCH2 + CH4', [7.020000e+00, 3.78, 9687.1]) # \AUTHOR: !\REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. # Reaction 437 reaction('CH3OCH3 + O2 <=> CH3OCH2 + HO2', [4.100000e+13, 0.0, 44910.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 438 reaction('CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH', [6.020000e+11, 0.0, 4074.0]) # \AUTHOR: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 439 reaction('CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H', [5.000000e+12, 0.0, 17690.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 440 reaction('CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO', [4.425000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 441 reaction('CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO', [1.000000e+13, 0.0, 17690.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 442 reaction('CH3OCH2 + CH3O <=> CH3OCH3 + CH2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 443 reaction('CH3OCH2 + CH2O <=> CH3OCH3 + HCO', [5.490000e+03, 2.8, 5862.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 444 reaction('CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO', [1.260000e+12, 0.0, 8499.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 445 pdep_arrhenius('CH3OCH2 <=> CH3 + CH2O', [(0.01, 'atm'), 7.494000e+23, -4.5152, 25236.1], [(0.1, 'atm'), 6.921000e+28, -5.7271, 27494.9], [(1.0, 'atm'), 4.229000e+29, -5.6103, 28898.3], [(10.0, 'atm'), 6.608000e+27, -4.7073, 29735.2], [(100.0, 'atm'), 2.659000e+29, -4.9358, 31785.5]) # \AUTHOR: !\REF:BURKE, CNF 2014 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 446 pdep_arrhenius('CH3OCH2 + O2 <=> CH3OCH2O2', [(0.001, 'atm'), 1.120000e+18, -3.37, -4294.0], [(0.01, 'atm'), 1.330000e+21, -3.95, -2615.0], [(1.0, 'atm'), 1.130000e+28, -5.24, 4088.0], [(2.0, 'atm'), 3.910000e+27, -5.0, 4512.0], [(10.0, 'atm'), 2.750000e+24, -3.87, 4290.0], [(20.0, 'atm'), 2.970000e+22, -3.23, 3781.0], [(50.0, 'atm'), 5.190000e+19, -2.35, 2908.0], [(100.0, 'atm'), 5.430000e+17, -1.73, 2210.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 447 pdep_arrhenius('CH3OCH2 + O2 <=> CH2OCH2O2H', [(0.001, 'atm'), 5.080000e+20, -4.39, 469.0], [(0.01, 'atm'), 5.470000e+23, -4.96, 2183.0], [(1.0, 'atm'), 2.810000e+28, -5.63, 7848.0], [(2.0, 'atm'), 5.190000e+27, -5.33, 8144.0], [(10.0, 'atm'), 9.670000e+24, -4.36, 8417.0], [(20.0, 'atm'), 4.080000e+23, -3.9, 8494.0], [(50.0, 'atm'), 5.080000e+21, -3.28, 8585.0], [(100.0, 'atm'), 1.620000e+20, -2.81, 8619.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 448 pdep_arrhenius('CH3OCH2 + O2 => CH2O + CH2O + OH', [(0.001, 'atm'), 8.010000e+21, -3.18, 3067.0], [(0.01, 'atm'), 1.730000e+23, -3.55, 4050.0], [(1.0, 'atm'), 2.040000e+31, -5.76, 11594.0], [(2.0, 'atm'), 5.990000e+31, -5.87, 12710.0], [(10.0, 'atm'), 9.390000e+30, -5.59, 14517.0], [(20.0, 'atm'), 1.090000e+30, -5.3, 15051.0], [(50.0, 'atm'), 3.580000e+28, -4.88, 15664.0], [(100.0, 'atm'), 2.410000e+27, -4.55, 16107.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 449 pdep_arrhenius('CH3OCH2O2 <=> CH2OCH2O2H', [(0.001, 'atm'), 1.940000e+29, -6.99, 22446.0], [(0.01, 'atm'), 4.070000e+27, -6.16, 21619.0], [(1.0, 'atm'), 2.520000e+25, -4.76, 22691.0], [(2.0, 'atm'), 5.970000e+24, -4.48, 22868.0], [(10.0, 'atm'), 4.440000e+21, -3.38, 22386.0], [(20.0, 'atm'), 4.520000e+19, -2.74, 21803.0], [(50.0, 'atm'), 5.720000e+16, -1.82, 20829.0], [(100.0, 'atm'), 3.700000e+14, -1.13, 20034.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 450 pdep_arrhenius('CH3OCH2O2 => CH2O + CH2O + OH', [(0.001, 'atm'), 2.060000e+36, -8.32, 33415.0], [(0.01, 'atm'), 2.070000e+39, -8.86, 35842.0], [(1.0, 'atm'), 1.120000e+40, -8.42, 39835.0], [(2.0, 'atm'), 9.720000e+38, -8.04, 39923.0], [(10.0, 'atm'), 6.280000e+35, -6.97, 39900.0], [(20.0, 'atm'), 1.600000e+34, -6.46, 39850.0], [(50.0, 'atm'), 8.320000e+31, -5.75, 39719.0], [(100.0, 'atm'), 1.220000e+30, -5.2, 39549.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 451 pdep_arrhenius('CH2OCH2O2H => CH2O + CH2O + OH', [(0.001, 'atm'), 1.660000e+23, -4.53, 22243.0], [(0.01, 'atm'), 5.300000e+25, -4.93, 24158.0], [(1.0, 'atm'), 7.810000e+22, -3.5, 23156.0], [(2.0, 'atm'), 4.980000e+22, -3.35, 23062.0], [(10.0, 'atm'), 8.460000e+22, -3.22, 23559.0], [(20.0, 'atm'), 9.090000e+22, -3.14, 23899.0], [(50.0, 'atm'), 4.590000e+22, -2.94, 24262.0], [(100.0, 'atm'), 1.400000e+22, -2.72, 24407.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 452 pdep_arrhenius('CH2OCH2O2H + O2 <=> O2CH2OCH2O2H', [(0.001, 'atm'), 9.420000e+12, -1.68, -4998.0], [(0.01, 'atm'), 8.160000e+16, -2.5, -2753.0], [(1.0, 'atm'), 1.060000e+22, -3.3, 3389.0], [(2.0, 'atm'), 3.480000e+20, -2.79, 3131.0], [(10.0, 'atm'), 2.860000e+16, -1.48, 1873.0], [(20.0, 'atm'), 8.550000e+14, -1.01, 1312.0], [(50.0, 'atm'), 2.680000e+13, -0.54, 727.0], [(100.0, 'atm'), 4.870000e+12, -0.32, 428.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 453 pdep_arrhenius('CH2OCH2O2H + O2 <=> HO2CH2OCHO + OH', [(0.001, 'atm'), 5.900000e+20, -2.88, 3234.0], [(0.01, 'atm'), 2.060000e+23, -3.59, 5116.0], [(1.0, 'atm'), 4.450000e+29, -5.29, 12791.0], [(2.0, 'atm'), 2.440000e+28, -4.92, 12891.0], [(10.0, 'atm'), 9.420000e+23, -3.68, 12049.0], [(20.0, 'atm'), 1.040000e+22, -3.16, 11505.0], [(50.0, 'atm'), 6.950000e+19, -2.6, 10861.0], [(100.0, 'atm'), 3.960000e+18, -2.31, 10500.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # Reaction 454 pdep_arrhenius('O2CH2OCH2O2H <=> HO2CH2OCHO + OH', [(0.001, 'atm'), 9.050000e+23, -4.88, 18805.0], [(0.01, 'atm'), 6.840000e+26, -5.32, 22533.0], [(1.0, 'atm'), 5.070000e+16, -1.81, 21175.0], [(2.0, 'atm'), 2.660000e+14, -1.11, 20310.0], [(10.0, 'atm'), 1.690000e+10, 0.18, 18604.0], [(20.0, 'atm'), 1.110000e+09, 0.54, 18100.0], [(50.0, 'atm'), 1.070000e+08, 0.84, 17661.0], [(100.0, 'atm'), 3.860000e+07, 0.98, 17467.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 455 reaction('CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCH2O + CH3OCH2O', [1.547000e+23, -4.5, 0.0]) # \AUTHOR: !\REF:NIST FIT # ============================================================================== # \SUBSPECIES: \CH3OCH2O2H # ============================================================================== # Reaction 456 reaction('CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO', [1.000000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:!\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 457 reaction('CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 458 reaction('CH3OCH2O + OH <=> CH3OCH2O2H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # ============================================================================== # \ENDSUBSPECIES: \CH3OCH2O2H # ============================================================================== # ============================================================================== # \SUBSPECIES: \HO2CH2OCHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 459 reaction('HO2CH2OCHO <=> OCH2OCHO + OH', [5.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:K.A. SAHETCHIAN, R. RIGNY, J. TARDIEU DE MALEISSYE, L. BATT, M. ANWAR KHAN, S. MATHEWS, SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643. # ============================================================================== # \ENDSUBSPECIES: \HO2CH2OCHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \OCH2OCHO # ============================================================================== # Reaction 460 reaction('CH2O + OCHO <=> OCH2OCHO', [1.250000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 # Reaction 461 reaction('OCH2OCHO <=> HOCH2OCO', [1.000000e+11, 0.0, 14000.0]) # \AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 # Reaction 462 reaction('HOCH2OCO <=> CH2OH + CO2', [1.117000e+17, -1.526, 20771.9]) # \AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 463 reaction('HOCH2OCO <=> HOCH2O + CO', [2.920000e+18, -1.965, 19619.0]) # \AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # ============================================================================== # \ENDSUBSPECIES: \OCH2OCHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \CH3OCH2O # ============================================================================== # Reaction 464 reaction('CH3O + CH2O <=> CH3OCH2O', [1.000000e+11, 0.0, 7960.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 465 reaction('CH3OCH2O + O2 <=> CH3OCHO + HO2', [4.380000e-19, 9.5, -5501.0]) # \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) # Reaction 466 reaction('CH3OCH2O <=> CH3OCHO + H', [3.300000e+13, 0.004, 26136.3]) # \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). # ============================================================================== # \ENDSUBSPECIES: \CH3OCH2O # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3OCH3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CH3OCHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 467 reaction('CH3O + HCO <=> CH3OCHO', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. # Reaction 468 reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. # Reaction 469 reaction('CH3 + OCHO <=> CH3OCHO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: # Reaction 470 reaction('CH2OCHO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. # Reaction 471 reaction('CH3OCO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 472 reaction('CH3OCHO + O2 <=> CH3OCO + HO2', [1.000000e+13, 0.0, 49700.0]) # \AUTHOR: # Reaction 473 reaction('CH3OCHO + O2 <=> CH2OCHO + HO2', [2.050000e+13, 0.0, 52000.0]) # \AUTHOR: # Reaction 474 reaction('CH3OCHO + OH <=> CH3OCO + H2O', [1.580000e+07, 1.8, 934.0]) # \AUTHOR: !\REF:ANOLOGY TO PROPANE # Reaction 475 reaction('CH3OCHO + OH <=> CH2OCHO + H2O', [5.270000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF:ANOLOGY TO PROPANE # Reaction 476 reaction('CH3OCHO + HO2 <=> CH3OCO + H2O2', [4.820000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H # Reaction 477 reaction('CH3OCHO + HO2 <=> CH2OCHO + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H # Reaction 478 reaction('CH3OCHO + O <=> CH3OCO + OH', [2.755000e+05, 2.45, 2830.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 479 reaction('CH3OCHO + O <=> CH2OCHO + OH', [9.800000e+05, 2.43, 4750.0]) # \AUTHOR: !\REF: FIT TO COHEN/ WESTBERG '86 # Reaction 480 reaction('CH3OCHO + H <=> CH3OCO + H2', [6.500000e+05, 2.4, 4471.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 481 reaction('CH3OCHO + H <=> CH2OCHO + H2', [6.650000e+05, 2.54, 6756.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 482 reaction('CH3OCHO + CH3 <=> CH3OCO + CH4', [7.550000e-01, 3.46, 5481.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 483 reaction('CH3OCHO + CH3 <=> CH2OCHO + CH4', [4.520000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 484 reaction('CH3OCHO + CH3O <=> CH3OCO + CH3OH', [5.480000e+11, 0.0, 5000.0]) # \AUTHOR: # Reaction 485 reaction('CH3OCHO + CH3O <=> CH2OCHO + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: # Reaction 486 reaction('CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H', [4.820000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:ANOLOGY WITH HO2 # Reaction 487 reaction('CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:ANOLOGY WITH HO2 # Reaction 488 reaction('CH3OCHO + HCO <=> CH3OCO + CH2O', [5.400000e+06, 1.9, 17010.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 489 reaction('CH3OCHO + HCO <=> CH2OCHO + CH2O', [1.025000e+05, 2.5, 18430.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 490 reaction('CH3OCO <=> CH2OCHO', [1.629000e+12, -0.18, 40670.0]) # Reaction 491 pdep_arrhenius('CH3OCO <=> CH3 + CO2', [(0.05, 'atm'), 9.720000e+12, -1.31, 9416.7], [(1.0, 'atm'), 1.250000e+16, -1.83, 11340.8], [(10.0, 'atm'), 1.040000e+18, -2.1, 12826.9], [(100.0, 'atm'), 8.690000e+17, -1.81, 13656.7]) # Reaction 492 pdep_arrhenius('CH3OCO <=> CH3O + CO', [(0.05, 'atm'), 1.030000e+03, 1.29, 25401.0], [(1.0, 'atm'), 4.090000e+05, 0.81, 21969.1], [(10.0, 'atm'), 9.020000e+14, -1.72, 21767.5], [(100.0, 'atm'), 2.825000e+22, -3.44, 23592.4]) # Reaction 493 reaction('CH2O + HCO <=> CH2OCHO', [1.500000e+11, 0.0, 11900.0]) # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3OCHO # ------------------------------------------------------------------------------ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C2 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C3 # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \C3H8 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 494 falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', kf=[1.290000e+37, -5.84, 97380.0], kf0=[5.640000e+74, -15.74, 98714.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7', falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0)) # \AUTHOR: !\REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 # Reaction 495 reaction('NC3H7 + H <=> C3H8', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 496 reaction('IC3H7 + H <=> C3H8', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 497 reaction('C3H8 + IC3H7 <=> NC3H7 + C3H8', [3.000000e+10, 0.0, 12900.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. # Reaction 498 reaction('C3H8 + O2 <=> IC3H7 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) # Reaction 499 reaction('C3H8 + H <=> IC3H7 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) # Reaction 500 reaction('C3H8 + O <=> IC3H7 + OH', [5.490000e+05, 2.5, 3140.0]) # \AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) # Reaction 501 reaction('C3H8 + OH <=> IC3H7 + H2O', [4.670000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949C1954 # Reaction 502 reaction('C3H8 + HO2 <=> IC3H7 + H2O2', [6.320000e+01, 3.37, 13720.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 503 reaction('C3H8 + CH3 <=> IC3H7 + CH4', [6.400000e+04, 2.17, 7520.0]) # \AUTHOR: !\REF:FIT TO NIST DATABASE # Reaction 504 reaction('C3H8 + C2H3 <=> IC3H7 + C2H4', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. # Reaction 505 reaction('C3H8 + C2H5 <=> IC3H7 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. # Reaction 506 reaction('C3H8 + C3H5-A <=> IC3H7 + C3H6', [7.940000e+11, 0.0, 16200.0]) # \AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) # Reaction 507 reaction('C3H8 + CH3O <=> IC3H7 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE # Reaction 508 reaction('C3H8 + CH3O2 <=> IC3H7 + CH3O2H', [1.019000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 509 reaction('C3H8 + C2H5O2 <=> IC3H7 + C2H5O2H', [1.019000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 510 reaction('C3H8 + NC3H7O2 <=> IC3H7 + NC3H7O2H', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 # Reaction 511 reaction('C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 # Reaction 512 reaction('C3H8 + O2CHO <=> IC3H7 + HO2CHO', [1.475000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 513 reaction('C3H8 + IC3H7O2 <=> IC3H7 + IC3H7O2H', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 # Reaction 514 reaction('C3H8 + O2 <=> NC3H7 + HO2', [6.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 # Reaction 515 reaction('C3H8 + H <=> NC3H7 + H2', [3.490000e+05, 2.69, 6450.0]) # \AUTHOR: !\REF:Curran estimate, 15% lower than Tsang, W., J. Phys. Chem. Ref. Data 17, 887 (1988) # Reaction 516 reaction('C3H8 + O <=> NC3H7 + OH', [3.710000e+06, 2.4, 5505.0]) # \AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) # Reaction 517 reaction('C3H8 + OH <=> NC3H7 + H2O', [1.054000e+10, 0.97, 1586.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949C1954 # Reaction 518 reaction('C3H8 + HO2 <=> NC3H7 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 519 reaction('C3H8 + CH3 <=> NC3H7 + CH4', [9.040000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 520 reaction('C3H8 + C2H3 <=> NC3H7 + C2H4', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. # Reaction 521 reaction('C3H8 + C2H5 <=> NC3H7 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. # Reaction 522 reaction('C3H8 + C3H5-A <=> NC3H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # \AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) # Reaction 523 reaction('C3H8 + CH3O <=> NC3H7 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE # Reaction 524 reaction('C3H8 + CH3O2 <=> NC3H7 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 525 reaction('C3H8 + C2H5O2 <=> NC3H7 + C2H5O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 526 reaction('C3H8 + NC3H7O2 <=> NC3H7 + NC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 527 reaction('C3H8 + IC3H7O2 <=> NC3H7 + IC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 528 reaction('C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 529 reaction('C3H8 + O2CHO <=> NC3H7 + HO2CHO', [5.520000e+04, 2.55, 16480.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMBIN \A \N \EA # ______________________________________________________________________________ # Reaction 530 reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST # Reaction 531 reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 532 reaction('IC3H7 + O <=> CH3COCH3 + H', [4.818000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 533 reaction('IC3H7 + O <=> CH3CHO + CH3', [4.818000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # ______________________________________________________________________________ # \REACTIONCLASS: \R+RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 534 reaction('NC3H7 + HO2 <=> NC3H7O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING # Reaction 535 reaction('NC3H7 + CH3O2 <=> NC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING # Reaction 536 reaction('IC3H7 + HO2 <=> IC3H7O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING # Reaction 537 reaction('IC3H7 + CH3O2 <=> IC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING # ============================================================================== # \SUBSPECIES: \NC3H7O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 538 reaction('C2H5 + CH2O <=> NC3H7O', [1.000000e+11, 0.0, 3496.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250C275. # Reaction 539 reaction('C2H5CHO + H <=> NC3H7O', [4.000000e+12, 0.0, 6260.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250C275. # ============================================================================== # \ENDSUBSPECIES: \NC3H7O # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC3H7O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 540 reaction('CH3 + CH3CHO <=> IC3H7O', [1.000000e+11, 0.0, 9256.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250C275. # Reaction 541 reaction('CH3COCH3 + H <=> IC3H7O', [2.000000e+12, 0.0, 7270.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250C275. # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 542 reaction('IC3H7O + O2 <=> CH3COCH3 + HO2', [9.090000e+09, 0.0, 390.0]) # \AUTHOR: !\REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) # ============================================================================== # \ENDSUBSPECIES: \IC3H7O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 543 reaction('NC3H7 + O2 <=> C3H6 + HO2', [1.312000e-09, 5.66, 3050.0], options='duplicate') # \AUTHOR: !\REF: !J. D. DeSain, et al., J. Phys. Chem. A 108 (34) (2004) 7127 - 7128 # Reaction 544 reaction('NC3H7 + O2 <=> C3H6 + HO2', [8.047000e+00, 3.32, 6470.0], options='duplicate') # \AUTHOR: !\REF: !J. D. DeSain, et al., J. Phys. Chem. A 108 (34) (2004) 7127 - 7128 # Reaction 545 pdep_arrhenius('NC3H7 + O2 <=> NC3H7O2', [(0.01, 'atm'), 9.200000e+08, 0.405, -4398.65], [(0.1, 'atm'), 1.450000e+14, -0.984, -1710.8], [(1.0, 'atm'), 2.090000e+13, -0.499, -938.423], [(10.0, 'atm'), 1.150000e+20, -2.42, 2451.26], [(100.0, 'atm'), 2.070000e+16, -1.3, 803.419]) # \AUTHOR: # Reaction 546 pdep_arrhenius('IC3H7 + O2 <=> IC3H7O2', [(0.01, 'atm'), 7.330000e+05, 1.33, -6345.64], [(0.1, 'atm'), 2.240000e+11, -0.105, -3697.87], [(1.0, 'atm'), 1.540000e+18, -2.02, -498.567], [(10.0, 'atm'), 6.740000e+27, -4.85, 3779.82], [(100.0, 'atm'), 1.670000e+29, -5.15, 5036.45]) # \AUTHOR: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 547 reaction('IC3H7O2 <=> C3H6 + HO2', [1.224000e+09, 1.28, 30000.0]) # \AUTHOR: !\REF: # Reaction 548 reaction('NC3H7O2 <=> C3H6 + HO2', [6.240000e+08, 1.25, 29600.0]) # \AUTHOR: !\REF: \VLN 2011 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 549 reaction('NC3H7O2 <=> C3H6OOH1-2', [4.090000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF:Sharma # Reaction 550 reaction('NC3H7O2 <=> C3H6OOH1-3', [3.566000e+06, 1.6, 21000.0]) # \AUTHOR: !\REF # Reaction 551 reaction('IC3H7O2 <=> C3H6OOH2-1', [2.917000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 552 reaction('C3H6OOH1-2 <=> C3H6O1-2 + OH', [1.210000e+09, 1.05, 11300.0]) # \AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 # Reaction 553 reaction('C3H6OOH1-3 <=> C3H6O1-3 + OH', [2.640000e+09, 0.71, 18500.0]) # \AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 # Reaction 554 reaction('C3H6OOH1-2 <=> C3H6 + HO2', [2.340000e+10, 0.77, 15300.0]) # \AUTHOR: !\REF:Villano # Reaction 555 reaction('C3H6OOH1-3 => OH + CH2O + C2H4', [2.890000e+09, 1.3, 26700.0]) # \AUTHOR: !\REF:Villano # Reaction 556 reaction('C3H6OOH2-1 <=> C2H3OOH + CH3', [8.560000e+10, 0.85, 30700.0]) # \AUTHOR: !\REF:Villano # Reaction 557 reaction('C3H6OOH1-2 => C2H4 + CH2O + OH', [1.310000e+33, -7.01, 48120.0]) # \AUTHOR: !\REF:Villano # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 558 reaction('C3H6OOH1-2 + O2 <=> C3H6OOH1-2O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 !\ 080415A # Reaction 559 reaction('C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 !\ 080415A # Reaction 560 reaction('C3H6OOH2-1 + O2 <=> C3H6OOH2-1O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 !\ 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # Reaction 561 reaction('C3H6OOH1-2O2 <=> C3H51-2,3OOH', [2.917000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF: !\Analogy to 1st isomerisations # Reaction 562 reaction('C3H6OOH1-3O2 <=> C3H52-1,3OOH', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: !\Analogy to 1st isomerisations # Reaction 563 reaction('C3H6OOH2-1O2 <=> C3H51-2,3OOH', [3.566000e+06, 1.6, 21000.0]) # \AUTHOR: !\REF: !\Analogy to 1st isomerisations # Reaction 564 reaction('C3H51-2,3OOH <=> AC3H5OOH + HO2', [2.560000e+13, -0.49, 17770.0]) # \AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. # Reaction 565 reaction('C3H52-1,3OOH <=> AC3H5OOH + HO2', [1.150000e+14, -0.63, 17250.0]) # \AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. # Reaction 566 reaction('C3H51-2,3OOH <=> C3H5O1-2OOH-3 + OH', [4.450000e+09, 0.86, 10800.0]) # \AUTHOR: !\REF: # Reaction 567 reaction('C3H51-2,3OOH <=> C3H5O1-3OOH-2 + OH', [2.640000e+09, 0.71, 18500.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation # Reaction 568 reaction('C3H52-1,3OOH <=> C3H5O1-2OOH-3 + OH', [1.210000e+09, 1.05, 11300.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation # Reaction 569 reaction('C3H5O1-2OOH-3 => CH2CHO + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation # Reaction 570 reaction('C3H5O1-3OOH-2 => CH2CHO + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_KHP \A \N \EA # ______________________________________________________________________________ # Reaction 571 reaction('C3H6OOH1-2O2 <=> C3KET12 + OH', [6.000000e+11, 0.0, 26400.0]) # \AUTHOR: !\REF:Sharma 080415A # Reaction 572 reaction('C3H6OOH1-3O2 <=> C3KET13 + OH', [7.500000e+10, 0.0, 21400.0]) # \AUTHOR: !\REF:Sharma 080415A # Reaction 573 reaction('C3H6OOH2-1O2 <=> C3KET21 + OH', [3.000000e+11, 0.0, 23850.0]) # \AUTHOR: !\REF:Sharma 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 574 reaction('C3KET12 => CH3CHO + HCO + OH', [9.500000e+15, 0.0, 42540.0]) # \AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION # Reaction 575 reaction('C3KET13 => CH2O + CH2CHO + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: WARNING # Reaction 576 reaction('C3KET21 => CH2O + CH3CO + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: WARNING # Reaction 577 reaction('C3KET21 => OH + CH2O + CO + CH3', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: WARNING # Reaction 578 reaction('C2H3OOH <=> CH2CHO + OH', [8.400000e+14, 0.0, 43000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 579 reaction('C2H3OOH => CH2CO + H + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION # ANALOGY TO IC4H7OOH DECOMPOSITION # Reaction 580 pdep_arrhenius('C3KET21 <=> CH3COCH2O + OH', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) # ============================================================================== # \SUBSPECIES: \NC3H7O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 581 reaction('NC3H7O2H <=> NC3H7O + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 582 reaction('NC3H7O2 + H2 <=> NC3H7O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 583 reaction('NC3H7O2 + HO2 <=> NC3H7O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 584 reaction('NC3H7O2 + CH2O <=> NC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 # Reaction 585 reaction('NC3H7O2 + CH4 <=> NC3H7O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 # Reaction 586 reaction('NC3H7O2 + CH3OH <=> NC3H7O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 # Reaction 587 reaction('NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 588 reaction('NC3H7O2 + C2H4 <=> NC3H7O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 # Reaction 589 reaction('NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 590 reaction('NC3H7O2 + C2H3CHO <=> NC3H7O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 591 reaction('NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \NC3H7O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 592 reaction('NC3H7O2 + NC3H7O2 => NC3H7O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 593 reaction('NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 594 reaction('NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 595 reaction('NC3H7O2 + CH3 <=> NC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 596 reaction('NC3H7O2 + C2H5 <=> NC3H7O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 597 reaction('NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 598 reaction('NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 599 reaction('NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 600 reaction('NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # ============================================================================== # \SUBSPECIES: \IC3H7O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 601 reaction('IC3H7O + OH <=> IC3H7O2H', [1.000000e+15, -0.8, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 602 reaction('IC3H7O2 + H2 <=> IC3H7O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # Reaction 603 reaction('IC3H7O2 + HO2 <=> IC3H7O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 604 reaction('IC3H7O2 + CH2O <=> IC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 # Reaction 605 reaction('IC3H7O2 + CH4 <=> IC3H7O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 # Reaction 606 reaction('IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 607 reaction('IC3H7O2 + C2H4 <=> IC3H7O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 # Reaction 608 reaction('IC3H7O2 + CH3OH <=> IC3H7O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 # Reaction 609 reaction('IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 610 reaction('IC3H7O2 + C2H3CHO <=> IC3H7O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 611 reaction('IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 612 reaction('IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 613 reaction('IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 614 reaction('IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 615 reaction('IC3H7O2 + IC3H7O2 => O2 + IC3H7O + IC3H7O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 616 reaction('IC3H7O2 + NC3H7O2 => IC3H7O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 617 reaction('IC3H7O2 + CH3 <=> IC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 618 reaction('IC3H7O2 + C2H5 <=> IC3H7O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 619 reaction('IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 620 reaction('IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 621 reaction('IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \IC3H7O2H # ============================================================================== # ============================================================================== # \SUBSPECIES: C3H6O1-2/C3H6O1-3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 622 reaction('C3H6O1-2 <=> C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) # \AUTHOR: !\REF:!\FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) # Reaction 623 reaction('C3H6O1-2 + OH => CH2O + C2H3 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 624 reaction('C3H6O1-2 + H => CH2O + C2H3 + H2', [2.630000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 625 reaction('C3H6O1-2 + O => CH2O + C2H3 + OH', [8.430000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 626 reaction('C3H6O1-2 + HO2 => CH2O + C2H3 + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 627 reaction('C3H6O1-2 + CH3O2 => CH2O + C2H3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 628 reaction('C3H6O1-2 + CH3 => CH2O + C2H3 + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 629 reaction('C3H6O1-3 <=> C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) # \AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) # Reaction 630 reaction('C3H6O1-3 + OH => CH2O + C2H3 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 631 reaction('C3H6O1-3 + O => CH2O + C2H3 + OH', [8.430000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 632 reaction('C3H6O1-3 + H => CH2O + C2H3 + H2', [2.630000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 633 reaction('C3H6O1-3 + CH3O2 => CH2O + C2H3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 634 reaction('C3H6O1-3 + HO2 => CH2O + C2H3 + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 635 reaction('C3H6O1-3 + CH3 => CH2O + C2H3 + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # ============================================================================== # \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: C3H8 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C3H6 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 636 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9769.8], falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 637 pdep_arrhenius('CH2(S) + C2H4 <=> CC3H6', [(0.01, 'atm'), 1.440000e+51, -13.1, 14200.0], [(0.1, 'atm'), 3.380000e+54, -13.6, 16500.0], [(1.0, 'atm'), 1.350000e+54, -13.0, 18900.0], [(10.0, 'atm'), 2.730000e+47, -10.8, 14200.0], [(100.0, 'atm'), 2.710000e+50, -11.2, 16700.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 638 pdep_arrhenius('CH2(S) + C2H4 <=> CC3H6', [(0.01, 'atm'), 6.160000e+40, -10.5, 5428.1], [(0.1, 'atm'), 6.930000e+41, -10.3, 6188.9], [(1.0, 'atm'), 1.810000e+37, -8.55, 5521.0], [(10.0, 'atm'), 4.260000e+37, -8.32, 4770.2], [(100.0, 'atm'), 4.680000e+35, -7.37, 4689.1], options='duplicate') # \AUTHOR: !\REF: # Reaction 639 pdep_arrhenius('CH2(S) + C2H4 <=> C3H6', [(0.01, 'atm'), 4.820000e+57, -14.3, 17100.0], [(0.1, 'atm'), 3.840000e+59, -14.4, 18400.0], [(1.0, 'atm'), 2.130000e+58, -13.5, 20400.0], [(10.0, 'atm'), 8.480000e+52, -11.6, 20700.0], [(100.0, 'atm'), 6.070000e+47, -9.85, 22100.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 640 pdep_arrhenius('CH2(S) + C2H4 <=> C3H6', [(0.01, 'atm'), 1.150000e+45, -11.1, 6145.2], [(0.1, 'atm'), 1.830000e+45, -10.7, 6638.5], [(1.0, 'atm'), 1.300000e+40, -8.77, 5863.8], [(10.0, 'atm'), 2.270000e+32, -6.14, 4317.9], [(100.0, 'atm'), 1.280000e+24, -3.49, 2529.9], options='duplicate') # \AUTHOR: !\REF: # Reaction 641 pdep_arrhenius('CH2(S) + C2H4 <=> C3H5-A + H', [(0.01, 'atm'), 8.200000e+19, -2.06, 1150.0], [(0.1, 'atm'), 2.270000e+21, -2.44, 2650.0], [(1.0, 'atm'), 4.440000e+35, -6.55, 13900.0], [(10.0, 'atm'), 1.180000e+28, -4.09, 14000.0], [(100.0, 'atm'), 6.510000e+26, -3.58, 18900.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 642 pdep_arrhenius('CH2(S) + C2H4 <=> C3H5-A + H', [(0.01, 'atm'), 1.080000e+07, 1.62, -3174.6], [(0.1, 'atm'), 1.370000e+05, 2.15, -3799.2], [(1.0, 'atm'), 3.890000e+14, -0.42, 1237.6], [(10.0, 'atm'), 2.450000e+10, 0.67, 750.93], [(100.0, 'atm'), 1.810000e+02, 2.97, -746.03], options='duplicate') # \AUTHOR: !\REF: # Reaction 643 pdep_arrhenius('CH2(S) + C2H4 <=> C2H3 + CH3', [(0.01, 'atm'), 1.770000e+19, -1.94, 6790.0], [(0.1, 'atm'), 1.680000e+19, -1.8, 4310.0], [(1.0, 'atm'), 4.160000e+24, -3.19, 9760.0], [(10.0, 'atm'), 7.890000e+24, -3.07, 13900.0], [(100.0, 'atm'), 7.360000e+29, -4.28, 23800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 644 pdep_arrhenius('CH2(S) + C2H4 <=> C2H3 + CH3', [(0.01, 'atm'), 4.300000e+12, 0.19, -110.41], [(0.1, 'atm'), 2.260000e+11, 0.54, 47.81], [(1.0, 'atm'), 4.920000e+09, 1.02, 599.77], [(10.0, 'atm'), 1.470000e+08, 1.33, 1228.4], [(100.0, 'atm'), 8.110000e+10, 0.55, 5506.5], options='duplicate') # \AUTHOR: !\REF: # Reaction 645 pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0], [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0], [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0], [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0], [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 646 pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9], [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7], [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6], [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9], [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55], options='duplicate') # \AUTHOR: !\REF: # Reaction 647 pdep_arrhenius('C3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0], [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0], [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0], [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0], [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 648 pdep_arrhenius('C3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.690000e+59, -13.6, 113290.0], [(0.1, 'atm'), 2.000000e+60, -13.7, 114890.0], [(1.0, 'atm'), 6.700000e+54, -11.8, 113840.0], [(10.0, 'atm'), 1.060000e+47, -9.27, 111510.0], [(100.0, 'atm'), 7.290000e+38, -6.7, 108740.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 649 pdep_arrhenius('C3H6 <=> C3H5-A + H', [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0], [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0], [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0], [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0], [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 650 pdep_arrhenius('C3H6 <=> C3H5-A + H', [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0], [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0], [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0], [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0], [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 651 pdep_arrhenius('C3H6 <=> CC3H6', [(0.01, 'atm'), 1.260000e+64, -15.6, 95000.0], [(0.1, 'atm'), 3.940000e+67, -16.2, 101000.0], [(1.0, 'atm'), 6.140000e+68, -16.2, 106000.0], [(10.0, 'atm'), 9.700000e+66, -15.3, 109000.0], [(100.0, 'atm'), 1.450000e+62, -13.6, 110000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 652 pdep_arrhenius('C3H6 <=> CC3H6', [(0.01, 'atm'), 4.840000e+41, -9.62, 79528.0], [(0.1, 'atm'), 8.070000e+44, -10.2, 82671.0], [(1.0, 'atm'), 1.150000e+47, -10.6, 85502.0], [(10.0, 'atm'), 1.330000e+39, -7.98, 83303.0], [(100.0, 'atm'), 4.970000e+31, -5.6, 80987.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 653 pdep_arrhenius('CC3H6 <=> C3H5-A + H', [(0.01, 'atm'), 2.330000e+63, -14.6, 103000.0], [(0.1, 'atm'), 7.030000e+63, -14.4, 107000.0], [(1.0, 'atm'), 5.070000e+64, -14.3, 112000.0], [(10.0, 'atm'), 4.920000e+61, -13.2, 115000.0], [(100.0, 'atm'), 4.820000e+57, -11.7, 118000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 654 pdep_arrhenius('CC3H6 <=> C3H5-A + H', [(0.01, 'atm'), 1.120000e+40, -8.37, 85836.0], [(0.1, 'atm'), 1.060000e+41, -8.33, 88499.0], [(1.0, 'atm'), 8.230000e+43, -8.88, 92907.0], [(10.0, 'atm'), 1.270000e+39, -7.33, 93401.0], [(100.0, 'atm'), 1.450000e+28, -4.02, 90995.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 655 pdep_arrhenius('CC3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 8.310000e+64, -15.1, 111000.0], [(0.1, 'atm'), 8.290000e+64, -14.7, 114000.0], [(1.0, 'atm'), 1.000000e+70, -15.7, 122000.0], [(10.0, 'atm'), 1.660000e+67, -14.6, 124000.0], [(100.0, 'atm'), 7.870000e+62, -13.1, 127000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 656 pdep_arrhenius('CC3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.510000e+49, -11.0, 99748.0], [(0.1, 'atm'), 1.050000e+45, -9.46, 99275.0], [(1.0, 'atm'), 3.390000e+50, -10.6, 104220.0], [(10.0, 'atm'), 1.760000e+47, -9.43, 104930.0], [(100.0, 'atm'), 1.880000e+39, -6.93, 103980.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 657 pdep_arrhenius('C3H5-T + H <=> C3H6', [(0.01, 'atm'), 4.960000e+60, -15.2, 18000.0], [(0.1, 'atm'), 3.200000e+62, -15.1, 20100.0], [(1.0, 'atm'), 2.310000e+60, -14.0, 21900.0], [(10.0, 'atm'), 3.690000e+54, -12.0, 22100.0], [(100.0, 'atm'), 1.150000e+50, -10.4, 23300.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 658 pdep_arrhenius('C3H5-T + H <=> C3H6', [(0.01, 'atm'), 1.490000e+48, -12.0, 7203.3], [(0.1, 'atm'), 6.760000e+46, -11.1, 7629.9], [(1.0, 'atm'), 1.090000e+40, -8.66, 6447.8], [(10.0, 'atm'), 2.380000e+31, -5.73, 4506.0], [(100.0, 'atm'), 5.690000e+25, -3.83, 3250.4], options='duplicate') # \AUTHOR: !\REF: # Reaction 659 pdep_arrhenius('C3H5-T + H <=> C3H5-A + H', [(0.01, 'atm'), 2.110000e+17, -1.08, 1290.0], [(0.1, 'atm'), 9.050000e+29, -4.91, 8540.0], [(1.0, 'atm'), 2.980000e+30, -4.79, 12000.0], [(10.0, 'atm'), 8.220000e+28, -4.14, 15400.0], [(100.0, 'atm'), 2.280000e+29, -4.12, 20900.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 660 pdep_arrhenius('C3H5-T + H <=> C3H5-A + H', [(0.01, 'atm'), 6.410000e+03, 2.61, -3778.4], [(0.1, 'atm'), 5.190000e+14, -0.3, 1090.4], [(1.0, 'atm'), 8.170000e+11, 0.49, 1184.6], [(10.0, 'atm'), 2.790000e+09, 1.09, 1187.5], [(100.0, 'atm'), 6.750000e+03, 2.7, 373.8], options='duplicate') # \AUTHOR: !\REF: # Reaction 661 pdep_arrhenius('C3H5-T + H <=> C2H3 + CH3', [(0.01, 'atm'), 3.310000e+16, -0.69, 5200.0], [(0.1, 'atm'), 9.040000e+16, -0.81, 4800.0], [(1.0, 'atm'), 2.010000e+24, -2.86, 10900.0], [(10.0, 'atm'), 2.750000e+26, -3.31, 15800.0], [(100.0, 'atm'), 3.150000e+32, -4.83, 26000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 662 pdep_arrhenius('C3H5-T + H <=> C2H3 + CH3', [(0.01, 'atm'), 8.040000e+13, -0.14, 1150.0], [(0.1, 'atm'), 7.170000e+10, 0.67, 673.8], [(1.0, 'atm'), 9.970000e+08, 1.36, 1596.4], [(10.0, 'atm'), 7.410000e+07, 1.57, 2108.8], [(100.0, 'atm'), 2.700000e+12, 0.32, 6791.8], options='duplicate') # \AUTHOR: !\REF: # Reaction 663 reaction('C3H6 <=> C3H5-S + H', [7.710000e+69, -16.09, 140000.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION # ______________________________________________________________________________ # Reaction 664 reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: # Reaction 665 reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE # Reaction 666 reaction('C3H6 + O <=> C3H5-A + OH', [5.240000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 667 reaction('C3H6 + OH <=> C3H5-A + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: NO REFERENCE # Reaction 668 reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: # Reaction 669 reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 670 reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0]) # \AUTHOR: !\REF: BILL # Reaction 671 reaction('C3H6 + CH3O2 <=> C3H5-A + CH3O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # Reaction 672 reaction('C3H6 + C2H5 <=> C3H5-A + C2H6', [1.000000e+11, 0.0, 9800.0]) # \AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 673 reaction('C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # Reaction 674 reaction('C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # Reaction 675 reaction('C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # Reaction 676 reaction('C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # Reaction 677 reaction('C3H6 + H <=> C3H5-T + H2', [1.498000e+02, 3.381, 8909.5]) # \AUTHOR: !\REF: # Reaction 678 reaction('C3H6 + O <=> C3H5-T + OH', [6.030000e+10, 0.7, 7632.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 679 reaction('C3H6 + OH <=> C3H5-T + H2O', [1.800000e+06, 1.979, 2235.2]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 680 reaction('C3H6 + HO2 <=> C3H5-T + H2O2', [1.560000e+04, 2.82, 24427.9]) # \AUTHOR: !\REF: C3 NUIG CALCULATION J.M # Reaction 681 reaction('C3H6 + O2 <=> C3H5-T + HO2', [1.000000e+13, 0.0, 58770.0]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE # Reaction 682 reaction('C3H6 + CH3 <=> C3H5-T + CH4', [8.400000e-01, 3.5, 11660.0]) # \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 683 reaction('C3H6 + H <=> C3H5-S + H2', [5.101000e+02, 3.234, 12357.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 684 reaction('C3H6 + H <=> C3H5-S + H2', [3.969000e+02, 3.252, 12007.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 685 reaction('C3H6 + O2 <=> C3H5-S + HO2', [2.000000e+13, 0.0, 62270.0]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE # Reaction 686 reaction('C3H6 + O <=> C3H5-S + OH', [1.200000e+11, 0.7, 8959.1]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 687 reaction('C3H6 + OH <=> C3H5-S + H2O', [1.860000e+05, 2.369, 2502.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 688 reaction('C3H6 + HO2 <=> C3H5-S + H2O2', [9.570000e+02, 3.059, 20798.6]) # \AUTHOR: !\REF: C3 NUIG CALCULATION J.M # Reaction 689 reaction('C3H6 + CH3 <=> C3H5-S + CH4', [1.348000e+00, 3.5, 12850.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O # ______________________________________________________________________________ # Reaction 690 reaction('C3H6 + O <=> C2H5 + HCO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 691 reaction('C3H6 + O => CH2CO + CH3 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 692 reaction('C3H6 + O => CH3CHCO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H # ______________________________________________________________________________ # Reaction 693 pdep_arrhenius('C3H6 + H <=> NC3H7', [(0.0013, 'atm'), 7.990000e+81, -23.161, 22239.0], [(0.04, 'atm'), 4.240000e+68, -18.427, 19665.0], [(1.0, 'atm'), 1.040000e+49, -11.5, 15359.0], [(10.0, 'atm'), 6.200000e+41, -8.892, 14637.0], [(100.0, 'atm'), 1.000000e-10, 0.0, 0.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ # Reaction 694 pdep_arrhenius('C3H6 + H <=> NC3H7', [(0.0013, 'atm'), 1.850000e+26, -5.83, 3865.8], [(0.04, 'atm'), 2.820000e+30, -6.49, 5470.8], [(1.0, 'atm'), 3.780000e+28, -5.57, 5625.1], [(10.0, 'atm'), 1.460000e+25, -4.28, 5247.8], [(100.0, 'atm'), 4.220000e+27, -4.39, 9345.8], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ # Reaction 695 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0], [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6], [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1], [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0], [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # Reaction 696 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1], [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # Reaction 697 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # Reaction 698 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # Reaction 699 pdep_arrhenius('C2H4 + CH3 <=> NC3H7', [(0.0013, 'atm'), 8.670000e+48, -12.54, 18206.0], [(0.04, 'atm'), 1.060000e+49, -12.04, 20001.0], [(1.0, 'atm'), 7.670000e+47, -11.17, 22366.0], [(10.0, 'atm'), 1.810000e+45, -10.03, 23769.0], [(100.0, 'atm'), 2.040000e+40, -8.25, 24214.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # Reaction 700 pdep_arrhenius('C2H4 + CH3 <=> NC3H7', [(0.0013, 'atm'), 1.120000e+43, -11.3, 13080.0], [(0.04, 'atm'), 7.280000e+39, -9.88, 13164.0], [(1.0, 'atm'), 2.600000e+33, -7.46, 12416.0], [(10.0, 'atm'), 3.850000e+27, -5.38, 11455.0], [(100.0, 'atm'), 1.660000e+21, -3.17, 10241.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 # ______________________________________________________________________________ # Reaction 701 pdep_arrhenius('C3H6 + HO2 <=> C3H6OOH2-1', [(0.013, 'atm'), 1.310000e+13, -1.84, 8561.0], [(0.9869, 'atm'), 5.930000e+17, -2.61, 11533.0], [(9.87, 'atm'), 8.340000e+24, -4.4, 16440.0], [(98.69, 'atm'), 3.750000e+23, -3.68, 17965.0]) # \AUTHOR: !\REF: WARNING # Reaction 702 pdep_arrhenius('C3H6 + HO2 <=> C3H6O1-2 + OH', [(0.013, 'atm'), 3.730000e+03, 2.64, 11173.0], [(0.9869, 'atm'), 1.780000e+12, 0.11, 16137.0], [(9.87, 'atm'), 3.900000e+17, -1.4, 20077.0], [(98.69, 'atm'), 1.130000e+19, -1.68, 23587.0]) # \AUTHOR: !\REF: WARNING # Reaction 703 pdep_arrhenius('C3H6 + HO2 <=> IC3H7 + O2', [(0.013, 'atm'), 1.020000e+07, 1.16, 10273.0], [(0.9869, 'atm'), 1.310000e+20, -2.58, 19078.0], [(9.87, 'atm'), 4.140000e+28, -4.92, 26212.0], [(98.69, 'atm'), 8.870000e+22, -3.09, 26586.0]) # \AUTHOR: !\REF: WARNING # Reaction 704 pdep_arrhenius('C3H6OOH2-1 <=> C3H6O1-2 + OH', [(0.013, 'atm'), 2.660000e+35, -8.36, 18056.0], [(0.9869, 'atm'), 1.960000e+35, -7.66, 20595.0], [(9.87, 'atm'), 2.240000e+33, -6.75, 21619.0], [(98.69, 'atm'), 8.480000e+26, -4.58, 20278.0]) # \AUTHOR: !\REF: WARNING # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION # ______________________________________________________________________________ # Reaction 705 reaction('C3H5-A + H <=> C3H4-A + H2', [1.232000e+03, 3.035, 2582.0]) # \AUTHOR: !\REF:KLIPPENSTEIN & HARDING 2007 # Reaction 706 reaction('C3H5-A + OH <=> C3H4-A + H2O', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. # Reaction 707 reaction('C3H5-A + CH3 <=> C3H4-A + CH4', [3.000000e+12, -0.32, -131.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 708 reaction('C3H5-A + C2H5 <=> C3H4-A + C2H6', [4.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 709 reaction('C3H5-A + C2H3 <=> C3H4-A + C2H4', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 710 reaction('C3H4-A + C3H4-A <=> C3H5-A + C3H3', [5.000000e+14, 0.0, 64746.7]) # \AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) # Reaction 711 reaction('C3H5-S + H <=> C3H4-A + H2', [3.333000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 712 reaction('C3H5-S + CH3 <=> C3H4-A + CH4', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 713 reaction('C3H5-S + H <=> C3H4-P + H2', [3.340000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 714 reaction('C3H5-S + CH3 <=> C3H4-P + CH4', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 715 reaction('C3H5-T + H <=> C3H4-P + H2', [3.340000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 716 reaction('C3H5-T + CH3 <=> C3H4-P + CH4', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB # ______________________________________________________________________________ # Reaction 717 pdep_arrhenius('C3H5-A + C3H5-A <=> C3H4-A + C3H6', [(1.0, 'atm'), 4.770000e+40, -9.3, 12470.0], [(4.0, 'atm'), 3.970000e+32, -6.8, 9180.0], [(10.0, 'atm'), 1.460000e+28, -5.5, 7410.0]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 718 reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 719 reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 720 reaction('C3H5-S + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 721 reaction('C3H5-T + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 722 reaction('C3H5-S + O <=> C2H4 + HCO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 723 reaction('C3H5-S + OH => C2H4 + HCO + H', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 724 reaction('C3H5-S + HO2 => C2H4 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 725 reaction('C3H5-T + O <=> CH3 + CH2CO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 726 reaction('C3H5-T + OH => CH3 + CH2CO + H', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 727 reaction('C3H5-T + HO2 => CH3 + CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O # ______________________________________________________________________________ # Reaction 728 reaction('C3H5-A + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. # ______________________________________________________________________________ # \REACTIONCLASS: \R+OH # ______________________________________________________________________________ # Reaction 729 pdep_arrhenius('C3H5-A + OH => C2H3CHO + H + H', [(0.1, 'atm'), 5.300000e+37, -6.71, 29306.0], [(1.0, 'atm'), 4.200000e+32, -5.16, 30126.0], [(10.0, 'atm'), 1.600000e+20, -1.56, 26330.0]) # \AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 # ______________________________________________________________________________ # Reaction 730 pdep_arrhenius('C3H5-A + O2 <=> C3H4-A + HO2', [(1.0, 'atm'), 4.990000e+15, -1.4, 22428.0], [(10.0, 'atm'), 2.180000e+21, -2.85, 30755.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 731 pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O', [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0], [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 732 pdep_arrhenius('C3H5-A + O2 <=> C2H3CHO + OH', [(1.0, 'atm'), 1.820000e+13, -0.41, 22859.0], [(10.0, 'atm'), 2.470000e+13, -0.45, 23017.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 733 reaction('C3H5-S + O2 <=> CH3CHO + HCO', [3.100000e+31, -5.944, 5748.4]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN # Reaction 734 reaction('C3H5-S + O2 <=> CH3CHCHO + O', [5.380000e+18, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN # Reaction 735 reaction('C3H5-S + O2 <=> C2H3CHO + OH', [2.700000e+19, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN # Reaction 736 reaction('C3H5-T + O2 <=> CH3COCH2 + O', [9.860000e+25, -3.751, 11255.4]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 737 reaction('C3H5-T + O2 <=> CH3CO + CH2O', [2.550000e+20, -2.608, 1565.7]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 738 reaction('C3H5-T + O2 <=> C3H4-A + HO2', [3.590000e+10, -0.27, -413.6]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2 # ______________________________________________________________________________ # Reaction 739 pdep_arrhenius('C3H5-A + HO2 <=> C3H5O + OH', [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 740 pdep_arrhenius('C3H5-A + HO2 <=> AC3H5OOH', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 1.440000e+32, -6.01, 6053.6]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 741 pdep_arrhenius('C3H5-A + HO2 <=> C2H3CHO + H2O', [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 742 pdep_arrhenius('AC3H5OOH <=> C2H3CHO + H2O', [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 743 pdep_arrhenius('AC3H5OOH <=> C3H5O + OH', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 744 pdep_arrhenius('C3H5O <=> C2H3 + CH2O', [(0.001, 'atm'), 7.260000e+06, 0.182, 17815.5], [(0.01, 'atm'), 6.970000e+16, -2.5, 20878.7], [(0.1, 'atm'), 6.640000e+23, -4.23, 23565.0], [(1.0, 'atm'), 1.070000e+26, -4.56, 24622.9], [(10.0, 'atm'), 6.500000e+29, -5.37, 26645.0], [(100.0, 'atm'), 4.630000e+31, -5.59, 28915.3], [(1000.0, 'atm'), 8.520000e+25, -3.61, 27863.4]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 745 pdep_arrhenius('C3H5O <=> CH2CHOCH2', [(0.001, 'atm'), 3.170000e+20, -4.15, 12121.3], [(0.01, 'atm'), 4.790000e+24, -5.03, 14606.1], [(0.1, 'atm'), 1.900000e+26, -5.16, 16124.4], [(1.0, 'atm'), 1.510000e+28, -5.4, 18165.4], [(10.0, 'atm'), 2.420000e+28, -5.17, 19691.2], [(100.0, 'atm'), 5.570000e+24, -3.86, 19395.2], [(1000.0, 'atm'), 1.350000e+18, -1.73, 17386.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 746 pdep_arrhenius('C3H5O <=> CH2CH2CHO', [(0.001, 'atm'), 5.250000e-49, 15.5, -15639.9], [(0.01, 'atm'), 1.460000e-88, 27.6, -35995.0], [(0.1, 'atm'), 4.440000e-22, 8.38, -3819.0], [(1.0, 'atm'), 6.230000e+12, -1.44, 10829.2], [(10.0, 'atm'), 3.480000e+42, -9.91, 25297.9], [(100.0, 'atm'), 1.880000e+38, -8.16, 25974.5], [(1000.0, 'atm'), 1.670000e+21, -2.74, 20337.7]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 747 pdep_arrhenius('C3H5O <=> C2H3CHO + H', [(0.001, 'atm'), 3.000000e+15, -2.31, 14667.9], [(0.01, 'atm'), 1.500000e+22, -3.96, 18283.0], [(0.1, 'atm'), 1.950000e+23, -3.99, 19143.3], [(1.0, 'atm'), 1.150000e+25, -4.24, 20311.2], [(10.0, 'atm'), 1.760000e+28, -4.89, 22765.2], [(100.0, 'atm'), 1.410000e+27, -4.28, 23770.6], [(1000.0, 'atm'), 2.570000e+20, -2.06, 22040.1]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 748 pdep_arrhenius('C3H5O <=> C2H4 + HCO', [(0.001, 'atm'), 6.620000e+16, -2.84, 13197.0], [(0.01, 'atm'), 1.260000e+20, -3.53, 15469.2], [(0.1, 'atm'), 2.130000e+21, -3.64, 16584.5], [(1.0, 'atm'), 1.070000e+24, -4.16, 18985.0], [(10.0, 'atm'), 8.420000e+25, -4.4, 22382.6], [(100.0, 'atm'), 1.860000e+21, -2.73, 23658.8], [(1000.0, 'atm'), 4.750000e+08, 1.14, 20922.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 749 pdep_arrhenius('CH2CHOCH2 <=> C2H3 + CH2O', [(0.001, 'atm'), 3.300000e+09, -0.638, 19747.8], [(0.01, 'atm'), 3.360000e+21, -3.9, 23945.2], [(0.1, 'atm'), 2.910000e+29, -5.9, 27249.7], [(1.0, 'atm'), 1.830000e+34, -6.94, 30690.4], [(10.0, 'atm'), 9.720000e+33, -6.5, 33002.5], [(100.0, 'atm'), 2.680000e+27, -4.26, 33305.6], [(1000.0, 'atm'), 8.810000e+14, -0.326, 31553.1]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 750 pdep_arrhenius('CH2CHOCH2 <=> CH2CH2CHO', [(0.001, 'atm'), 8.010000e-92, 27.8, -37321.2], [(0.01, 'atm'), 7.780000e-11, 3.7, -2766.9], [(0.1, 'atm'), 5.110000e+15, -2.76, 15937.6], [(1.0, 'atm'), 4.480000e+25, -5.2, 21532.2], [(10.0, 'atm'), 3.970000e+34, -7.41, 28116.9], [(100.0, 'atm'), 5.620000e+22, -3.56, 25806.7], [(1000.0, 'atm'), 2.510000e+20, -2.63, 29288.4]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 751 pdep_arrhenius('CH2CHOCH2 <=> C2H3CHO + H', [(0.001, 'atm'), 4.930000e+24, -5.05, 20108.4], [(0.01, 'atm'), 2.140000e+28, -5.8, 22219.4], [(0.1, 'atm'), 1.930000e+32, -6.64, 25108.2], [(1.0, 'atm'), 8.600000e+34, -7.11, 28209.1], [(10.0, 'atm'), 2.170000e+34, -6.64, 30647.6], [(100.0, 'atm'), 4.170000e+28, -4.71, 31231.9], [(1000.0, 'atm'), 3.980000e+18, -1.62, 30129.8]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 752 pdep_arrhenius('CH2CHOCH2 <=> C2H4 + HCO', [(0.001, 'atm'), 8.230000e+26, -5.84, 19356.9], [(0.01, 'atm'), 1.320000e+29, -6.21, 21293.6], [(0.1, 'atm'), 3.470000e+32, -6.96, 24197.3], [(1.0, 'atm'), 1.440000e+36, -7.76, 28007.8], [(10.0, 'atm'), 9.720000e+37, -8.02, 32394.6], [(100.0, 'atm'), 2.430000e+31, -5.81, 34295.8], [(1000.0, 'atm'), 3.730000e+14, -0.726, 32008.3]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 753 pdep_arrhenius('CH2CH2CHO <=> C2H3 + CH2O', [(0.001, 'atm'), 6.890000e-69, 21.5, 2638.0], [(0.01, 'atm'), 5.340000e-33, 11.1, 16749.1], [(0.1, 'atm'), 6.110000e+26, -6.01, 44116.7], [(1.0, 'atm'), 8.040000e+35, -8.31, 46919.7], [(10.0, 'atm'), 5.520000e+40, -9.19, 50508.7], [(100.0, 'atm'), 5.850000e+35, -7.18, 52038.4], [(1000.0, 'atm'), 1.930000e+19, -1.94, 48440.0]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 754 pdep_arrhenius('CH2CH2CHO <=> C2H3CHO + H', [(0.001, 'atm'), 1.610000e+10, -1.24, 32371.3], [(0.01, 'atm'), 5.840000e+15, -2.61, 32878.4], [(0.1, 'atm'), 3.640000e+23, -4.6, 34275.3], [(1.0, 'atm'), 7.580000e+31, -6.63, 37895.4], [(10.0, 'atm'), 2.860000e+32, -6.3, 39990.7], [(100.0, 'atm'), 1.570000e+23, -3.14, 38011.7], [(1000.0, 'atm'), 4.520000e+12, 0.214, 34570.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 755 pdep_arrhenius('CH2CH2CHO <=> C2H4 + HCO', [(0.001, 'atm'), 2.900000e+32, -7.24, 25687.5], [(0.01, 'atm'), 5.300000e+33, -7.28, 27100.6], [(0.1, 'atm'), 2.000000e+35, -7.41, 29027.3], [(1.0, 'atm'), 1.010000e+34, -6.7, 30018.1], [(10.0, 'atm'), 9.760000e+27, -4.63, 28923.9], [(100.0, 'atm'), 2.110000e+19, -1.85, 26239.8], [(1000.0, 'atm'), 1.590000e+13, 0.063, 24086.3]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 756 pdep_arrhenius('C2H3 + CH2O <=> C2H3CHO + H', [(0.001, 'atm'), 2.600000e+04, 2.26, 1510.3], [(0.01, 'atm'), 5.130000e+04, 2.17, 1675.5], [(0.1, 'atm'), 3.990000e+05, 1.91, 2218.3], [(1.0, 'atm'), 1.750000e+07, 1.45, 3428.0], [(10.0, 'atm'), 1.350000e+09, 0.933, 5173.0], [(100.0, 'atm'), 2.240000e+11, 0.357, 8001.3], [(1000.0, 'atm'), 6.010000e+05, 2.09, 7895.6]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # Reaction 757 pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO', [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 \COMMENT: # ______________________________________________________________________________ # \REACTIONCLASS: \R+CH3O2 # ______________________________________________________________________________ # Reaction 758 pdep_arrhenius('C3H5-A + CH3O2 <=> C3H5O + CH3O', [(0.01, 'atm'), 3.330000e+12, -0.158, -1417.0], [(0.1, 'atm'), 1.660000e+14, -0.642, -349.1], [(1.0, 'atm'), 2.595000e+17, -1.52, 2379.2], [(10.0, 'atm'), 9.780000e+14, -0.684, 3615.3], [(100.0, 'atm'), 5.470000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 # Reaction 759 pdep_arrhenius('C3H5-A + CH3O2 <=> AC4H7OOH', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 3.400000e+29, -5.28, 4539.8]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 # Reaction 760 pdep_arrhenius('AC4H7OOH <=> C3H5O + CH3O', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 2.560000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH # ______________________________________________________________________________ # Reaction 761 pdep_arrhenius('C3H6 + OH <=> C3H5OH + H', [(0.0013, 'atm'), 2.670000e+13, 0.05, 10611.0], [(0.01, 'atm'), 2.750000e+13, 0.05, 10623.0], [(0.013, 'atm'), 2.870000e+13, 0.04, 10634.0], [(0.025, 'atm'), 1.590000e+14, -0.16, 11125.0], [(0.1, 'atm'), 3.100000e+14, -0.22, 11407.0], [(0.1315, 'atm'), 3.780000e+14, -0.24, 11458.0], [(1.0, 'atm'), 9.150000e+07, 1.42, 10087.0], [(10.0, 'atm'), 3.660000e+05, 2.14, 10410.0], [(100.0, 'atm'), 8.190000e+02, 2.84, 10481.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 762 pdep_arrhenius('C3H6 + OH <=> C2H3OH + CH3', [(0.0013, 'atm'), 1.290000e+06, 1.65, 1233.0], [(0.01, 'atm'), 1.820000e+04, 2.1, 1162.0], [(0.013, 'atm'), 2.040000e+03, 2.48, 1128.0], [(0.025, 'atm'), 2.880000e+02, 2.8, 1152.0], [(0.1, 'atm'), 1.400000e+01, 3.21, 1208.0], [(0.1315, 'atm'), 7.710000e+00, 3.29, 1216.0], [(1.0, 'atm'), 1.130000e+04, 2.5, 3238.0], [(10.0, 'atm'), 2.410000e+19, -1.74, 13107.0], [(100.0, 'atm'), 3.300000e-01, 3.7, 3665.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 763 pdep_arrhenius('C3H6 + OH <=> IC3H5OH + H', [(0.0013, 'atm'), 2.870000e+00, 2.92, 625.0], [(0.01, 'atm'), 4.840000e-01, 2.98, 704.0], [(0.013, 'atm'), 3.130000e-01, 3.04, 721.0], [(0.025, 'atm'), 9.330000e-03, 3.62, 677.0], [(0.1, 'atm'), 4.640000e-05, 4.48, 687.0], [(0.1315, 'atm'), 2.710000e-05, 4.56, 707.0], [(1.0, 'atm'), 7.650000e-07, 5.05, 874.0], [(10.0, 'atm'), 2.640000e+15, -0.8, 12728.0], [(100.0, 'atm'), 4.870000e-04, 4.32, 4020.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 764 pdep_arrhenius('C3H6 + OH <=> SC3H5OH + H', [(0.0013, 'atm'), 3.470000e+06, 1.53, 4288.0], [(0.01, 'atm'), 1.080000e+07, 1.34, 4576.0], [(0.013, 'atm'), 9.760000e+06, 1.33, 4589.0], [(0.025, 'atm'), 5.140000e+06, 1.36, 4594.0], [(0.1, 'atm'), 3.130000e+05, 1.69, 4603.0], [(0.1315, 'atm'), 1.390000e+05, 1.8, 4603.0], [(1.0, 'atm'), 1.030000e+02, 2.83, 4530.0], [(10.0, 'atm'), 3.400000e-02, 3.89, 4390.0], [(100.0, 'atm'), 4.460000e-06, 5.03, 4132.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 765 pdep_arrhenius('C3H6 + OH <=> CH3CHO + CH3', [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], [(0.1, 'atm'), 7.830000e-01, 3.1, -919.0], [(0.1315, 'atm'), 3.070000e-01, 3.22, -946.0], [(1.0, 'atm'), 3.160000e-04, 4.05, -1144.0], [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 766 pdep_arrhenius('C3H6 + OH <=> C3H6OH1-2', [(0.0013, 'atm'), 2.300000e+78, -20.7, 32402.0], [(0.01, 'atm'), 2.740000e+77, -20.0, 33874.0], [(0.013, 'atm'), 1.070000e+76, -19.58, 32874.0], [(0.025, 'atm'), 3.680000e+73, -18.79, 31361.0], [(0.1, 'atm'), 1.040000e+68, -17.01, 27909.0], [(0.1315, 'atm'), 7.230000e+66, -16.64, 27162.0], [(1.0, 'atm'), 1.950000e+59, -14.17, 23079.0], [(10.0, 'atm'), 7.580000e+53, -12.23, 22976.0], [(100.0, 'atm'), 1.430000e+48, -10.23, 23772.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 767 pdep_arrhenius('C3H6 + OH <=> C3H6OH1-2', [(0.0013, 'atm'), 6.410000e+59, -15.84, 11594.0], [(0.01, 'atm'), 7.280000e+59, -15.51, 12898.0], [(0.013, 'atm'), 2.790000e+59, -15.34, 12913.0], [(0.025, 'atm'), 2.650000e+58, -14.93, 12936.0], [(0.1, 'atm'), 1.350000e+56, -14.04, 12945.0], [(0.1315, 'atm'), 3.980000e+55, -13.85, 12887.0], [(1.0, 'atm'), 1.550000e+50, -12.04, 11493.0], [(10.0, 'atm'), 6.410000e+41, -9.35, 8921.0], [(100.0, 'atm'), 2.300000e+32, -6.31, 6088.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 768 pdep_arrhenius('C3H6 + OH <=> C3H6OH2-1', [(0.0013, 'atm'), 2.140000e+59, -15.84, 11594.0], [(0.01, 'atm'), 2.430000e+59, -15.51, 12898.0], [(0.013, 'atm'), 9.300000e+58, -15.34, 12913.0], [(0.025, 'atm'), 8.830000e+57, -14.93, 12936.0], [(0.1, 'atm'), 4.500000e+55, -14.04, 12945.0], [(0.1315, 'atm'), 1.330000e+55, -13.85, 12887.0], [(1.0, 'atm'), 5.180000e+49, -12.04, 11493.0], [(10.0, 'atm'), 2.140000e+41, -9.35, 8921.0], [(100.0, 'atm'), 7.650000e+31, -6.31, 6088.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # Reaction 769 pdep_arrhenius('C3H6 + OH <=> C3H6OH2-1', [(0.0013, 'atm'), 7.680000e+77, -20.7, 32402.0], [(0.01, 'atm'), 9.130000e+76, -20.0, 33874.0], [(0.013, 'atm'), 3.550000e+75, -19.58, 32874.0], [(0.025, 'atm'), 1.230000e+73, -18.79, 31361.0], [(0.1, 'atm'), 3.450000e+67, -17.01, 27909.0], [(0.1315, 'atm'), 2.410000e+66, -16.64, 27162.0], [(1.0, 'atm'), 6.500000e+58, -14.17, 23079.0], [(10.0, 'atm'), 2.530000e+53, -12.23, 22976.0], [(100.0, 'atm'), 4.780000e+47, -10.23, 23772.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040C11053 # ============================================================================== # \SUBSPECIES: \C3H5OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 770 reaction('CH2CCH2OH + H <=> C3H5OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 771 reaction('C3H5OH + H <=> CH2CCH2OH + H2', [3.900000e+05, 2.5, 5821.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 772 reaction('C3H5OH + O2 <=> CH2CCH2OH + HO2', [4.000000e+13, 0.0, 60690.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 773 reaction('C3H5OH + OH <=> CH2CCH2OH + H2O', [5.060000e+12, 0.0, 5960.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 774 reaction('C3H5OH + CH3 <=> CH2CCH2OH + CH4', [2.400000e+11, 0.0, 8030.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 775 reaction('CH2CCH2OH + H2O2 <=> C3H5OH + HO2', [3.010000e+09, 0.0, 2583.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 776 reaction('CH2CCH2OH <=> C2H2 + CH2OH', [2.163000e+40, -8.31, 45110.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 777 reaction('CH2CCH2OH <=> CH2O + C2H3', [9.240000e+10, 0.87, 30460.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP # Reaction 778 reaction('CH2CCH2OH <=> C2H3CHO + H', [1.110000e+11, 0.48, 36770.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP # Reaction 779 reaction('CH2CCH2OH <=> HCO + C2H4', [9.240000e+10, 0.87, 30460.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 780 reaction('CH2CCH2OH + O2 => CH2OH + CO + CH2O', [4.335000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 781 reaction('C3H5O + O2 <=> C2H3CHO + HO2', [1.000000e+12, 0.0, 6000.0]) # \AUTHOR: !\REF:ACETALDEHYDE ANALOG # ============================================================================== # \ENDSUBSPECIES: \C3H5OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 782 reaction('CH3COCH3 + H <=> C3H6OH2-1', [8.000000e+12, 0.0, 9500.0]) # \AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 # Reaction 783 reaction('IC3H5OH + H <=> C3H6OH2-1', [6.250000e+11, 0.51, 4020.0]) # \AUTHOR: !\REF:BASED ON IC4H8+H<=>IC4H9 # Reaction 784 reaction('C2H5CHO + H <=> C3H6OH1-2', [8.000000e+12, 0.0, 9500.0]) # \AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 # Reaction 785 reaction('C3H5-T + OH <=> IC3H5OH', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:REVERSE BY ANALOGY HCO+OH -->PRODUCTS # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 786 reaction('C3H6OH2-1 + O2 <=> CH3COCH3 + HO2', [1.500000e+12, 0.0, 5000.0]) # \AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 # Reaction 787 reaction('C3H6OH1-2 + O2 <=> C2H5CHO + HO2', [1.500000e+12, 0.0, 5000.0]) # \AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 # ______________________________________________________________________________- # Reaction 788 reaction('C3H6OH1-2 + O2 <=> HOC3H6O2', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. # Reaction 789 reaction('C3H6OH2-1 + O2 <=> HOC3H6O2', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. # Reaction 790 reaction('HOC3H6O2 => CH3CHO + CH2O + OH', [1.250000e+10, 0.0, 18900.0]) # \AUTHOR: !\ # ============================================================================== # \SUBSPECIES: \SC3H5OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 791 reaction('SC3H5OH <=> C2H5CHO', [8.590000e+11, 0.318, 55900.0]) # \AUTHOR: !\REF:SARATHY ET AL. CNF2012 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 792 reaction('SC3H5OH + O2 => C2H3CHO + H + HO2', [3.000000e+13, 0.0, 39100.0]) # \AUTHOR: !\REF:BILL SEPT 2013 AND SAUDI ARAMCO MECH 1.3 (NO REFERENCE) # Reaction 793 reaction('SC3H5OH + OH => C2H3CHO + H + H2O', [3.100000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: TSANG 1991 # Reaction 794 reaction('SC3H5OH + H => C2H3CHO + H + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: TSANG 1991 # Reaction 795 reaction('SC3H5OH + O => C2H3CHO + H + OH', [1.750000e+12, 0.7, 5884.0]) # \AUTHOR: !\REF: TSANG 1991 # Reaction 796 reaction('SC3H5OH + HO2 => C2H3CHO + H + H2O2', [9.600000e+03, 2.6, 13900.0]) # \AUTHOR: !\REF: TSANG 1991 # Reaction 797 reaction('SC3H5OH + CH3 => C2H3CHO + H + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: TSANG 1991 # Reaction 798 reaction('SC3H5OH + CH3O2 => C2H3CHO + H + CH3O2H', [9.600000e+03, 2.6, 13900.0]) # \AUTHOR: !\REF: USE HO2 ABSTRACTION RATE CONSTANT # Reaction 799 reaction('SC3H5OH + CH3O => C2H3CHO + H + CH3OH', [8.300000e+10, 0.0, 2600.0]) # \AUTHOR: !\REF: LITERATURE SOURCE UNKNOWN # Reaction 800 reaction('SC3H5OH + HO2 <=> C2H5CHO + HO2', [1.490000e+05, 1.67, 6810.0]) # \AUTHOR: !\REF: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 25C29. # Reaction 801 reaction('SC3H5OH + HOCHO <=> C2H5CHO + HOCHO', [2.810000e-02, 3.286, -4509.0]) # \AUTHOR: !\REF: DASILVA, ANGEW. CHEM. 122 (2010) 7685C7687 # ============================================================================== # \ENDSUBSPECIES: \SC3H5OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # Reaction 802 reaction('C3H5-A + C2H2 <=> CVCCVCCJ', [1.000000e+12, 0.0, 6883.4]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 803 reaction('C3H5-A + C2H3 => C5H6 + H + H', [1.600000e+35, -14.0, 61137.7]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ------------------------------------------------------------------------------ # \ENDSUBMECH: C3H6 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C3H4-A\C3H4-P # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 804 reaction('C2H + CH3 <=> C3H4-P', [8.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 805 pdep_arrhenius('C3H4-A <=> C3H4-P', [(1.0, 'atm'), 7.762000e+39, -7.8, 78446.0], [(10.0, 'atm'), 4.786000e+48, -10.0, 88685.0]) # \AUTHOR: !\REF: # Reaction 806 pdep_arrhenius('CC3H4 <=> C3H4-P', [(0.0395, 'atm'), 2.512000e+50, -11.82, 50914.0], [(1.0, 'atm'), 1.230000e+37, -7.51, 45551.0], [(10.0, 'atm'), 1.660000e+37, -7.24, 48013.0]) # \AUTHOR: !\REF: # Reaction 807 pdep_arrhenius('CC3H4 <=> C3H4-A', [(0.0395, 'atm'), 9.772000e+43, -9.97, 56007.0], [(1.0, 'atm'), 2.512000e+26, -4.56, 43922.0], [(10.0, 'atm'), 5.012000e+35, -6.87, 51298.0]) # \AUTHOR: !\REF: # Reaction 808 pdep_arrhenius('C3H4-P <=> C3H3 + H', [(1.0, 'atm'), 6.480000e+30, -4.655, 93925.2], [(10.0, 'atm'), 1.210000e+25, -2.787, 92376.1]) # \AUTHOR: !\REF: # Reaction 809 pdep_arrhenius('C3H4-A <=> C3H3 + H', [(1.0, 'atm'), 1.320000e+31, -4.749, 92079.5], [(10.0, 'atm'), 3.650000e+25, -2.95, 90624.9]) # \AUTHOR: !\REF: # Reaction 810 pdep_arrhenius('C3H3 + H <=> CC3H4', [(0.0395, 'atm'), 8.913000e+112, -28.26, 83611.0], [(1.0, 'atm'), 1.072000e+21, -2.95, 2687.0], [(10.0, 'atm'), 3.236000e+18, -2.05, 2053.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ______________________________________________________________________________ # Reaction 811 reaction('C3H4-P + C3H3 <=> C3H4-A + C3H3', [6.140000e+06, 1.74, 10450.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION A \N \EA # ______________________________________________________________________________ # Reaction 812 reaction('C3H4-P + O2 <=> C3H3 + HO2', [3.000000e+13, 0.0, 42630.0]) # \AUTHOR: !\REF: # Reaction 813 reaction('C3H4-P + O <=> C3H3 + OH', [7.650000e+08, 1.5, 8600.0]) # \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST # Reaction 814 reaction('C3H4-P + H <=> C3H3 + H2', [3.572000e+04, 2.825, 4821.0]) # \AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S # Reaction 815 reaction('C3H4-P + OH <=> C3H3 + H2O', [4.940000e+06, 2.027, 1059.6]) # \AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S # Reaction 816 reaction('C3H4-P + HO2 <=> C3H3 + H2O2', [9.550000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 817 reaction('C3H4-P + CH3 <=> C3H3 + CH4', [1.800000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 818 reaction('C3H4-P + CH3O2 <=> C3H3 + CH3O2H', [9.550000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 819 reaction('C3H4-P + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 820 reaction('C3H4-P + C2H3 <=> C3H3 + C2H4', [1.000000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 821 reaction('C3H4-P + C3H5-A <=> C3H3 + C3H6', [3.000000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 822 reaction('C3H4-A + H <=> C3H3 + H2', [6.625000e+03, 3.095, 5522.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP # Reaction 823 reaction('C3H4-A + O2 <=> C3H3 + HO2', [4.000000e+13, 0.0, 41320.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP # Reaction 824 reaction('C3H4-A + OH <=> C3H3 + H2O', [1.482000e+05, 2.492, 1807.2]) # \AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S # Reaction 825 reaction('C3H4-A + CH3 <=> C3H3 + CH4', [1.300000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 826 reaction('C3H4-A + HO2 <=> C3H3 + H2O2', [3.580000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 827 reaction('C3H4-A + CH3O2 <=> C3H3 + CH3O2H', [7.161000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 828 reaction('C3H4-A + C3H5-A <=> C3H3 + C3H6', [2.000000e+11, 0.0, 7700.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 829 pdep_arrhenius('C3H4-A + H <=> C3H4-P + H', [(0.001, 'atm'), 8.490000e+10, 0.89, 2503.0], [(0.039, 'atm'), 1.480000e+13, 0.26, 4103.0], [(1.0, 'atm'), 2.480000e+15, -0.33, 6436.0], [(10.0, 'atm'), 2.350000e+25, -3.23, 13165.0], [(100.0, 'atm'), 1.020000e+24, -2.67, 15552.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 830 pdep_arrhenius('C3H4-A + H <=> C3H4-P + H', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], [(10.0, 'atm'), 1.790000e+07, 1.98, 4521.0], [(100.0, 'atm'), 4.630000e+04, 2.62, 4466.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 831 pdep_arrhenius('C3H4-A + H <=> C3H5-A', [(0.001, 'atm'), 2.210000e+61, -15.25, 20076.0], [(0.039, 'atm'), 1.240000e+52, -12.02, 17839.0], [(1.0, 'atm'), 4.670000e+51, -11.45, 21340.0], [(10.0, 'atm'), 3.750000e+48, -10.27, 22511.0], [(100.0, 'atm'), 4.230000e+43, -8.61, 22522.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 832 pdep_arrhenius('C3H4-A + H <=> C3H5-A', [(0.001, 'atm'), 2.800000e+38, -8.67, 8035.0], [(0.039, 'atm'), 9.330000e+36, -8.19, 7462.0], [(1.0, 'atm'), 3.320000e+30, -5.78, 6913.0], [(10.0, 'atm'), 2.290000e+26, -4.32, 6163.0], [(100.0, 'atm'), 4.380000e+21, -2.71, 5187.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 833 pdep_arrhenius('C3H4-A + H <=> C3H5-S', [(0.1, 'atm'), 1.100000e+30, -6.52, 15200.0], [(1.0, 'atm'), 5.400000e+29, -6.09, 16300.0], [(10.0, 'atm'), 2.600000e+31, -6.23, 18700.0], [(100.0, 'atm'), 3.200000e+31, -5.88, 21500.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 834 pdep_arrhenius('C3H4-A + H <=> C3H5-T', [(0.001, 'atm'), 6.440000e+102, -27.51, 51768.0], [(0.039, 'atm'), 1.550000e+53, -13.1, 14472.0], [(1.0, 'atm'), 1.900000e+53, -12.59, 16726.0], [(10.0, 'atm'), 7.950000e+51, -11.82, 18286.0], [(100.0, 'atm'), 4.210000e+52, -11.64, 22262.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 835 pdep_arrhenius('C3H4-A + H <=> C3H5-T', [(0.001, 'atm'), 1.100000e+54, -14.29, 10809.0], [(0.039, 'atm'), 9.880000e+44, -11.21, 8212.0], [(1.0, 'atm'), 2.810000e+40, -9.42, 7850.0], [(10.0, 'atm'), 2.600000e+35, -7.57, 7147.0], [(100.0, 'atm'), 9.880000e+29, -5.53, 6581.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 836 pdep_arrhenius('C3H4-A + H <=> CH3 + C2H2', [(0.001, 'atm'), 1.230000e+08, 1.53, 4737.0], [(0.039, 'atm'), 2.720000e+09, 1.2, 6834.0], [(1.0, 'atm'), 1.260000e+20, -1.83, 15003.0], [(10.0, 'atm'), 1.680000e+16, -0.6, 14754.0], [(100.0, 'atm'), 1.370000e+17, -0.79, 17603.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 837 pdep_arrhenius('C3H4-A + H <=> CH3 + C2H2', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.230000e+04, 2.68, 6335.0], [(10.0, 'atm'), 3.310000e+08, 1.14, 8886.0], [(100.0, 'atm'), 1.280000e+06, 1.71, 9774.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 838 pdep_arrhenius('C3H4-P + H <=> C3H5-T', [(0.001, 'atm'), 8.850000e+51, -13.04, 12325.0], [(0.039, 'atm'), 3.170000e+52, -12.69, 14226.0], [(1.0, 'atm'), 2.870000e+53, -12.51, 16853.0], [(10.0, 'atm'), 9.510000e+51, -11.74, 18331.0], [(100.0, 'atm'), 4.510000e+52, -11.58, 22207.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 839 pdep_arrhenius('C3H4-P + H <=> C3H5-T', [(0.001, 'atm'), 1.970000e+46, -11.91, 7456.0], [(0.039, 'atm'), 2.590000e+45, -11.23, 8046.0], [(1.0, 'atm'), 6.930000e+39, -9.11, 7458.0], [(10.0, 'atm'), 6.800000e+34, -7.29, 6722.0], [(100.0, 'atm'), 5.650000e+29, -5.39, 6150.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 840 pdep_arrhenius('C3H4-P + H <=> C3H5-S', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 3.380000e+49, -12.75, 14072.0], [(1.0, 'atm'), 1.370000e+51, -12.55, 15428.0], [(10.0, 'atm'), 3.880000e+50, -11.9, 16915.0], [(100.0, 'atm'), 2.170000e+49, -11.1, 18746.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 841 pdep_arrhenius('C3H4-P + H <=> C3H5-S', [(0.001, 'atm'), 1.490000e+38, -10.11, 7458.0], [(0.039, 'atm'), 2.980000e+43, -11.43, 8736.0], [(1.0, 'atm'), 5.750000e+39, -9.51, 8772.0], [(10.0, 'atm'), 4.330000e+40, -9.6, 9401.0], [(100.0, 'atm'), 3.440000e+34, -7.36, 8558.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 842 pdep_arrhenius('C3H4-P + H <=> CH3 + C2H2', [(0.001, 'atm'), 2.440000e+10, 1.04, 3980.0], [(0.039, 'atm'), 3.890000e+10, 0.989, 4114.0], [(1.0, 'atm'), 3.460000e+12, 0.442, 5463.0], [(10.0, 'atm'), 1.720000e+14, -0.01, 7134.0], [(100.0, 'atm'), 1.900000e+15, -0.29, 8306.0]) # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 843 pdep_arrhenius('C3H4-P + H <=> C3H5-A', [(0.1, 'atm'), 1.100000e+60, -14.56, 28100.0], [(1.0, 'atm'), 4.910000e+60, -14.37, 31644.0], [(2.0, 'atm'), 3.040000e+60, -14.19, 32642.0], [(5.0, 'atm'), 9.020000e+59, -13.89, 33953.0], [(10.0, 'atm'), 2.200000e+59, -13.61, 34900.0], [(100.0, 'atm'), 1.600000e+55, -12.07, 37500.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 844 pdep_arrhenius('C3H5-A <=> C3H5-T', [(0.1, 'atm'), 3.900000e+59, -15.42, 75400.0], [(1.0, 'atm'), 7.060000e+56, -14.08, 75868.0], [(2.0, 'atm'), 4.800000e+55, -13.59, 75949.0], [(5.0, 'atm'), 4.860000e+53, -12.81, 75883.0], [(10.0, 'atm'), 6.400000e+51, -12.12, 75700.0], [(100.0, 'atm'), 2.800000e+43, -9.27, 74000.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 845 pdep_arrhenius('C3H5-A <=> C3H5-S', [(0.1, 'atm'), 1.300000e+55, -14.53, 73800.0], [(1.0, 'atm'), 5.000000e+51, -13.02, 73300.0], [(10.0, 'atm'), 9.700000e+48, -11.73, 73700.0], [(100.0, 'atm'), 4.860000e+44, -9.84, 73400.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 846 pdep_arrhenius('C2H2 + CH3 <=> C3H5-T', [(0.1, 'atm'), 6.800000e+20, -4.16, 18000.0], [(1.0, 'atm'), 4.990000e+22, -4.39, 18850.0], [(2.0, 'atm'), 6.000000e+23, -4.6, 19571.0], [(5.0, 'atm'), 7.310000e+25, -5.06, 21150.0], [(10.0, 'atm'), 9.300000e+27, -5.55, 22900.0], [(100.0, 'atm'), 3.800000e+36, -7.58, 31300.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 847 pdep_arrhenius('C3H5-T <=> C3H5-S', [(0.1, 'atm'), 1.600000e+44, -12.16, 52200.0], [(1.0, 'atm'), 1.500000e+48, -12.71, 53900.0], [(10.0, 'atm'), 5.100000e+52, -13.37, 57200.0], [(100.0, 'atm'), 5.800000e+51, -12.43, 59200.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 848 pdep_arrhenius('C2H2 + CH3 <=> C3H5-A', [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0], [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0], [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0], [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0], [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0], [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 849 pdep_arrhenius('CH3 + C2H2 <=> C3H5-S', [(0.001, 'atm'), 1.780000e+42, -10.4, 13647.0], [(0.039, 'atm'), 1.520000e+44, -10.73, 15256.0], [(1.0, 'atm'), 1.190000e+44, -10.19, 18728.0], [(10.0, 'atm'), 6.020000e+43, -9.74, 20561.0], [(100.0, 'atm'), 1.420000e+42, -8.91, 22235.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # Reaction 850 pdep_arrhenius('CH3 + C2H2 <=> C3H5-S', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 8.490000e+35, -8.43, 12356.0], [(10.0, 'atm'), 3.040000e+32, -7.01, 12357.0], [(100.0, 'atm'), 1.690000e+27, -5.07, 11690.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429C9438 # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 851 reaction('C3H4-P + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 852 reaction('C3H4-P + O <=> C2H4 + CO', [1.000000e+13, 0.0, 2250.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 853 reaction('C3H4-P + O <=> C2H3 + HCO', [3.200000e+12, 0.0, 2010.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 854 reaction('C3H4-A + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 855 reaction('C3H4-A + O <=> C2H2 + CH2O', [3.000000e-03, 4.61, -4243.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 856 reaction('C3H4-A + OH <=> CH2CCH2OH', [1.110000e+12, 0.0, -304.0]) # \AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B # Reaction 857 reaction('C3H4-A + OH <=> SC3H4OH', [2.220000e+12, 0.0, -304.0]) # \AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B # Reaction 858 reaction('SC3H4OH <=> CH2CO + CH3', [9.240000e+10, 0.87, 30460.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP # Reaction 859 reaction('C3H4-P + OH <=> PC3H4OH-2', [3.930000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 # Reaction 860 reaction('C3H4-P + OH <=> SC3H4OH', [2.360000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 # Reaction 861 reaction('PC3H4OH-2 <=> CH3CHCHO', [3.560000e+10, 0.88, 23238.0]) # \AUTHOR: !\REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 # Reaction 862 pdep_arrhenius('CH3CHCHO <=> C2H3CHO + H', [(0.01, 'atm'), 1.740000e+50, -11.73, 52870.0], [(0.1, 'atm'), 1.130000e+47, -10.57, 50479.0], [(1.0, 'atm'), 2.940000e+43, -9.29, 48810.0], [(2.5, 'atm'), 1.160000e+42, -8.78, 48382.0], [(5.0, 'atm'), 9.480000e+40, -8.4, 48095.0], [(10.0, 'atm'), 7.190000e+39, -8.01, 47818.0], [(25.0, 'atm'), 2.130000e+38, -7.49, 47438.0], [(50.0, 'atm'), 1.420000e+37, -7.09, 47128.0]) # IC3H7<=>C3H6+H 1.0 1.0 1.0 # FIT FROM: 700-2250 K ERROR IN FIT: 11% # FIT FROM: 700-2250 K ERROR IN FIT: 10% # FIT FROM: 700-2250 K ERROR IN FIT: 8% # FIT FROM: 700-2250 K ERROR IN FIT: 7% # FIT FROM: 700-2250 K ERROR IN FIT: 6% # FIT FROM: 700-2250 K ERROR IN FIT: 5% # FIT FROM: 700-2250 K ERROR IN FIT: 5% # FIT FROM: 700-2250 K ERROR IN FIT: 4% # Reaction 863 reaction('CH3CHCHO <=> CH3CHCO + H', [8.328000e+12, -0.02, 32410.0]) # \AUTHOR: !\REF: PELUCCHI ECM 2013 # \MISC # Reaction 864 reaction('CH3CHCHO + H2 <=> C2H5CHO + H', [2.160000e+05, 2.38, 18990.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 865 reaction('C3H4-P + HO2 => C2H4 + CO + OH', [3.000000e+12, 0.0, 19000.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 866 reaction('C3H4-A + HO2 => C2H4 + CO + OH', [1.000000e+11, 0.0, 14000.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 867 reaction('C3H4-A + HO2 => CH2CO + CH2 + OH', [4.000000e+12, 0.0, 19000.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA # ______________________________________________________________________________ # Reaction 868 reaction('C3H4-A + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ============================================================================== # \SUBSPECIES: \C3H3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 869 reaction('C3H3 + O <=> CH2O + C2H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 870 reaction('C3H3 + HO2 => OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 871 reaction('C3H3 + HCO <=> C3H4-A + CO', [2.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 872 reaction('C3H3 + HCO <=> C3H4-P + CO', [2.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 873 reaction('C2H5 + C2H <=> C3H3 + CH3', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) # Reaction 874 reaction('C3H3 + O2 <=> CH2CO + HCO', [1.700000e+05, 1.7, 1500.0]) # \AUTHOR: !\REF: # Reaction 875 reaction('C3H3 + CH <=> C4H3-N + H', [7.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: JAM # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 876 pdep_arrhenius('C3H3 + HO2 <=> C3H3O + OH', [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 # Reaction 877 pdep_arrhenius('C3H3 + HO2 <=> C3H3O2H', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 4.730000e+25, -4.13, 2923.8]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 # Reaction 878 pdep_arrhenius('C3H3 + HO2 <=> C2HCHO + H2O', [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 # Reaction 879 pdep_arrhenius('C3H3O2H <=> C2HCHO + H2O', [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 3325C3346 # Reaction 880 pdep_arrhenius('C2H + CH2O <=> C3H3O', [(0.001, 'atm'), 5.925000e-04, 2.609, -4297.3], [(0.01, 'atm'), 5.688000e+06, -0.073, -1234.1], [(0.1, 'atm'), 5.390000e+13, -1.803, 1452.2], [(1.0, 'atm'), 8.733000e+15, -2.074, 2510.1], [(10.0, 'atm'), 5.305000e+19, -2.943, 4532.2], [(100.0, 'atm'), 3.779000e+21, -3.163, 6802.5]) # \C2HCHO # Reaction 881 reaction('C2HCHO <=> C2H2 + CO', [2.510000e+14, 0.0, 68000.0]) # \AUTHOR: !\REF: # Reaction 882 reaction('C2H + HCO <=> C2HCHO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB\H \A \N \EA # ______________________________________________________________________________ # Reaction 883 reaction('C3H3 + H <=> C3H2 + H2', [2.140000e+05, 2.52, 7453.0]) # \AUTHOR: !\REF: # Reaction 884 pdep_arrhenius('C3H3 + H <=> C3H2(S) + H2', [(0.0395, 'atm'), 2.951000e+09, 1.28, 13474.0], [(1.0, 'atm'), 1.097000e+10, 1.13, 13929.0], [(10.0, 'atm'), 3.311000e+13, 0.195, 17579.0]) # \AUTHOR: !\REF: # Reaction 885 pdep_arrhenius('C3H3 + H <=> H2CCC(S) + H2', [(0.0395, 'atm'), 2.692000e+09, 1.05, 5371.0], [(1.0, 'atm'), 2.884000e+13, -0.03, 9448.0], [(10.0, 'atm'), 1.000000e+18, -1.23, 15111.0]) # \AUTHOR: !\REF: # Reaction 886 pdep_arrhenius('C3H3 + H <=> C3H2C + H2', [(0.0395, 'atm'), 1.072000e+07, 1.37, 15557.0], [(1.0, 'atm'), 1.349000e+07, 1.34, 15560.0], [(10.0, 'atm'), 7.244000e+09, 0.606, 18356.0]) # \AUTHOR: !\REF: # Reaction 887 reaction('C3H2C + O2 <=> C2H2 + CO2', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA # ______________________________________________________________________________ # Reaction 888 reaction('C3H3 + OH <=> C3H2 + H2O', [2.000000e+13, 0.0, 8000.0]) # \AUTHOR: !\REF: # Reaction 889 reaction('C3H3 + OH <=> CH2O + C2H2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 890 reaction('C3H3 + OH <=> C2H3 + HCO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 891 reaction('C3H3 + OH <=> C2H4 + CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 892 reaction('C3H3 + OH <=> C3H2(S) + H2O', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 893 reaction('C3H3 + OH <=> H2CCC(S) + H2O', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # ============================================================================== # \SUBSPECIES: \C3H2 # ============================================================================== # Reaction 894 three_body_reaction('C3H2(S) + M <=> C3H2 + M', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 895 reaction('C3H2(S) + H <=> H2CCC(S) + H', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 896 reaction('H2CCC(S) + O2 <=> CO2 + C2H2', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # ============================================================================== # \ENDSUBSPECIES: \C3H2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # Reaction 897 pdep_arrhenius('C3H3 + C3H3 <=> C6H5 + H', [(0.03947, 'atm'), 1.046700e+54, -11.88, 28757.0], [(1.0, 'atm'), 1.697500e+48, -9.977, 36755.0], [(10.0, 'atm'), 3.671200e+26, -3.879, 28963.0]) # \AUTHOR: !\REF: FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER # Reaction 898 pdep_arrhenius('C3H3 + C3H3 <=> C6H6', [(0.03947, 'atm'), 1.640000e+66, -15.902, 27529.0], [(1.0, 'atm'), 3.160900e+55, -12.55, 22264.0], [(10.0, 'atm'), 3.888800e+50, -11.01, 20320.0]) # \AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) # Reaction 899 pdep_arrhenius('C3H3 + C3H3 <=> FULVENE', [(0.03947, 'atm'), 7.250000e+65, -16.015, 25035.0], [(1.0, 'atm'), 1.379800e+66, -15.66, 28260.0], [(10.0, 'atm'), 1.258400e+56, -12.61, 23515.0]) # \AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) # Reaction 900 reaction('C3H3 + C3H5-A => FULVENE + H + H', [3.260000e+29, -5.397, 3390.0]) # \AUTHOR: !\ JAM, YG, ET AL 2007 # Reaction 901 reaction('C3H3 + C3H4-A <=> C6H6 + H', [1.400000e+12, 0.0, 9990.4]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ------------------------------------------------------------------------------ # \ENDSUBMECH: C3H4-A/C3H4-P # ------------------------------------------------------------------------------ # ============================================================================== # \SUBSPECIES: \CH3CHCO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_LUMPED \A \N \EA # ______________________________________________________________________________ # Reaction 902 reaction('CH3CHCO + OH <=> C2H5 + CO2', [1.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 903 reaction('CH3CHCO + OH <=> SC2H4OH + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 904 reaction('CH3CHCO + H <=> C2H5 + CO', [4.400000e+12, 0.0, 1459.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 905 reaction('CH3CHCO + O <=> CH3CHO + CO', [3.200000e+12, 0.0, -437.0]) # \AUTHOR: !\REF:ESTIMATE # ============================================================================== # \SUBSPECIES: \CH3CHCO # ============================================================================== # ------------------------------------------------------------------------------ # \SUBMECH: \CH3COCH3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 906 pdep_arrhenius('CH3COCH3 <=> CH3CO + CH3', [(0.01, 'atm'), 2.050000e+58, -12.796, 100030.1], [(0.1, 'atm'), 3.300000e+51, -10.574, 98221.2], [(1.0, 'atm'), 1.310000e+42, -7.657, 94660.6], [(10.0, 'atm'), 2.160000e+33, -4.989, 90916.5], [(100.0, 'atm'), 9.400000e+28, -3.669, 89022.8]) # \AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) # Reaction 907 reaction('CH3COCH2 + H <=> CH3COCH3', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 908 reaction('CH3COCH3 + OH <=> CH3COCH2 + H2O', [1.250000e+05, 2.483, 445.0]) # \AUTHOR: # Reaction 909 reaction('CH3COCH3 + H <=> CH3COCH2 + H2', [9.800000e+05, 2.43, 5160.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 910 reaction('CH3COCH3 + O <=> CH3COCH2 + OH', [5.130000e+11, 0.211, 4890.0]) # \AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 # Reaction 911 reaction('CH3COCH3 + CH3 <=> CH3COCH2 + CH4', [3.960000e+11, 0.0, 9784.0]) # \AUTHOR: !\REF:S. Pichon, Combustion and Flame (2009) 156(2) 494C504. # Reaction 912 reaction('CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH', [4.340000e+11, 0.0, 6460.0]) # \AUTHOR: # Reaction 913 reaction('CH3COCH3 + O2 <=> CH3COCH2 + HO2', [6.030000e+13, 0.0, 48500.0]) # \AUTHOR: !\REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN # Reaction 914 reaction('CH3COCH3 + HO2 <=> CH3COCH2 + H2O2', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO ETHANE # Reaction 915 reaction('CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO ETHANE # Reaction 916 reaction('CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + C3KET21', [1.000000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 917 reaction('CH3COCH2 + HO2 <=> CH3COCH2O + OH', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 # Reaction 918 reaction('CH3COCH2 + CH3O2 <=> CH3COCH2O + CH3O', [1.205000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 # Reaction 919 reaction('CH3COCH2O <=> CH3CO + CH2O', [5.872000e+20, -2.4218, 10535.8]) # \AUTHOR: !\REF: A-FACTOR BY ANALOGY WITH C2H5+CH2O<=>NC3H7O AND EA FROM DHRXN AND IP., H. J. CURRAN, INT. J. CHEM. KINET. 38 (4) (2006) 250-275., REVERSED REACTION. # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 920 reaction('CH3COCH2 + O2 <=> CH3COCH2O2', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 921 reaction('CH2CO + CH3 <=> CH3COCH2', [1.760000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 # Reaction 922 reaction('CH2O + CH3COCH2O2 <=> HCO + C3KET21', [1.288000e+11, 0.0, 9000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 923 reaction('HO2 + CH3COCH2O2 <=> C3KET21 + O2', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CH3COCH3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H3CHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 924 reaction('C2H3 + HCO <=> C2H3CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 925 reaction('C2H3CHO + H <=> C2H3CO + H2', [1.340000e+13, 0.0, 3300.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+H # Reaction 926 reaction('C2H3CHO + O <=> C2H3CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+H # Reaction 927 reaction('C2H3CHO + OH <=> C2H3CO + H2O', [9.240000e+06, 1.5, -962.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 # Reaction 928 reaction('C2H3CHO + O2 <=> C2H3CO + HO2', [1.005000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 # Reaction 929 reaction('C2H3CHO + HO2 <=> C2H3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 # Reaction 930 reaction('C2H3CHO + CH3 <=> C2H3CO + CH4', [2.608000e+06, 1.78, 5911.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 # Reaction 931 reaction('C2H3CHO + C2H3 <=> C2H3CO + C2H4', [1.740000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE. # Reaction 932 reaction('C2H3CHO + CH3O <=> C2H3CO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+CH3O # Reaction 933 reaction('C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 934 reaction('C2H3 + CO <=> C2H3CO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ------------------------------------------------------------------------------ # \ENDSUBMECH: CH3COCH3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H5CHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 935 reaction('C2H5 + HCO <=> C2H5CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 936 reaction('C2H5CHO + H <=> C2H5CO + H2', [4.000000e+13, 0.0, 4200.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+H # Reaction 937 reaction('C2H5CHO + O <=> C2H5CO + OH', [5.000000e+12, 0.0, 1790.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+O # Reaction 938 reaction('C2H5CHO + OH <=> C2H5CO + H2O', [2.690000e+10, 0.76, -340.0]) # \AUTHOR: # Reaction 939 reaction('C2H5CHO + CH3 <=> C2H5CO + CH4', [2.608000e+06, 1.78, 5911.0]) # \AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 # Reaction 940 reaction('C2H5CHO + HO2 <=> C2H5CO + H2O2', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 # Reaction 941 reaction('C2H5CHO + CH3O <=> C2H5CO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF: ANALOGY WITH CH3CHO+CH3O # Reaction 942 reaction('C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 # Reaction 943 reaction('C2H5CHO + C2H5 <=> C2H5CO + C2H6', [1.000000e+12, 0.0, 8000.0]) # \AUTHOR: !\REF:ACETALDEHYDE ANALOG # Reaction 944 reaction('C2H5CHO + C2H5O <=> C2H5CO + C2H5OH', [6.026000e+11, 0.0, 3300.0]) # \AUTHOR: !\REF:ACETALDEHYDE ANALOG # Reaction 945 reaction('C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 # Reaction 946 reaction('C2H5CHO + O2 <=> C2H5CO + HO2', [1.005000e+13, 0.0, 40700.0]) # \AUTHOR: # Reaction 947 reaction('C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 # Reaction 948 reaction('C2H5CHO + C2H3 <=> C2H5CO + C2H4', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF: ANALOGY WITH ACETALDEHYDE # Reaction 949 reaction('C2H5CHO + NC3H7 <=> C2H5CO + C3H8', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE # Reaction 950 reaction('C2H5CHO + IC3H7 <=> C2H5CO + C3H8', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE # Reaction 951 reaction('C2H5CHO + C3H5-A <=> C2H5CO + C3H6', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 952 reaction('C2H5 + CO <=> C2H5CO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) # ------------------------------------------------------------------------------ # \ENDSUBMECH: C2H5CHO # ------------------------------------------------------------------------------ # \END_KINETICS_MODULE: \C3 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C4 # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H10 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 953 falloff_reaction('C4H10 (+ M) <=> C2H5 + C2H5 (+ M)', kf=[1.355000e+37, -6.036, 92929.0], kf0=[4.720000e+18, 0.0, 49578.0], falloff=Troe(A=0.07998, T3=1e-20, T1=32430.0, T2=4858.0)) # \AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 # Reaction 954 falloff_reaction('C4H10 (+ M) <=> NC3H7 + CH3 (+ M)', kf=[6.600000e+52, -10.626, 100330.0], kf0=[5.340000e+17, 0.0, 42959.0], falloff=Troe(A=0.09502, T3=1e-20, T1=5348.0, T2=4326.0)) # \AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 # Reaction 955 pdep_arrhenius('C4H10 <=> PC4H9 + H', [(0.01, 'atm'), 4.450000e+90, -21.91, 140564.0], [(0.1, 'atm'), 4.630000e+76, -17.64, 134669.0], [(1.0, 'atm'), 4.940000e+58, -12.32, 125435.0], [(10.0, 'atm'), 4.800000e+40, -7.06, 115302.0], [(100.0, 'atm'), 1.490000e+27, -3.15, 107323.0]) # \AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) # \ # \ # \ # \ # \ # Reaction 956 pdep_arrhenius('C4H10 <=> SC4H9 + H', [(0.01, 'atm'), 3.100000e+88, -21.24, 136355.0], [(0.1, 'atm'), 4.340000e+73, -16.76, 129590.0], [(1.0, 'atm'), 7.390000e+55, -11.52, 120199.0], [(10.0, 'atm'), 8.520000e+38, -6.58, 110556.0], [(100.0, 'atm'), 5.400000e+26, -3.05, 103313.0]) # \AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) # \ # \ # \ # \ # \ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 957 reaction('C4H10 + H <=> PC4H9 + H2', [3.490000e+05, 2.69, 6450.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 958 reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 # Reaction 959 reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) # Reaction 960 reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949C1955 # Reaction 961 reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 962 reaction('C4H10 + CH3 <=> PC4H9 + CH4', [9.040000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 963 reaction('C4H10 + CH3O <=> PC4H9 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE # Reaction 964 reaction('C4H10 + CH3O2 <=> PC4H9 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., # Reaction 965 reaction('C4H10 + O2CHO <=> PC4H9 + HO2CHO', [1.680000e+13, 0.0, 20440.0]) # \AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H # Reaction 966 reaction('C4H10 + C2H5 <=> PC4H9 + C2H6', [1.580000e+11, 0.0, 12300.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 967 reaction('C4H10 + C2H3 <=> PC4H9 + C2H4', [1.000000e+12, 0.0, 18000.0]) # \AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) # Reaction 968 reaction('C4H10 + C2H5O <=> PC4H9 + C2H5OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:ANOLOGY TO CH3O # Reaction 969 reaction('C4H10 + C2H5O2 <=> PC4H9 + C2H5O2H', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., # Reaction 970 reaction('C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 971 reaction('C4H10 + C3H5-A <=> PC4H9 + C3H6', [7.940000e+11, 0.0, 20500.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 972 reaction('C4H10 + NC3H7O2 <=> PC4H9 + NC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 973 reaction('C4H10 + IC3H7O2 <=> PC4H9 + IC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 974 reaction('C4H10 + PC4H9 <=> SC4H9 + C4H10', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: WESTBROOK AND PITZ ESTIMATE (1983) # Reaction 975 reaction('C4H10 + PC4H9O2 <=> PC4H9 + PC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 976 reaction('C4H10 + SC4H9O2 <=> PC4H9 + SC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 977 reaction('C4H10 + IC4H9O2 <=> PC4H9 + IC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 978 reaction('C4H10 + TC4H9O2 <=> PC4H9 + TC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 979 reaction('C4H10 + H <=> SC4H9 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 980 reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49800.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) # Reaction 981 reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) # Reaction 982 reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 1949C1955 # Reaction 983 reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 984 reaction('C4H10 + CH3 <=> SC4H9 + CH4', [3.020000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 985 reaction('C4H10 + CH3O <=> SC4H9 + CH3OH', [6.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE # Reaction 986 reaction('C4H10 + CH3O2 <=> SC4H9 + CH3O2H', [2.037000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., # Reaction 987 reaction('C4H10 + O2CHO <=> SC4H9 + HO2CHO', [1.120000e+13, 0.0, 17690.0]) # \AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H # Reaction 988 reaction('C4H10 + C2H5 <=> SC4H9 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 989 reaction('C4H10 + C2H3 <=> SC4H9 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) # Reaction 990 reaction('C4H10 + C2H5O <=> SC4H9 + C2H5OH', [6.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:ANOLOGY TO CH3O # Reaction 991 reaction('C4H10 + C2H5O2 <=> SC4H9 + C2H5O2H', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 992 reaction('C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:!\WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE AUGUST 1988 # Reaction 993 reaction('C4H10 + C3H5-A <=> SC4H9 + C3H6', [3.160000e+11, 0.0, 16400.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 994 reaction('C4H10 + NC3H7O2 <=> SC4H9 + NC3H7O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 995 reaction('C4H10 + IC3H7O2 <=> SC4H9 + IC3H7O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 996 reaction('C4H10 + PC4H9O2 <=> SC4H9 + PC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 997 reaction('C4H10 + SC4H9O2 <=> SC4H9 + SC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 998 reaction('C4H10 + IC4H9O2 <=> SC4H9 + IC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 999 reaction('C4H10 + TC4H9O2 <=> SC4H9 + TC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1000 reaction('PC4H9 + HO2 <=> PC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1001 reaction('CH3O2 + PC4H9 <=> CH3O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1002 reaction('SC4H9 + HO2 <=> SC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1003 reaction('SC4H9 + CH3O2 <=> CH3O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 1004 reaction('C2H5 + CH3CHO <=> SC4H9O', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF:Henry J. Curran International Journal of Chemical Kinetics (2006) 38: 250C275. # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1005 reaction('PC4H9 + O2 <=> C4H8-1 + HO2', [8.370000e-01, 3.59, 11960.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) # Reaction 1006 reaction('PC4H9 + O2 <=> PC4H9O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi # Reaction 1007 reaction('SC4H9 + O2 <=> C4H8-1 + HO2', [5.350000e-01, 3.71, 9322.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) # Reaction 1008 reaction('SC4H9 + O2 <=> C4H8-2 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) # Reaction 1009 reaction('SC4H9 + O2 <=> SC4H9O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi # ============================================================================== # \SUBSPECIES: \PC4H9O2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA # ______________________________________________________________________________ # Reaction 1010 reaction('PC4H9O2 + H2 <=> PC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 # Reaction 1011 reaction('PC4H9O2 + HO2 <=> PC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # Reaction 1012 reaction('PC4H9O2 + H2O2 <=> PC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H # Reaction 1013 reaction('PC4H9O2 + CH4 <=> PC4H9O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 # Reaction 1014 reaction('PC4H9O2 + CH3OH <=> PC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 # Reaction 1015 reaction('PC4H9O2 + CH2O <=> PC4H9O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 # Reaction 1016 reaction('PC4H9O2 + C2H6 <=> PC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1017 reaction('PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1018 reaction('PC4H9O2 + C2H4 <=> PC4H9O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 # Reaction 1019 reaction('PC4H9O2 + C3H6 <=> PC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF:ANALOGY TO C3H6+HO2 # Reaction 1020 reaction('PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1021 reaction('PC4H9O2 + C2H3CHO <=> PC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1022 reaction('PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1023 reaction('PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1024 reaction('PC4H9O2 + CH3 <=> PC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1025 reaction('PC4H9O2 + C2H5 <=> PC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1026 reaction('PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1027 reaction('PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1028 reaction('PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1029 reaction('PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1030 reaction('PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1031 reaction('PC4H9O2 + C4H71-3 <=> PC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1032 reaction('PC4H9O2H <=> PC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1033 reaction('PC4H9O2 + CH3O2 => PC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1034 reaction('PC4H9O2 + CH3CO3 => PC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1035 reaction('PC4H9O2 + C2H5O2 => PC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1036 reaction('PC4H9O2 + NC3H7O2 => PC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1037 reaction('PC4H9O2 + IC3H7O2 => PC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1038 reaction('PC4H9O2 + PC4H9O2 => PC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1039 reaction('PC4H9O2 + SC4H9O2 => PC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 1040 reaction('PC4H9O2 <=> C4H8OOH1-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF:Sharma # Reaction 1041 reaction('PC4H9O2 <=> C4H8OOH1-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF:Sharma # Reaction 1042 reaction('PC4H9O2 <=> C4H8OOH1-4', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF:Sharma # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1043 reaction('PC4H9O2 <=> C4H8-1 + HO2', [1.258000e+08, 1.38, 28900.0]) # \AUTHOR: !\REF:Villano # ============================================================================== # \SUBSPECIES: \SC4H9O2 # ============================================================================== # Reaction 1044 reaction('IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1045 reaction('NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1046 reaction('SC4H9O2 + PC4H9 <=> SC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1047 reaction('IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1048 reaction('NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA # ______________________________________________________________________________ # Reaction 1049 reaction('SC4H9O2 + H2 <=> SC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 # Reaction 1050 reaction('SC4H9O2 + HO2 <=> SC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: # Reaction 1051 reaction('SC4H9O2 + CH2O <=> SC4H9O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 # Reaction 1052 reaction('SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 # Reaction 1053 reaction('SC4H9O2 + C2H6 <=> SC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1054 reaction('SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1055 reaction('SC4H9O2 + C3H6 <=> SC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF:ANALOGY TO C3H6+HO2 # Reaction 1056 reaction('SC4H9O2 + C2H4 <=> SC4H9O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 # Reaction 1057 reaction('SC4H9O2 + CH3OH <=> SC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 # Reaction 1058 reaction('SC4H9O2 + C2H3CHO <=> SC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1059 reaction('SC4H9O2 + CH4 <=> SC4H9O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 # Reaction 1060 reaction('SC4H9O2 + H2O2 <=> SC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H # Reaction 1061 reaction('SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1062 reaction('SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1063 reaction('SC4H9O2 + CH3O2 => SC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1064 reaction('SC4H9O2 + CH3CO3 => SC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1065 reaction('SC4H9O2 + NC3H7O2 => SC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1066 reaction('SC4H9O2 + IC3H7O2 => SC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1067 reaction('SC4H9O2 + SC4H9O2 => SC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1068 reaction('SC4H9O2 + C2H5O2 => SC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1069 reaction('SC4H9O2 + CH3 <=> SC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1070 reaction('SC4H9O2 + C2H5 <=> SC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1071 reaction('SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1072 reaction('SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1073 reaction('SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1074 reaction('SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1075 reaction('SC4H9O2 + C4H71-3 <=> SC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1076 reaction('SC4H9O + OH <=> SC4H9O2H', [1.000000e+15, -0.8, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 1077 reaction('SC4H9O2 <=> C4H8OOH2-1', [1.458000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF:Sharma # Reaction 1078 reaction('SC4H9O2 <=> C4H8OOH2-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Sharma # Reaction 1079 reaction('SC4H9O2 <=> C4H8OOH2-4', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:Sharma # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1080 reaction('SC4H9O2 <=> C4H8-1 + HO2', [5.130000e+09, 1.0, 30400.0]) # \AUTHOR: !\REF:Villano # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA # ______________________________________________________________________________ # Reaction 1081 reaction('C4H8OOH1-2 <=> C4H8O1-2 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) # Reaction 1082 reaction('C4H8OOH1-3 <=> C4H8O1-3 + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) # Reaction 1083 reaction('C4H8OOH1-4 <=> C4H8O1-4 + OH', [1.720000e+08, 0.76, 11100.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) # Reaction 1084 reaction('C4H8OOH2-4 <=> C4H8O1-3 + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) # ============================================================================== # \SUBSPECIES: \C4_CYC_ETH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1085 reaction('C4H8O1-2 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1086 reaction('C4H8O1-2 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1087 reaction('C4H8O1-2 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1088 reaction('C4H8O1-2 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1089 reaction('C4H8O1-2 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1090 reaction('C4H8O1-2 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1091 reaction('C4H8O1-3 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1092 reaction('C4H8O1-3 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1093 reaction('C4H8O1-3 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1094 reaction('C4H8O1-3 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1095 reaction('C4H8O1-3 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1096 reaction('C4H8O1-3 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1097 reaction('C4H8O1-4 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1098 reaction('C4H8O1-4 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1099 reaction('C4H8O1-4 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1100 reaction('C4H8O1-4 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1101 reaction('C4H8O1-4 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1102 reaction('C4H8O1-4 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1103 reaction('C4H8O2-3 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1104 reaction('C4H8O2-3 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1105 reaction('C4H8O2-3 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1106 reaction('C4H8O2-3 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1107 reaction('C4H8O2-3 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1108 reaction('C4H8O2-3 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1109 reaction('CH2CHO + C2H4 <=> C4H7O12-4', [1.000000e+11, 0.0, 7800.0]) # Reaction 1110 reaction('C2H4 + CH2CHO <=> C4H7O13-4', [1.000000e+11, 0.0, 7800.0]) # Reaction 1111 reaction('CH3 + C2H3CHO <=> C4H7O23-1', [1.000000e+11, 0.0, 7800.0]) # ============================================================================== # \ENDSUBSPECIES: \C4_CYC_ETH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1112 reaction('C4H8OOH1-3 => OH + CH2O + C3H6', [1.230000e+09, 1.3, 24900.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) # Reaction 1113 reaction('C4H8OOH2-4 => OH + CH3CHO + C2H4', [3.080000e+08, 1.5, 23500.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1114 reaction('C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1115 reaction('C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1116 reaction('C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1117 reaction('C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1118 reaction('C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1119 reaction('C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1120 reaction('C4H8OOH1-2O2 <=> C4H72-1OOH + HO2', [2.540000e+10, 0.804, 30098.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1121 reaction('C4H8OOH1-3O2 <=> C4H71-4OOH + HO2', [5.130000e+09, 1.0, 30400.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1122 reaction('C4H8OOH1-3O2 <=> C4H72-1OOH + HO2', [2.540000e+10, 0.804, 30098.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1123 reaction('C4H8OOH1-4O2 <=> C4H71-4OOH + HO2', [1.440000e+07, 1.38, 28900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1124 reaction('C4H8OOH2-3O2 <=> C4H71-3OOH + HO2', [5.130000e+09, 1.0, 30400.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1125 reaction('C4H8OOH2-4O2 <=> C4H71-3OOH + HO2', [1.440000e+07, 1.38, 28900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_POOH \A \N \EA # ______________________________________________________________________________ # Reaction 1126 reaction('C4H8OOH1-2O2 <=> C4H71-3,4OOH', [1.440000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1127 reaction('C4H8OOH1-2O2 <=> C4H72-3,4OOH', [1.720000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1128 reaction('C4H8OOH1-2O2 <=> NC4KET12 + OH', [2.440000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1129 reaction('C4H8OOH1-3O2 <=> C4H71-2,4OOH', [1.460000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1130 reaction('C4H8OOH1-3O2 <=> C4H72-1,3OOH', [1.720000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1131 reaction('C4H8OOH1-3O2 <=> NC4KET13 + OH', [1.090000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1132 reaction('C4H8OOH1-4O2 <=> C4H72-1,4OOH', [1.360000e+07, 1.3, 18200.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1133 reaction('C4H8OOH1-4O2 <=> C4H72-1,4OOH', [4.010000e+08, 1.1, 30100.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1134 reaction('C4H8OOH1-4O2 <=> NC4KET14 + OH', [4.800000e+03, 1.7, 16600.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1135 reaction('C4H8OOH2-1O2 <=> C4H72-3,4OOH', [1.720000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1136 reaction('C4H8OOH2-1O2 <=> C4H71-3,4OOH', [1.230000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1137 reaction('C4H8OOH2-1O2 <=> NC4KET21 + OH', [2.760000e+08, 1.2, 25700.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1138 reaction('C4H8OOH2-3O2 <=> C4H71-2,3OOH', [1.460000e+09, 1.1, 33500.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1139 reaction('C4H8OOH2-3O2 <=> C4H71-2,3OOH', [1.440000e+07, 1.4, 20800.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1140 reaction('C4H8OOH2-3O2 <=> NC4KET23 + OH', [1.750000e+06, 1.7, 26000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1141 reaction('C4H8OOH2-4O2 <=> C4H71-2,4OOH', [1.230000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1142 reaction('C4H8OOH2-4O2 <=> C4H72-1,3OOH', [4.010000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1143 reaction('C4H8OOH2-4O2 <=> NC4KET24 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA # ______________________________________________________________________________ # Reaction 1144 reaction('C4H71-3,4OOH <=> C4H7O1-3OOH-4 + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1145 reaction('C4H71-3,4OOH <=> C4H7O1-4OOH-2 + OH', [1.720000e+09, 0.76, 11100.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1146 reaction('C4H72-3,4OOH <=> C4H7O2-3OOH-1 + OH', [6.990000e+09, 0.815, 9788.3]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1147 reaction('C4H72-3,4OOH <=> C4H7O1-3OOH-2 + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1148 reaction('C4H71-2,4OOH <=> C4H7O1-2OOH-4 + OH', [2.350000e+10, 0.68, 10800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1149 reaction('C4H71-2,4OOH <=> C4H7O1-4OOH-2 + OH', [1.720000e+09, 0.76, 11100.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1150 reaction('C4H72-1,3OOH <=> C4H7O1-2OOH-3 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1151 reaction('C4H72-1,3OOH <=> C4H7O2-3OOH-1 + OH', [6.990000e+09, 0.815, 9788.3]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1152 reaction('C4H72-1,4OOH <=> C4H7O1-2OOH-4 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1153 reaction('C4H72-1,4OOH <=> C4H7O1-3OOH-4 + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1154 reaction('C4H71-2,3OOH <=> C4H7O1-2OOH-3 + OH', [2.350000e+10, 0.68, 10800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1155 reaction('C4H71-2,3OOH <=> C4H7O1-3OOH-2 + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1156 reaction('C4H71-3,4OOH => C2H4 + OH + HO2CH2CHO', [1.230000e+09, 1.3, 24900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA # ______________________________________________________________________________ # Reaction 1157 reaction('C4H72-3,4OOH <=> C4H72-1OOH + HO2', [2.568000e+11, 0.538, 15324.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1158 reaction('C4H71-2,4OOH <=> C4H71-4OOH + HO2', [2.670000e+11, 0.5, 15800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1159 reaction('C4H72-1,3OOH <=> C4H72-1OOH + HO2', [2.568000e+11, 0.538, 15324.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1160 reaction('C4H72-1,3OOH <=> C4H71-3OOH + HO2', [6.030000e+09, 0.95, 15200.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1161 reaction('C4H72-1,4OOH <=> C4H71-4OOH + HO2', [2.568000e+11, 0.538, 15324.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1162 reaction('C4H71-2,3OOH <=> C4H71-3OOH + HO2', [6.030000e+09, 0.95, 15200.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1163 reaction('C4H72-1,4OOH <=> C4H72-1OOH + HO2', [2.670000e+11, 0.5, 15800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1164 reaction('C4H72-1OOH => CH2O + C3H5-S + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1165 reaction('C4H71-3OOH => C2H3CHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # Reaction 1166 reaction('C4H71-3OOH => CH3CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A # ______________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1167 reaction('NC4KET12 => C2H5CHO + HCO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 1168 reaction('NC4KET13 => CH3CHO + CH2CHO + OH', [1.050000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 1169 reaction('NC4KET14 => CH2CH2CHO + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 1170 reaction('NC4KET21 => CH2O + C2H5CO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 1171 reaction('NC4KET23 => CH3CHO + CH3CO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 1172 reaction('NC4KET24 => CH2O + CH3COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 1173 reaction('HO2CH2CHO => CH2O + HCO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H10 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \IC4H10 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1174 falloff_reaction('IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)', kf=[2.520000e+31, -4.102, 91495.0], kf0=[2.410000e+19, 0.0, 52576.0], falloff=Troe(A=0.3662, T3=815.3, T1=60.79, T2=1e+20)) # \AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 # Reaction 1175 reaction('IC4H10 <=> TC4H9 + H', [2.510000e+98, -23.81, 145300.0]) # \AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. # Reaction 1176 reaction('IC4H10 <=> IC4H9 + H', [9.850000e+95, -23.11, 147600.0]) # \AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1177 reaction('IC4H10 + CH3 <=> IC4H9 + CH4', [1.360000e+00, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) # Reaction 1178 reaction('IC4H10 + H <=> IC4H9 + H2', [1.810000e+06, 2.54, 6756.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) # Reaction 1179 reaction('IC4H10 + OH <=> IC4H9 + H2O', [6.654000e+04, 2.665, -168.9]) # \AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. # Reaction 1180 reaction('IC4H10 + C2H5 <=> IC4H9 + C2H6', [1.510000e+12, 0.0, 10400.0]) # \AUTHOR: !\REF:ALLARA AND SHAW ANALOG # Reaction 1181 reaction('IC4H10 + HO2 <=> IC4H9 + H2O2', [6.120000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 1182 reaction('IC4H10 + O <=> IC4H9 + OH', [4.046000e+07, 2.034, 5136.0]) # \AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 # Reaction 1183 reaction('IC4H10 + CH3O <=> IC4H9 + CH3OH', [4.800000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+CH3O # Reaction 1184 reaction('IC4H10 + O2 <=> IC4H9 + HO2', [9.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 # Reaction 1185 reaction('IC4H10 + CH3O2 <=> IC4H9 + CH3O2H', [2.079000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 1186 reaction('IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) # Reaction 1187 reaction('IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1188 reaction('IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1189 reaction('IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1190 reaction('IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1191 reaction('IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1192 reaction('IC4H10 + O2CHO <=> IC4H9 + HO2CHO', [2.520000e+13, 0.0, 20440.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1193 reaction('IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H', [2.250000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1194 reaction('IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1195 reaction('IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H', [2.250000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 # Reaction 1196 reaction('IC4H10 + H <=> TC4H9 + H2', [6.020000e+05, 2.4, 2583.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) # Reaction 1197 reaction('IC4H10 + CH3 <=> TC4H9 + CH4', [9.040000e-01, 3.46, 4598.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) # Reaction 1198 reaction('IC4H10 + OH <=> TC4H9 + H2O', [2.925000e+04, 2.531, -1659.0]) # \AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. # Reaction 1199 reaction('IC4H10 + C2H5 <=> TC4H9 + C2H6', [1.000000e+11, 0.0, 7900.0]) # \AUTHOR: !\REF:FROM ISOBUTYL RATE # Reaction 1200 reaction('IC4H10 + HO2 <=> TC4H9 + H2O2', [4.332000e+02, 3.01, 12090.0]) # \AUTHOR: !\REF: X0.666 # Reaction 1201 reaction('IC4H10 + O <=> TC4H9 + OH', [1.968000e+05, 2.402, 1150.0]) # \AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 # Reaction 1202 reaction('IC4H10 + CH3O <=> TC4H9 + CH3OH', [1.900000e+10, 0.0, 2800.0]) # \AUTHOR: !\REF:TAMURA ESTIMATE # Reaction 1203 reaction('IC4H10 + O2 <=> TC4H9 + HO2', [1.000000e+13, 0.0, 48200.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) # Reaction 1204 reaction('IC4H10 + O2CHO <=> TC4H9 + HO2CHO', [2.800000e+12, 0.0, 16010.0]) # \AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H # Reaction 1205 reaction('IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1206 reaction('IC4H10 + CH3O2 <=> TC4H9 + CH3O2H', [1.366000e+02, 3.12, 13190.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. # Reaction 1207 reaction('IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1208 reaction('IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1209 reaction('IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1210 reaction('IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1211 reaction('IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1212 reaction('IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 # Reaction 1213 reaction('IC4H10 + IC4H9 <=> TC4H9 + IC4H10', [2.500000e+10, 0.0, 7900.0]) # \AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) # ______________________________________________________________________________ # \REACTIONCLASS: \R_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # Reaction 1214 reaction('IC4H9 <=> TC4H9', [3.560000e+10, 0.88, 34600.0]) # \AUTHOR: !\REF:D.M. Matheu, W.H. Green, J.M. Grenda, Int. J. Chem. Kin. 2003 Volume 35, Issue 3, 2003, Pages: 95C119 # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 1215 pdep_arrhenius('IC4H9 <=> C3H6 + CH3', [(0.1, 'atm'), 3.150000e+41, -9.5, 33486.0], [(1.0, 'atm'), 6.750000e+44, -10.07, 37209.0], [(10.0, 'atm'), 7.790000e+44, -9.7, 39751.0], [(100.0, 'atm'), 3.610000e+39, -7.78, 39583.0]) # \AUTHOR: !\ FROM K. ZHANG ESTIMATED # FIT FROM: 500-2000 K ERROR IN FIT: 34% # FIT FROM: 500-2000 K ERROR IN FIT: 29% # FIT FROM: 500-2000 K ERROR IN FIT: 19% # FIT FROM: 500-2000 K ERROR IN FIT: 10% # ______________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1216 reaction('TC4H9 + HO2 <=> TC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1217 reaction('TC4H9 + CH3O2 <=> TC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1218 reaction('TC4H9 + NC3H7O2 <=> TC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1219 reaction('TC4H9 + SC4H9O2 <=> TC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1220 reaction('TC4H9 + PC4H9O2 <=> TC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1221 reaction('TC4H9 + IC3H7O2 <=> TC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1222 reaction('IC4H9 + HO2 <=> IC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1223 reaction('IC4H9 + CH3O2 <=> IC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1224 reaction('IC4H9 + NC3H7O2 <=> IC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1225 reaction('IC4H9 + SC4H9O2 <=> IC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1226 reaction('IC4H9 + PC4H9O2 <=> IC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1227 reaction('IC4H9 + IC3H7O2 <=> IC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ============================================================================== # \SUBSPECIES: \TC4H9O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 1228 reaction('CH3COCH3 + CH3 <=> TC4H9O', [1.500000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250-275, 2006 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1229 reaction('TC4H9O + O2 <=> IC4H8O + HO2', [8.100000e+11, 0.0, 4700.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \TC4H9O # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC4H9O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1230 reaction('IC4H9O + H <=> IC3H7CHO + H2', [1.990000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 # Reaction 1231 reaction('IC4H9O + O2 <=> IC3H7CHO + HO2', [1.930000e+11, 0.0, 1660.0]) # \AUTHOR: !\REF:!\ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). # Reaction 1232 reaction('IC4H9O + O <=> IC3H7CHO + OH', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 # Reaction 1233 reaction('IC4H9O + OH <=> IC3H7CHO + H2O', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 # Reaction 1234 reaction('IC4H9O + HO2 <=> IC3H7CHO + H2O2', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 # Reaction 1235 reaction('IC4H9O + CH3 <=> IC3H7CHO + CH4', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 # ______________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 1236 reaction('IC3H7CHO + H <=> IC4H9O', [1.000000e+12, 0.0, 5860.0]) # \AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250-275, 2006 # Reaction 1237 reaction('CH2O + IC3H7 <=> IC4H9O', [5.000000e+10, 0.0, 2330.0]) # \AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250-275, 2006 # ============================================================================== # \ENDSUBSPECIES: \IC4H9O # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1238 reaction('TC3H6CHO + H <=> IC3H7CHO', [2.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES # Reaction 1239 reaction('SC4H7OH-I <=> IC3H7CHO', [8.590000e+11, 0.318, 55900.0]) # \AUTHOR: !\REF: AUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) # Reaction 1240 reaction('IC3H7 + HCO <=> IC3H7CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) # Reaction 1241 reaction('IC4H8O <=> IC3H7CHO', [4.180000e+13, 0.0, 52720.0]) # \AUTHOR: !\REF: X 2.0 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1242 reaction('IC3H7CHO + HO2 <=> IC3H7CO + H2O2', [3.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 # Reaction 1243 reaction('IC3H7CHO + CH3 <=> IC3H7CO + CH4', [3.980000e+12, 0.0, 8700.0]) # \AUTHOR: !\REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 # Reaction 1244 reaction('IC3H7CHO + O <=> IC3H7CO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. # Reaction 1245 reaction('IC3H7CHO + O2 <=> IC3H7CO + HO2', [4.000000e+13, 0.0, 37600.0]) # \AUTHOR: !\REF:!\BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 # Reaction 1246 reaction('IC3H7CHO + OH <=> IC3H7CO + H2O', [2.690000e+10, 0.76, -340.0]) # \AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. # Reaction 1247 reaction('IC3H7CHO + H <=> IC3H7CO + H2', [2.600000e+12, 0.0, 2600.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # Reaction 1248 reaction('IC3H7CHO + OH <=> IC3H6CHO + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # Reaction 1249 reaction('IC3H7CHO + HO2 <=> IC3H6CHO + H2O2', [2.740000e+04, 2.55, 15500.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # Reaction 1250 reaction('IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H', [4.760000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # Reaction 1251 reaction('TC3H6CHO + H2 <=> IC3H7CHO + H', [2.160000e+05, 2.38, 18990.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES # Reaction 1252 reaction('IC3H7CHO + HO2 <=> TC3H6CHO + H2O2', [8.000000e+10, 0.0, 11920.0]) # \AUTHOR: !\REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. # Reaction 1253 reaction('IC3H7CHO + OH <=> TC3H6CHO + H2O', [1.684000e+12, 0.0, -781.0]) # \AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. # Reaction 1254 reaction('IC4H8O + OH <=> IC3H6CHO + H2O', [7.520000e+04, 2.49, -1474.1]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # Reaction 1255 reaction('IC4H8O + H <=> IC3H6CHO + H2', [8.790000e+04, 2.68, 2910.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # Reaction 1256 reaction('IC4H8O + HO2 <=> IC3H6CHO + H2O2', [2.450000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # Reaction 1257 reaction('IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H', [1.225000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # Reaction 1258 reaction('IC4H8O + CH3 <=> IC3H6CHO + CH4', [1.993000e+01, 3.37, 7634.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # Reaction 1259 reaction('IC4H8O + O <=> IC3H6CHO + OH', [1.450000e+05, 2.47, 876.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # Reaction 1260 reaction('IC4H8O + O2 <=> IC3H6CHO + HO2', [1.500000e+13, 0.0, 50150.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH # ============================================================================== # \SUBSPECIES: \TC3H6CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1261 reaction('IC3H5CHO + H <=> TC3H6CHO', [1.300000e+13, 0.0, 1200.0]) # \AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250C275. # Reaction 1262 reaction('IC3H6CO + H <=> TC3H6CHO', [1.300000e+13, 0.0, 4800.0]) # \AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250C275. # Reaction 1263 reaction('IC3H6CO + OH <=> IC3H7 + CO2', [1.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ANALOGY TO 1C4H8+OH # Reaction 1264 reaction('IC3H6CO + OH <=> C3H6OH2-1 + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1265 reaction('TC3H6CHO + HO2 <=> IC3H7CHO + O2', [3.675000e+12, 0.0, 1310.0]) # \AUTHOR: !\REF:!\LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) # Reaction 1266 reaction('TC3H6CHO + CH3 <=> IC3H5CHO + CH4', [3.010000e+12, -0.32, -131.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 1267 reaction('TC3H6CHO + CH2O <=> IC3H7CHO + HCO', [2.520000e+08, 1.9, 18190.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES # Reaction 1268 reaction('TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7', [4.700000e+02, 3.3, 19840.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1269 reaction('TC3H6CHO + O2 <=> TC3H6O2CHO', [1.990000e+17, -2.1, 0.0]) # \AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) # Reaction 1270 reaction('TC3H6O2CHO <=> IC3H5O2HCHO', [6.000000e+11, 0.0, 29880.0]) # \AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) # Reaction 1271 reaction('TC3H6O2CHO <=> TC3H6O2HCO', [1.000000e+11, 0.0, 25750.0]) # \AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) # Reaction 1272 reaction('IC3H5CHO + HO2 <=> IC3H5O2HCHO', [2.230000e+11, 0.0, 10600.0]) # \AUTHOR: !\REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1273 reaction('TC3H6OCHO + OH <=> TC3H6CHO + HO2', [2.018000e+17, -1.2, 21010.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91 (PROPENE). # Reaction 1274 reaction('TC3H6OCHO <=> CH3COCH3 + HCO', [3.980000e+13, 0.0, 9700.0]) # \AUTHOR: !\REF:CURRAN AND GAFFURI, 1995. # ______________________________________________________________________________ # \REACTIONCLASS: \R_OH_TERMINATION \A \N \EA # ______________________________________________________________________________ # Reaction 1275 reaction('TC3H6CHO + OH <=> IC3H6OHCHO', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 1276 reaction('C3H6OH2-1 + HCO <=> IC3H6OHCHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:!\TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) # ============================================================================== # \SUBSPECIES: \IC3H5CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1277 reaction('IC3H5CHO + H <=> IC3H5CO + H2', [7.147404e+05, 2.35674, 1577.16272]) # \AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X # Reaction 1278 reaction('IC3H5CHO + O2 <=> IC3H5CO + HO2', [2.000000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 1279 reaction('IC3H5CHO + O <=> IC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X # Reaction 1280 reaction('IC3H5CHO + OH <=> IC3H5CO + H2O', [6.132990e+04, 2.65, -4586.4]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1281 reaction('IC3H5CHO + HO2 <=> IC3H5CO + H2O2', [1.177300e-04, 4.91966, 3684.27444]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1282 reaction('IC3H5CHO + CH3 <=> IC3H5CO + CH4', [1.248790e+00, 3.63386, 4328.93484]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1283 reaction('IC3H5CHO + H <=> IC3H4CHO-A + H2', [3.640000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 # Reaction 1284 reaction('IC3H5CHO + O2 <=> IC3H4CHO-A + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 # Reaction 1285 reaction('IC3H5CHO + OH <=> IC3H4CHO-A + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 # Reaction 1286 reaction('IC3H5CHO + O <=> IC3H4CHO-A + OH', [5.240000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 # Reaction 1287 reaction('IC3H5CHO + HO2 <=> IC3H4CHO-A + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 # Reaction 1288 reaction('IC3H5CHO + CH3 <=> IC3H4CHO-A + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1289 reaction('IC3H5CO <=> C3H5-T + CO', [1.278000e+20, -1.89, 34460.0]) # \AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X # Reaction 1290 reaction('C3H4-A + HCO <=> IC3H4CHO-A', [4.020973e+04, 2.51815, 8847.53569]) # \AUTHOR: !\ REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1291 reaction('IC3H7 + CO <=> IC3H7CO', [1.500000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 # Reaction 1292 reaction('C2H3CHO + CH3 <=> IC3H6CHO', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \IC3H5CHO # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \TC3H6CHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \SC4H7OH-I # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ______________________________________________________________________________ # Reaction 1293 reaction('SC4H7OH-I + HO2 <=> IC3H7CHO + HO2', [1.490000e+05, 1.67, 6810.0]) # \AUTHOR: !\ KETO-ENOL ISOMERIZATIONS # Reaction 1294 reaction('SC4H7OH-I + HOCHO <=> IC3H7CHO + HOCHO', [2.810000e-02, 3.286, -4509.0]) # \AUTHOR: !\ KETO-ENOL ISOMERIZATIONS # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1295 reaction('SC4H7OH-I + H <=> IC4H6OH + H2', [7.290000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # Reaction 1296 reaction('SC4H7OH-I + O <=> IC4H6OH + OH', [1.050000e+12, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # Reaction 1297 reaction('SC4H7OH-I + OH <=> IC4H6OH + H2O', [4.395017e+04, 2.67841, -827.103]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # Reaction 1298 reaction('SC4H7OH-I + HO2 <=> IC4H6OH + H2O2', [2.920000e-01, 4.12, 12802.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # Reaction 1299 reaction('SC4H7OH-I + CH3 <=> IC4H6OH + CH4', [4.420000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # Reaction 1300 reaction('SC4H7OH-I + CH3O <=> IC4H6OH + CH3OH', [1.680000e+11, 0.0, 2600.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # Reaction 1301 reaction('SC4H7OH-I + CH3O2 <=> IC4H6OH + CH3O2H', [1.928000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1302 reaction('IC4H6OH + H => CH3 + C3H4-A + OH', [4.020973e+04, 2.51815, 8847.53569]) # \AUTHOR: !\ BUTENOL RADICAL DECOMPOSITION # ============================================================================== # \ENDSUBSPECIES: \SC4H7OH-I # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \IC3H7CHO\IC4H8O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1303 reaction('TC4H9 + O2 <=> IC4H8 + HO2', [8.370000e-01, 3.59, 11960.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) # Reaction 1304 reaction('IC4H9 + O2 <=> IC4H8 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1305 reaction('IC4H9 + O2 <=> IC4H9O2', [6.694600e+13, -0.3, -187.2]) # \AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 # Reaction 1306 reaction('TC4H9 + O2 <=> TC4H9O2', [6.694600e+13, -0.3, -187.2]) # \AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1307 reaction('IC4H9O2 <=> IC4H8 + HO2', [1.940000e+08, 1.27, 29600.0]) # \AUTHOR: !\ ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 1308 reaction('IC4H9O2 <=> IC4H8O2H-I', [9.820000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1309 reaction('IC4H9O2 <=> IC4H8O2H-T', [2.310000e+09, 0.8, 27100.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1310 reaction('TC4H9O2 <=> TC4H8O2H-I', [4.521000e+09, 1.2, 33500.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1311 reaction('IC4H8O2H-I <=> CC4H8O + OH', [4.470000e+11, 0.0, 21900.0]) # \AUTHOR: !\REF:GREEN 2003 # Reaction 1312 reaction('IC4H8O2H-I => OH + CH2O + C3H6', [8.451000e+15, -0.68, 29170.0]) # \AUTHOR: !\REF:GREEN 2003 # ============================================================================== # \SUBSPECIES: \CC4H8O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1313 reaction('CC4H8O + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1314 reaction('CC4H8O + H => CH2O + C3H5-A + H2', [3.510000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1315 reaction('CC4H8O + O => CH2O + C3H5-A + OH', [1.124000e+14, 0.0, 5200.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1316 reaction('CC4H8O + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1317 reaction('CC4H8O + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1318 reaction('CC4H8O + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \CC4H8O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1319 reaction('IC4H8O2H-I + O2 <=> IC4H8OOH-IO2', [9.353160e+11, 0.1, -1010.88]) # \AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 # Reaction 1320 reaction('IC4H8O2H-T + O2 <=> IC4H8OOH-TO2', [5.044820e+12, -0.1, -655.2]) # \AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 # Reaction 1321 reaction('TC4H8O2H-I + O2 <=> TC4H8OOH-IO2', [2.284429e+10, 0.5, -786.24]) # \AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1322 reaction('IC4H8OOH-IO2 <=> IC4KETII + OH', [5.000000e+10, 0.0, 21400.0]) # \AUTHOR: !\REF: GREEN 2003 # Reaction 1323 reaction('IC4H8OOH-TO2 <=> IC4KETIT + OH', [4.000000e+11, 0.0, 31500.0]) # \AUTHOR: !\REF: GREEN 2003 # Reaction 1324 reaction('IC4H8OOH-TO2 <=> TIC4H7Q2-I', [6.000000e+11, 0.0, 34500.0]) # \AUTHOR: !\REF: GREEN 2003 # Reaction 1325 reaction('IC4H8OOH-IO2 <=> IIC4H7Q2-I', [3.750000e+10, 0.0, 24400.0]) # \AUTHOR: !\REF: GREEN 2003 # Reaction 1326 reaction('IC4H8OOH-IO2 <=> IIC4H7Q2-T', [1.000000e+11, 0.0, 29200.0]) # \AUTHOR: !\REF: GREEN 2003 # Reaction 1327 reaction('TC4H8OOH-IO2 <=> TIC4H7Q2-I', [9.820000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF: GREEN 2003 # Reaction 1328 reaction('IC4H8O2H-T <=> IC4H8O + OH', [1.550000e+12, 0.0, 13400.0]) # \AUTHOR: !\REF: GREEN 2003 # ______________________________________________________________________________ # \REACTIONCLASS: \POOH_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1329 reaction('AC3H5OOH + CH2O2H <=> IIC4H7Q2-I', [8.500000e+10, 0.0, 10600.0]) # \AUTHOR: !\REF: CURRAN ESTIMATED # Reaction 1330 reaction('IC4H7OOH + HO2 <=> IIC4H7Q2-T', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: CURRAN ESTIMATED # Reaction 1331 reaction('TIC4H7Q2-I <=> IC4H7OOH + HO2', [1.600000e+12, 0.23, 15200.0]) # \AUTHOR: !\REF: GREEN 2003 # ============================================================================== # \SUBSPECIES: \IC4KETII\IC4KETIT # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1332 reaction('IC4KETII => CH2O + C2H5CO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: CURRAN ESTIMATED # ============================================================================== # \ENDSUBSPECIES: IC4KETII\IC4KETIT # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1333 reaction('IC4H9O2 + CH3O2 => IC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1334 reaction('IC4H9O2 + C2H5O2 => IC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1335 reaction('IC4H9O2 + CH3CO3 => IC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1336 reaction('IC4H9O2 + IC4H9O2 => O2 + IC4H9O + IC4H9O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1337 reaction('IC4H9O2 + TC4H9O2 => IC4H9O + TC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1338 reaction('IC4H9O2 + PC4H9O2 => IC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1339 reaction('IC4H9O2 + SC4H9O2 => IC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1340 reaction('IC4H9O2 + NC3H7O2 => IC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1341 reaction('IC4H9O2 + IC3H7O2 => IC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1342 reaction('IC4H9O2 + HO2 => IC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1343 reaction('TC4H9O2 + CH3O2 => TC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1344 reaction('TC4H9O2 + C2H5O2 => TC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1345 reaction('TC4H9O2 + CH3CO3 => TC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1346 reaction('TC4H9O2 + TC4H9O2 => O2 + TC4H9O + TC4H9O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1347 reaction('TC4H9O2 + PC4H9O2 => TC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1348 reaction('TC4H9O2 + SC4H9O2 => TC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1349 reaction('TC4H9O2 + NC3H7O2 => TC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1350 reaction('TC4H9O2 + IC3H7O2 => TC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 1351 reaction('TC4H9O2 + HO2 => TC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2_R \A \N \EA # ______________________________________________________________________________ # Reaction 1352 reaction('IC4H9O2 + CH3 <=> IC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1353 reaction('IC4H9O2 + C2H5 <=> IC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1354 reaction('IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1355 reaction('IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1356 reaction('IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1357 reaction('IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1358 reaction('IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1359 reaction('IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1360 reaction('IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1361 reaction('IC4H9O2 + C4H71-3 <=> IC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1362 reaction('IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1363 reaction('TC4H9O2 + CH3 <=> TC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1364 reaction('TC4H9O2 + C2H5 <=> TC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1365 reaction('TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1366 reaction('TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1367 reaction('TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1368 reaction('TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1369 reaction('TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1370 reaction('TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1371 reaction('TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1372 reaction('TC4H9O2 + C4H71-3 <=> TC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # ============================================================================== # \SUBSPECIES: \IC4H9O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1373 reaction('IC4H9O2H <=> IC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1374 reaction('IC4H9O2 + HO2 <=> IC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: # Reaction 1375 reaction('IC4H9O2 + H2O2 <=> IC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1376 reaction('IC4H9O2 + H2 <=> IC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 # Reaction 1377 reaction('IC4H9O2 + CH4 <=> IC4H9O2H + CH3', [1.130000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1378 reaction('IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1379 reaction('IC4H9O2 + CH2O <=> IC4H9O2H + HCO', [1.300000e+11, 0.0, 9000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1380 reaction('IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1381 reaction('IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 # Reaction 1382 reaction('IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1383 reaction('IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH', [4.200000e+12, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1384 reaction('IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1385 reaction('IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1386 reaction('IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1387 reaction('IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1388 reaction('IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1389 reaction('IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # ============================================================================== # \SUBSPECIES: \TC4H9O2H # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1390 reaction('TC4H9O2H <=> TC4H9O + OH', [5.950000e+15, 0.0, 42540.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1391 reaction('TC4H9O2 + CH4 <=> TC4H9O2H + CH3', [1.130000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1392 reaction('TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1393 reaction('TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1394 reaction('TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1395 reaction('TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1396 reaction('TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1397 reaction('TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH', [4.200000e+12, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1398 reaction('TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1399 reaction('TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1400 reaction('TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 # Reaction 1401 reaction('TC4H9O2 + HO2 <=> TC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: # Reaction 1402 reaction('TC4H9O2 + H2O2 <=> TC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1403 reaction('TC4H9O2 + CH2O <=> TC4H9O2H + HCO', [1.300000e+11, 0.0, 9000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1404 reaction('TC4H9O2 + C2H4 <=> TC4H9O2H + C2H3', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 1405 reaction('TC4H9O2 + H2 <=> TC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 # Reaction 1406 reaction('TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \IC4H10 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \IC4H8 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1407 reaction('IC4H8 <=> IC4H7-I1 + H', [7.710000e+69, -16.09, 140000.0]) # AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION # Reaction 1408 pdep_arrhenius('IC4H8 <=> C3H5-T + CH3', [(0.1, 'atm'), 1.260000e+94, -22.99, 134024.0], [(1.0, 'atm'), 6.760000e+93, -22.51, 137933.0], [(3.5, 'atm'), 3.140000e+90, -21.37, 137866.0], [(10.0, 'atm'), 9.200000e+85, -19.94, 136498.0], [(35.0, 'atm'), 6.050000e+78, -17.76, 133437.0], [(100.0, 'atm'), 4.870000e+71, -15.65, 129919.0]) # AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION # Reaction 1409 pdep_arrhenius('IC4H8 <=> IC4H7 + H', [(0.1, 'atm'), 7.510000e+95, -23.38, 129214.0], [(1.0, 'atm'), 3.590000e+88, -20.99, 127813.0], [(3.5, 'atm'), 2.960000e+82, -19.12, 125456.0], [(10.0, 'atm'), 2.130000e+76, -17.27, 122629.0], [(35.0, 'atm'), 1.130000e+68, -14.82, 118416.0], [(100.0, 'atm'), 4.730000e+60, -12.66, 114404.0]) # AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1410 reaction('IC4H8 + OH <=> IC4H7 + H2O', [4.395017e+04, 2.67841, -827.103]) # Reaction 1411 reaction('IC4H8 + OH <=> IC4H7-I1 + H2O', [1.093009e+04, 2.81477, 1114.19989]) # AUTHOR: !REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY ! MULTIPLY BY 2 FROM THE CALCULATION # Reaction 1412 reaction('IC4H8 + O2 <=> IC4H7 + HO2', [3.120000e+13, 0.0, 37450.0]) # AUTHOR: !REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. INCREASED BY 40% AT 800-1000 K. # Reaction 1413 reaction('IC4H8 + O2 <=> IC4H7-I1 + HO2', [2.000000e+13, 0.0, 62270.0]) # AUTHOR: !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732. # Reaction 1414 reaction('IC4H8 + H <=> IC4H7 + H2', [7.290000e+05, 2.455, 4361.2]) # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1415 reaction('IC4H8 + H <=> IC4H7-I1 + H2', [8.621000e+02, 3.25, 12166.98]) # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1416 reaction('IC4H8 + O <=> IC4H7 + OH', [1.050000e+12, 0.7, 5884.0]) # AUTHOR: !REF: ANALOGY WITH C2H4 # Reaction 1417 reaction('IC4H8 + O <=> IC4H7-I1 + OH', [1.200000e+11, 0.7, 8959.1]) # AUTHOR: !REF: ANALOGY WITH C2H4 # Reaction 1418 reaction('IC4H8 + HO2 <=> IC4H7 + H2O2', [2.920000e-01, 4.12, 12802.0]) # AUTHOR: !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) # Reaction 1419 reaction('IC4H8 + HO2 <=> IC4H7-I1 + H2O2', [9.703894e+04, 2.54892, 24733.17153]) # AUTHOR: !REF: C3 NUIG CALCULATION J.MENDES # Reaction 1420 reaction('IC4H8 + CH3 <=> IC4H7 + CH4', [3.200000e+12, 0.0, 10000.0]) # AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. # Reaction 1421 reaction('IC4H8 + CH3 <=> IC4H7-I1 + CH4', [2.000000e+12, 0.0, 15000.0]) # AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. # Reaction 1422 reaction('IC4H8 + CH3O <=> IC4H7 + CH3OH', [1.680000e+11, 0.0, 2600.0]) # AUTHOR: !REF: ANALOGY TO C3H6+CH3O # Reaction 1423 reaction('IC4H8 + C3H5-A <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 # Reaction 1424 reaction('IC4H8 + C3H5-S <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 # Reaction 1425 reaction('IC4H8 + C3H5-T <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 # Reaction 1426 reaction('IC4H8 + CH3O2 <=> IC4H7 + CH3O2H', [1.540000e-01, 4.403, 13547.2]) # AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 # Reaction 1427 reaction('IC4H8 + CH3CO3 <=> IC4H7 + CH3CO3H', [1.540000e-01, 4.403, 13547.2]) # AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 # Reaction 1428 reaction('IC4H8 + O2CHO <=> IC4H7 + HO2CHO', [1.928000e+04, 2.6, 13910.0]) # AUTHOR: !REF:ANALOGY WITH RH+RO2 --> R+RO2H # Reaction 1429 reaction('IC4H9O2 + IC4H8 <=> IC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1430 reaction('TC4H9O2 + IC4H8 <=> TC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1431 reaction('PC4H9O2 + IC4H8 <=> PC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1432 reaction('SC4H9O2 + IC4H8 <=> SC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1433 reaction('IC3H7O2 + IC4H8 <=> IC3H7O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1434 reaction('NC3H7O2 + IC4H8 <=> NC3H7O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1435 reaction('IC4H7O + IC4H8 <=> IC4H7OH + IC4H7', [2.700000e+11, 0.0, 4000.0]) # AUTHOR: !REF:PITZ ESTIMATE # Reaction 1436 reaction('IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1437 pdep_arrhenius('IC4H7 <=> IC4H7-I1', [(0.1, 'atm'), 1.300000e+55, -14.53, 73800.0], [(1.0, 'atm'), 5.000000e+51, -13.02, 73300.0], [(10.0, 'atm'), 9.700000e+48, -11.73, 73700.0], [(100.0, 'atm'), 4.860000e+44, -9.84, 73400.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 # Reaction 1438 reaction('C3H4-A + CH3 <=> IC4H7', [4.020970e+04, 2.5, 8847.5]) # \AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY # ______________________________________________________________________________ # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1439 pdep_arrhenius('IC4H7 + HO2 <=> IC4H7O + OH', [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1440 pdep_arrhenius('IC4H7 + HO2 <=> IC4H7OOH', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 1.440000e+32, -6.01, 6053.6]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1441 pdep_arrhenius('IC4H7 + HO2 <=> IC3H5CHO + H2O', [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1442 pdep_arrhenius('IC4H7OOH <=> IC3H5CHO + H2O', [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1443 pdep_arrhenius('IC4H7OOH <=> IC4H7O + OH', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1444 pdep_arrhenius('IC4H7O <=> C3H5-T + CH2O', [(0.001, 'atm'), 7.260000e+06, 0.182, 17815.5], [(0.01, 'atm'), 6.970000e+16, -2.5, 20878.7], [(0.1, 'atm'), 6.640000e+23, -4.23, 23565.0], [(1.0, 'atm'), 1.070000e+26, -4.56, 24622.9], [(10.0, 'atm'), 6.500000e+29, -5.37, 26645.0], [(100.0, 'atm'), 4.630000e+31, -5.59, 28915.3], [(1000.0, 'atm'), 8.520000e+25, -3.61, 27863.4]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1445 pdep_arrhenius('IC4H7O <=> IC3H5OCH2', [(0.001, 'atm'), 3.170000e+20, -4.15, 12121.3], [(0.01, 'atm'), 4.790000e+24, -5.03, 14606.1], [(0.1, 'atm'), 1.900000e+26, -5.16, 16124.4], [(1.0, 'atm'), 1.510000e+28, -5.4, 18165.4], [(10.0, 'atm'), 2.420000e+28, -5.17, 19691.2], [(100.0, 'atm'), 5.570000e+24, -3.86, 19395.2], [(1000.0, 'atm'), 1.350000e+18, -1.73, 17386.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1446 pdep_arrhenius('IC4H7O <=> IC3H6CHO', [(0.001, 'atm'), 5.250000e-49, 15.5, -15639.9], [(0.01, 'atm'), 1.460000e-88, 27.6, -35995.0], [(0.1, 'atm'), 4.440000e-22, 8.38, -3819.0], [(1.0, 'atm'), 6.230000e+12, -1.44, 10829.2], [(10.0, 'atm'), 3.480000e+42, -9.91, 25297.9], [(100.0, 'atm'), 1.880000e+38, -8.16, 25974.5], [(1000.0, 'atm'), 1.670000e+21, -2.74, 20337.7]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1447 pdep_arrhenius('IC4H7O <=> IC3H5CHO + H', [(0.001, 'atm'), 3.000000e+15, -2.31, 14667.9], [(0.01, 'atm'), 1.500000e+22, -3.96, 18283.0], [(0.1, 'atm'), 1.950000e+23, -3.99, 19143.3], [(1.0, 'atm'), 1.150000e+25, -4.24, 20311.2], [(10.0, 'atm'), 1.760000e+28, -4.89, 22765.2], [(100.0, 'atm'), 1.410000e+27, -4.28, 23770.6], [(1000.0, 'atm'), 2.570000e+20, -2.06, 22040.1]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1448 pdep_arrhenius('IC4H7O <=> C3H6 + HCO', [(0.001, 'atm'), 6.620000e+16, -2.84, 13197.0], [(0.01, 'atm'), 1.260000e+20, -3.53, 15469.2], [(0.1, 'atm'), 2.130000e+21, -3.64, 16584.5], [(1.0, 'atm'), 1.070000e+24, -4.16, 18985.0], [(10.0, 'atm'), 8.420000e+25, -4.4, 22382.6], [(100.0, 'atm'), 1.860000e+21, -2.73, 23658.8], [(1000.0, 'atm'), 4.750000e+08, 1.14, 20922.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1449 pdep_arrhenius('IC3H5OCH2 <=> C3H5-T + CH2O', [(0.001, 'atm'), 3.300000e+09, -0.638, 19747.8], [(0.01, 'atm'), 3.360000e+21, -3.9, 23945.2], [(0.1, 'atm'), 2.910000e+29, -5.9, 27249.7], [(1.0, 'atm'), 1.830000e+34, -6.94, 30690.4], [(10.0, 'atm'), 9.720000e+33, -6.5, 33002.5], [(100.0, 'atm'), 2.680000e+27, -4.26, 33305.6], [(1000.0, 'atm'), 8.810000e+14, -0.326, 31553.1]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1450 pdep_arrhenius('IC3H5OCH2 <=> IC3H6CHO', [(0.001, 'atm'), 8.010000e-92, 27.8, -37321.2], [(0.01, 'atm'), 7.780000e-11, 3.7, -2766.9], [(0.1, 'atm'), 5.110000e+15, -2.76, 15937.6], [(1.0, 'atm'), 4.480000e+25, -5.2, 21532.2], [(10.0, 'atm'), 3.970000e+34, -7.41, 28116.9], [(100.0, 'atm'), 5.620000e+22, -3.56, 25806.7], [(1000.0, 'atm'), 2.510000e+20, -2.63, 29288.4]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1451 pdep_arrhenius('IC3H5OCH2 <=> IC3H5CHO + H', [(0.001, 'atm'), 4.930000e+24, -5.05, 20108.4], [(0.01, 'atm'), 2.140000e+28, -5.8, 22219.4], [(0.1, 'atm'), 1.930000e+32, -6.64, 25108.2], [(1.0, 'atm'), 8.600000e+34, -7.11, 28209.1], [(10.0, 'atm'), 2.170000e+34, -6.64, 30647.6], [(100.0, 'atm'), 4.170000e+28, -4.71, 31231.9], [(1000.0, 'atm'), 3.980000e+18, -1.62, 30129.8]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1452 pdep_arrhenius('IC3H5OCH2 <=> C3H6 + HCO', [(0.001, 'atm'), 8.230000e+26, -5.84, 19356.9], [(0.01, 'atm'), 1.320000e+29, -6.21, 21293.6], [(0.1, 'atm'), 3.470000e+32, -6.96, 24197.3], [(1.0, 'atm'), 1.440000e+36, -7.76, 28007.8], [(10.0, 'atm'), 9.720000e+37, -8.02, 32394.6], [(100.0, 'atm'), 2.430000e+31, -5.81, 34295.8], [(1000.0, 'atm'), 3.730000e+14, -0.726, 32008.3]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1453 pdep_arrhenius('IC3H6CHO <=> C3H5-T + CH2O', [(0.001, 'atm'), 6.890000e-69, 21.5, 2638.0], [(0.01, 'atm'), 5.340000e-33, 11.1, 16749.1], [(0.1, 'atm'), 6.110000e+26, -6.01, 44116.7], [(1.0, 'atm'), 8.040000e+35, -8.31, 46919.7], [(10.0, 'atm'), 5.520000e+40, -9.19, 50508.7], [(100.0, 'atm'), 5.850000e+35, -7.18, 52038.4], [(1000.0, 'atm'), 1.930000e+19, -1.94, 48440.0]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1454 pdep_arrhenius('IC3H6CHO <=> IC3H5CHO + H', [(0.001, 'atm'), 1.610000e+10, -1.24, 32371.3], [(0.01, 'atm'), 5.840000e+15, -2.61, 32878.4], [(0.1, 'atm'), 3.640000e+23, -4.6, 34275.3], [(1.0, 'atm'), 7.580000e+31, -6.63, 37895.4], [(10.0, 'atm'), 2.860000e+32, -6.3, 39990.7], [(100.0, 'atm'), 1.570000e+23, -3.14, 38011.7], [(1000.0, 'atm'), 4.520000e+12, 0.214, 34570.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1455 pdep_arrhenius('IC3H6CHO <=> C3H6 + HCO', [(0.001, 'atm'), 2.900000e+32, -7.24, 25687.5], [(0.01, 'atm'), 5.300000e+33, -7.28, 27100.6], [(0.1, 'atm'), 2.000000e+35, -7.41, 29027.3], [(1.0, 'atm'), 1.010000e+34, -6.7, 30018.1], [(10.0, 'atm'), 9.760000e+27, -4.63, 28923.9], [(100.0, 'atm'), 2.110000e+19, -1.85, 26239.8], [(1000.0, 'atm'), 1.590000e+13, 0.063, 24086.3]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1456 pdep_arrhenius('C3H5-T + CH2O <=> IC3H5CHO + H', [(0.001, 'atm'), 2.600000e+04, 2.26, 1510.3], [(0.01, 'atm'), 5.130000e+04, 2.17, 1675.5], [(0.1, 'atm'), 3.990000e+05, 1.91, 2218.3], [(1.0, 'atm'), 1.750000e+07, 1.45, 3428.0], [(10.0, 'atm'), 1.350000e+09, 0.933, 5173.0], [(100.0, 'atm'), 2.240000e+11, 0.357, 8001.3], [(1000.0, 'atm'), 6.010000e+05, 2.09, 7895.6]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1457 pdep_arrhenius('C3H5-T + CH2O <=> C3H6 + HCO', [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # ______________________________________________________________________________ # \REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1458 pdep_arrhenius('IC4H7 + CH3O2 <=> IC4H7O + CH3O', [(0.01, 'atm'), 3.330000e+12, -0.158, -1417.0], [(0.1, 'atm'), 1.660000e+14, -0.642, -349.1], [(1.0, 'atm'), 2.595000e+17, -1.52, 2379.2], [(10.0, 'atm'), 9.780000e+14, -0.684, 3615.3], [(100.0, 'atm'), 5.470000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 # Reaction 1459 pdep_arrhenius('IC4H7 + CH3O2 <=> IC4H7OOCH3', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 3.400000e+29, -5.28, 4539.8]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 # Reaction 1460 pdep_arrhenius('IC4H7OOCH3 <=> IC4H7O + CH3O', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 2.560000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 # ______________________________________________________________________________ # \REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1461 pdep_arrhenius('IC4H7O2 + IC4H7 <=> IC4H7O + IC4H7O', [(0.01, 'atm'), 2.550000e+12, -0.158, -1417.0], [(0.1, 'atm'), 1.250000e+14, -0.642, -349.1], [(1.0, 'atm'), 1.940000e+17, -1.52, 2379.2], [(10.0, 'atm'), 7.330000e+14, -0.684, 3615.3], [(100.0, 'atm'), 4.100000e+03, 2.74, 1144.4]) # \AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 # Reaction 1462 pdep_arrhenius('IC4H7O2 + IC4H7 <=> IC4H7OOIC4H7', [(0.01, 'atm'), 4.780000e+30, -7.23, 1336.2], [(0.1, 'atm'), 1.580000e+42, -10.3, 5568.9], [(1.0, 'atm'), 2.580000e+44, -10.6, 7851.5], [(10.0, 'atm'), 6.980000e+36, -7.92, 6497.9], [(100.0, 'atm'), 3.600000e+31, -6.01, 6053.6]) # \AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 # Reaction 1463 pdep_arrhenius('IC4H7OOIC4H7 <=> IC4H7O + IC4H7O', [(0.01, 'atm'), 3.730000e+57, -13.9, 54266.9], [(0.1, 'atm'), 4.500000e+53, -12.4, 54193.8], [(1.0, 'atm'), 8.400000e+45, -9.81, 52468.5], [(10.0, 'atm'), 5.980000e+35, -6.54, 49429.0], [(100.0, 'atm'), 3.200000e+26, -3.61, 46333.1]) # \AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 # ______________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1464 reaction('IC4H7 + NC3H7O2 <=> IC4H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1465 reaction('IC4H7 + PC4H9O2 <=> IC4H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1466 reaction('IC4H7 + SC4H9O2 <=> IC4H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1467 reaction('IC4H7 + IC3H7O2 <=> IC4H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # Reaction 1468 reaction('IC4H7 + TC4H9O2 <=> IC4H7O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA # ______________________________________________________________________________ # Reaction 1469 pdep_arrhenius('IC4H7 + IC4H7 <=> C3H4-A + AC5H10', [(1.0, 'atm'), 4.100000e+40, -9.3, 12470.0], [(4.0, 'atm'), 3.410000e+32, -6.8, 9180.0], [(10.0, 'atm'), 1.260000e+28, -5.5, 7410.0]) # \AUTHOR: \REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 # Reaction 1470 pdep_arrhenius('IC4H7 + IC4H7 <=> H15DE25DM', [(0.039, 'atm'), 3.270000e+64, -15.935, 20230.0], [(0.078, 'atm'), 7.500000e+59, -14.49, 18600.0], [(0.156, 'atm'), 1.140000e+55, -12.995, 16700.0]) # AUTHOR: ! ANALOGY FROM PROPENE, DEVIDED BY 2.3 # Reaction 1471 reaction('H15DE25DM + H <=> H15DE25DM-S + H2', [1.420000e+06, 2.315165407, 2075.955844]) # \AUTHOR: !\REF: # Reaction 1472 reaction('H15DE25DM + O2 <=> H15DE25DM-S + HO2', [4.000000e+14, 0.0, 38890.0]) # \AUTHOR: !\REF: # Reaction 1473 reaction('H15DE25DM + O <=> H15DE25DM-S + OH', [1.592430e+11, 0.7, 13.0]) # \AUTHOR: !\REF: # Reaction 1474 reaction('H15DE25DM + OH <=> H15DE25DM-S + H2O', [8.950000e+04, 2.636965672, -6.0]) # \AUTHOR: !\REF: # Reaction 1475 reaction('H15DE25DM + HO2 <=> H15DE25DM-S + H2O2', [1.000000e+00, 3.887366896, 9386.357213]) # \AUTHOR: !\REF: # Reaction 1476 reaction('H15DE25DM + CH3 <=> H15DE25DM-S + CH4', [1.000000e+00, 3.649020008, 3374.05195]) # \AUTHOR: !\REF: # Reaction 1477 reaction('H15DE25DM + H <=> H15DE25DM-A + H2', [7.290000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: # Reaction 1478 reaction('H15DE25DM + O2 <=> H15DE25DM-A + HO2', [1.860000e+09, 1.301, 40939.0]) # \AUTHOR: !\REF: # Reaction 1479 reaction('H15DE25DM + O <=> H15DE25DM-A + OH', [1.050000e+12, 0.7, 5884.0]) # \AUTHOR: !\REF: # Reaction 1480 reaction('H15DE25DM + OH <=> H15DE25DM-A + H2O', [2.530000e+05, 2.46, 729.44]) # \AUTHOR: !\REF: # Reaction 1481 reaction('H15DE25DM + HO2 <=> H15DE25DM-A + H2O2', [2.920000e-01, 4.12, 12802.0]) # \AUTHOR: !\REF: # Reaction 1482 reaction('H15DE25DM + CH3 <=> H15DE25DM-A + CH4', [4.420000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 1483 reaction('C3H5-T + B13DE2M <=> H15DE25DM-S', [7.070000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF:C ZHOU ESTIMATEDG # Reaction 1484 reaction('C3H4-A + AC5H9-D <=> H15DE25DM-A', [2.840000e+04, 2.5, 8847.5]) # \AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY # Reaction 1485 reaction('H15DE25DM-S + HO2 <=> H15DE25DM-SO + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 1486 reaction('IC3H5CHO + IC4H7 <=> H15DE25DM-SO', [2.500000e+10, 0.0, 6329.74]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 # Reaction 1487 reaction('C3H5-T + IC4H7CHO <=> H15DE25DM-SO', [2.500000e+10, 0.0, 15526.42]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 # Reaction 1488 reaction('IC4H7CHO + OH => CH2CHO + C3H4-A + H2O', [5.064000e+07, 2.46, 729.44]) # \AUTHOR: !\REF: # Reaction 1489 reaction('H15DE25DM-A + HO2 <=> H15DE25DM-AO + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: THE SAME AS ALLYL+HO2 # Reaction 1490 reaction('H15DE2M-T + CH2O <=> H15DE25DM-AO', [2.500000e+10, 0.0, 4786.58]) # \AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 # Reaction 1491 reaction('IC4H7 + C3H4-A <=> H15DE2M-T', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 # ______________________________________________________________________________ # \REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1492 reaction('IC4H7-I1 + H <=> C3H4-A + CH4', [3.333000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). # Reaction 1493 reaction('IC4H7-I1 + H <=> C3H4-P + CH4', [3.340000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 1494 reaction('IC4H7-I1 + O <=> C3H6 + HCO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 1495 reaction('IC4H7-I1 + OH => C3H6 + HCO + H', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 1496 reaction('IC4H7-I1 + HO2 => C3H6 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 1497 reaction('IC4H7-I1 + HCO <=> IC4H8 + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 1498 reaction('IC4H7-I1 + CH3 <=> C3H4-P + C2H6', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1499 reaction('IC4H7-I1 + O2 <=> CH3COCH3 + HCO', [3.100000e+31, -5.944, 5748.4]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN # Reaction 1500 reaction('IC4H7-I1 + O2 <=> TC3H6CHO + O', [5.380000e+18, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN # Reaction 1501 reaction('IC4H7-I1 + O2 <=> IC3H5CHO + OH', [2.700000e+19, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN # ______________________________________________________________________________ # \REACTIONCLASS: \RA_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1502 reaction('IC4H7 + O2 <=> IC4H7O2', [1.090000e+10, 0.56725, 2290.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1503 reaction('IC4H7 + O <=> IC3H5CHO + H', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # Reaction 1504 reaction('IC4H7O2 <=> IC4H6OOH-I', [1.410000e+05, 1.83586, 19820.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1505 reaction('IC4H7O2 <=> CCYCCOOC-T1', [1.190000e+08, 0.80412, 28020.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1506 reaction('IC4H7O2 <=> C2CYCOOC-I1', [1.070000e+08, 0.89161, 29720.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1507 reaction('IC4H7O2 <=> IC4H7O + O', [1.820000e+14, 0.0, 60620.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1508 reaction('IC4H7O2 <=> IC3H5CHO + OH', [1.520000e+09, 1.02524, 39460.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 1509 reaction('IC4H6OOH-I <=> CVCYCCOC + OH', [6.820000e+12, -0.34545, 42140.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1510 reaction('IC4H6OOH-I <=> C3H4-A + CH2O2H', [1.180000e+12, 0.91203, 51390.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1511 reaction('IC4H6OOH-I <=> IC3H5CHO + OH', [2.420000e+09, 0.8739, 54090.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1512 reaction('CCYCCOOC-T1 <=> CCYC2OCO', [4.560000e+11, 0.92729, 17470.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1513 reaction('CCYCCOOC-T1 <=> CCYCCOOC-I2', [3.560000e+13, 0.0, 38820.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1514 reaction('CCYCCOOC-I2 <=> CHOIC3H6O', [3.190000e+14, 0.0, 3000.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1515 reaction('C2CYCOOC-I1 <=> IC3H5OOCH2', [4.410000e+13, -0.22618, 18500.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1516 reaction('IC3H5OOCH2 <=> CH3COCH2 + CH2O', [1.410000e+10, 0.0, 1000.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1517 reaction('CHOIC3H6O <=> CH3CHCHO + CH2O', [4.300000e+12, 0.0, 9780.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1518 reaction('CCYC2OCO <=> CCYCCO-T1 + CH2O', [1.740000e+13, 0.0, 18150.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # Reaction 1519 reaction('C2CYCOOC-I1 <=> CCYC2OCO', [1.210000e+13, 0.1018, 20320.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. # ______________________________________________________________________________ # \REACTIONCLASS: \RAO2_RAO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1520 reaction('IC4H7O2 + IC4H7O2 => IC4H7O + IC4H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: ALKANES ESTIMATED # IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 # Reaction 1521 reaction('IC4H7O2 + IC4H8 <=> IC4H7 + IC4H7OOH', [1.460000e-01, 4.12, 12802.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 1522 pdep_arrhenius('IC4H8 + H <=> IC4H9', [(0.0013, 'atm'), 7.990000e+81, -23.161, 22239.0], [(0.04, 'atm'), 4.240000e+68, -18.427, 19665.0], [(1.0, 'atm'), 1.040000e+49, -11.5, 15359.0], [(10.0, 'atm'), 6.200000e+41, -8.892, 14637.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ # Reaction 1523 pdep_arrhenius('IC4H8 + H <=> IC4H9', [(0.0013, 'atm'), 1.850000e+26, -5.83, 3865.8], [(0.04, 'atm'), 2.820000e+30, -6.49, 5470.8], [(1.0, 'atm'), 3.780000e+28, -5.57, 5625.1], [(10.0, 'atm'), 1.460000e+25, -4.28, 5247.8], [(100.0, 'atm'), 4.220000e+27, -4.39, 9345.8], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K # Reaction 1524 pdep_arrhenius('IC4H8 + H <=> TC4H9', [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1525 pdep_arrhenius('IC4H8 + H <=> TC4H9', [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR # Reaction 1526 pdep_arrhenius('IC4H8 + H <=> C3H6 + CH3', [(0.0013, 'atm'), 5.130000e+08, 1.35, 2542.0], [(0.04, 'atm'), 2.630000e+10, 0.87, 3599.6], [(1.0, 'atm'), 8.900000e+11, 0.47, 5431.1], [(10.0, 'atm'), 3.080000e+22, -2.6, 12898.0], [(100.0, 'atm'), 4.400000e+22, -2.42, 16500.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1527 pdep_arrhenius('IC4H8 + H <=> C3H6 + CH3', [(0.0013, 'atm'), 7.700000e+02, 1.35, 2542.0], [(0.04, 'atm'), 3.940000e+04, 0.87, 3599.6], [(1.0, 'atm'), 1.340000e+06, 0.47, 5431.1], [(10.0, 'atm'), 4.130000e+04, 2.52, 3679.1], [(100.0, 'atm'), 8.370000e+02, 2.91, 3980.9], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1528 reaction('IC4H8 + HO2 <=> TC4H9O2', [1.040000e-01, 3.45, 4338.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) # Reaction 1529 reaction('IC4H8 + HO2 <=> IC4H8O2H-T', [1.640000e+04, 2.43, 8300.0]) # \AUTHOR: !\ REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. # Reaction 1530 pdep_arrhenius('IC4H8 + HO2 <=> TC4H8O2H-I', [(0.013, 'atm'), 6.670000e+14, -2.14, 14188.0], [(0.9869, 'atm'), 6.250000e+06, 0.64, 9073.0], [(9.869, 'atm'), 7.960000e+06, 0.82, 8771.0], [(98.69, 'atm'), 2.050000e+13, -0.82, 12919.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) # Reaction 1531 pdep_arrhenius('IC4H8 + HO2 <=> IC4H8O + OH', [(0.013, 'atm'), 1.180000e+04, 2.29, 11321.0], [(0.9869, 'atm'), 5.300000e+04, 2.1, 11797.0], [(9.869, 'atm'), 1.470000e+09, 0.83, 14808.0], [(98.69, 'atm'), 1.960000e+17, -1.45, 21195.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) # Reaction 1532 pdep_arrhenius('TC4H8O2H-I <=> IC4H8O + OH', [(0.013, 'atm'), 5.230000e+17, -2.97, 8215.0], [(0.9869, 'atm'), 4.390000e+22, -3.9, 11424.0], [(9.869, 'atm'), 4.000000e+25, -4.5, 13952.0], [(98.69, 'atm'), 1.210000e+27, -4.66, 16324.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 1533 reaction('IC4H8 + O <=> IC3H7 + HCO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 1534 reaction('IC4H8 + O => CH2CO + CH3 + CH3', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # Reaction 1535 reaction('IC4H8 + O => IC3H6CO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 1536 pdep_arrhenius('IC4H8 + OH <=> IC4H7OH + H', [(0.0013, 'atm'), 2.670000e+13, 0.05, 10611.0], [(0.01, 'atm'), 2.750000e+13, 0.05, 10623.0], [(0.013, 'atm'), 2.870000e+13, 0.04, 10634.0], [(0.025, 'atm'), 1.590000e+14, -0.16, 11125.0], [(0.1, 'atm'), 3.100000e+14, -0.22, 11407.0], [(0.1315, 'atm'), 3.780000e+14, -0.24, 11458.0], [(1.0, 'atm'), 9.150000e+07, 1.42, 10087.0], [(10.0, 'atm'), 3.660000e+05, 2.14, 10410.0], [(100.0, 'atm'), 8.190000e+02, 2.84, 10481.0]) # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1537 pdep_arrhenius('IC4H8 + OH <=> SC3H5OH + CH3', [(0.0013, 'atm'), 5.160000e+05, 1.65, 1233.0], [(0.01, 'atm'), 7.280000e+03, 2.1, 1162.0], [(0.013, 'atm'), 8.160000e+02, 2.48, 1128.0], [(0.025, 'atm'), 1.150000e+02, 2.8, 1152.0], [(0.1, 'atm'), 5.600000e+00, 3.21, 1208.0], [(0.1315, 'atm'), 3.080000e+00, 3.29, 1216.0], [(1.0, 'atm'), 4.520000e+03, 2.5, 3238.0], [(10.0, 'atm'), 9.640000e+18, -1.74, 13107.0], [(100.0, 'atm'), 1.320000e-01, 3.7, 3665.0]) # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1538 pdep_arrhenius('IC4H8 + OH <=> IC3H5OH + CH3', [(0.0013, 'atm'), 2.060000e+06, 1.65, 1233.0], [(0.01, 'atm'), 2.910000e+04, 2.1, 1162.0], [(0.013, 'atm'), 3.260000e+03, 2.48, 1128.0], [(0.025, 'atm'), 4.610000e+02, 2.8, 1152.0], [(0.1, 'atm'), 2.240000e+01, 3.21, 1208.0], [(0.1315, 'atm'), 1.230000e+01, 3.29, 1216.0], [(1.0, 'atm'), 1.810000e+04, 2.5, 3238.0], [(10.0, 'atm'), 3.860000e+19, -1.74, 13107.0], [(100.0, 'atm'), 5.280000e-01, 3.7, 3665.0]) # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1539 pdep_arrhenius('IC4H8 + OH <=> SC4H7OH-I + H', [(0.0013, 'atm'), 2.870000e+00, 2.92, 625.0], [(0.01, 'atm'), 4.840000e-01, 2.98, 704.0], [(0.013, 'atm'), 3.130000e-01, 3.04, 721.0], [(0.025, 'atm'), 9.330000e-03, 3.62, 677.0], [(0.1, 'atm'), 4.640000e-05, 4.48, 687.0], [(0.1315, 'atm'), 2.710000e-05, 4.56, 707.0], [(1.0, 'atm'), 7.650000e-07, 5.05, 874.0], [(10.0, 'atm'), 2.640000e+15, -0.8, 12728.0], [(100.0, 'atm'), 4.870000e-04, 4.32, 4020.0]) # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1540 pdep_arrhenius('IC4H8 + OH <=> CH3COCH3 + CH3', [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], [(0.1, 'atm'), 7.830000e-01, 3.1, -919.0], [(0.1315, 'atm'), 3.070000e-01, 3.22, -946.0], [(1.0, 'atm'), 3.160000e-04, 4.05, -1144.0], [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1541 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-IT', [(0.0013, 'atm'), 2.300000e+78, -20.7, 32402.0], [(0.01, 'atm'), 2.740000e+77, -20.0, 33874.0], [(0.013, 'atm'), 1.070000e+76, -19.58, 32874.0], [(0.025, 'atm'), 3.680000e+73, -18.79, 31361.0], [(0.1, 'atm'), 1.040000e+68, -17.01, 27909.0], [(0.1315, 'atm'), 7.230000e+66, -16.64, 27162.0], [(1.0, 'atm'), 1.950000e+59, -14.17, 23079.0], [(10.0, 'atm'), 7.580000e+53, -12.23, 22976.0], [(100.0, 'atm'), 1.430000e+48, -10.23, 23772.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1542 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-IT', [(0.0013, 'atm'), 6.410000e+59, -15.84, 11594.0], [(0.01, 'atm'), 7.280000e+59, -15.51, 12898.0], [(0.013, 'atm'), 2.790000e+59, -15.34, 12913.0], [(0.025, 'atm'), 2.650000e+58, -14.93, 12936.0], [(0.1, 'atm'), 1.350000e+56, -14.04, 12945.0], [(0.1315, 'atm'), 3.980000e+55, -13.85, 12887.0], [(1.0, 'atm'), 1.550000e+50, -12.04, 11493.0], [(10.0, 'atm'), 6.410000e+41, -9.35, 8921.0], [(100.0, 'atm'), 2.300000e+32, -6.31, 6088.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1543 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-TI', [(0.0013, 'atm'), 2.140000e+59, -15.84, 11594.0], [(0.01, 'atm'), 2.430000e+59, -15.51, 12898.0], [(0.013, 'atm'), 9.300000e+58, -15.34, 12913.0], [(0.025, 'atm'), 8.830000e+57, -14.93, 12936.0], [(0.1, 'atm'), 4.500000e+55, -14.04, 12945.0], [(0.1315, 'atm'), 1.330000e+55, -13.85, 12887.0], [(1.0, 'atm'), 5.180000e+49, -12.04, 11493.0], [(10.0, 'atm'), 2.140000e+41, -9.35, 8921.0], [(100.0, 'atm'), 7.650000e+31, -6.31, 6088.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH # Reaction 1544 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-TI', [(0.0013, 'atm'), 7.680000e+77, -20.7, 32402.0], [(0.01, 'atm'), 9.130000e+76, -20.0, 33874.0], [(0.013, 'atm'), 3.550000e+75, -19.58, 32874.0], [(0.025, 'atm'), 1.230000e+73, -18.79, 31361.0], [(0.1, 'atm'), 3.450000e+67, -17.01, 27909.0], [(0.1315, 'atm'), 2.410000e+66, -16.64, 27162.0], [(1.0, 'atm'), 6.500000e+58, -14.17, 23079.0], [(10.0, 'atm'), 2.530000e+53, -12.23, 22976.0], [(100.0, 'atm'), 4.780000e+47, -10.23, 23772.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH # ______________________________________________________________________________ # \REACTIONCLASS: \ROH_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1545 pdep_arrhenius('IC4H8OH-IT + O2 <=> TQJC4H8OH', [(0.001, 'atm'), 1.050000e+114, -33.81, 24741.0], [(0.01, 'atm'), 2.130000e+114, -33.44, 26448.0], [(0.1, 'atm'), 1.620000e+110, -31.75, 26612.0], [(1.0, 'atm'), 6.000000e+101, -28.79, 25197.0], [(10.0, 'atm'), 5.360000e+89, -24.76, 22402.0], [(40.0, 'atm'), 1.550000e+81, -21.95, 20197.0], [(100.0, 'atm'), 1.510000e+75, -20.0, 18578.0], [(200.0, 'atm'), 3.160000e+70, -18.48, 17287.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1546 pdep_arrhenius('IC4H8OH-IT + O2 <=> IC4H7OH + HO2', [(0.001, 'atm'), 1.210000e+26, -5.09, 5755.0], [(0.01, 'atm'), 1.410000e+31, -6.55, 8781.0], [(0.1, 'atm'), 5.080000e+34, -7.53, 11702.0], [(1.0, 'atm'), 1.670000e+34, -7.27, 13418.0], [(10.0, 'atm'), 2.820000e+28, -5.41, 13318.0], [(40.0, 'atm'), 2.500000e+22, -3.52, 12314.0], [(100.0, 'atm'), 2.820000e+17, -1.99, 11286.0], [(200.0, 'atm'), 1.930000e+13, -0.71, 10340.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1547 pdep_arrhenius('IC4H8OH-IT + O2 <=> IC4H7OH + HO2', [(0.001, 'atm'), 2.450000e+21, -4.19, 6837.0], [(0.01, 'atm'), 1.400000e+30, -6.75, 11554.0], [(0.1, 'atm'), 9.110000e+39, -9.56, 17834.0], [(1.0, 'atm'), 5.160000e+42, -10.17, 22412.0], [(10.0, 'atm'), 6.070000e+32, -6.94, 22738.0], [(40.0, 'atm'), 3.880000e+20, -3.14, 20677.0], [(100.0, 'atm'), 3.320000e+10, -0.03, 18552.0], [(200.0, 'atm'), 1.220000e+02, 2.57, 16623.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1548 pdep_arrhenius('IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2', [(0.001, 'atm'), 1.260000e+25, -4.69, 5755.0], [(0.01, 'atm'), 1.440000e+30, -6.15, 8785.0], [(0.1, 'atm'), 4.780000e+33, -7.11, 11695.0], [(1.0, 'atm'), 1.400000e+33, -6.84, 13395.0], [(10.0, 'atm'), 2.120000e+27, -4.96, 13277.0], [(40.0, 'atm'), 1.780000e+21, -3.07, 12265.0], [(100.0, 'atm'), 1.970000e+16, -1.53, 11234.0], [(200.0, 'atm'), 1.320000e+12, -0.25, 10285.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1549 pdep_arrhenius('IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2', [(0.001, 'atm'), 3.220000e+23, -4.69, 5341.0], [(0.01, 'atm'), 4.800000e+28, -6.18, 8461.0], [(0.1, 'atm'), 1.710000e+32, -7.16, 11410.0], [(1.0, 'atm'), 1.530000e+32, -7.02, 13378.0], [(10.0, 'atm'), 5.550000e+29, -6.14, 15100.0], [(40.0, 'atm'), 1.720000e+26, -4.97, 15849.0], [(100.0, 'atm'), 4.460000e+21, -3.51, 15644.0], [(200.0, 'atm'), 5.060000e+16, -1.96, 14979.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1550 pdep_arrhenius('IC4H8OH-IT + O2 <=> TQC4H8OI', [(0.001, 'atm'), 6.360000e+104, -33.74, 22390.0], [(0.01, 'atm'), 7.960000e+103, -33.01, 22966.0], [(0.1, 'atm'), 6.990000e+96, -30.48, 20584.0], [(1.0, 'atm'), 1.040000e+88, -27.47, 16629.0], [(10.0, 'atm'), 3.130000e+96, -29.62, 20346.0], [(40.0, 'atm'), 2.790000e+105, -32.04, 24971.0], [(100.0, 'atm'), 4.640000e+109, -33.12, 27657.0], [(200.0, 'atm'), 2.060000e+111, -33.48, 29197.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1551 pdep_arrhenius('IC4H8OH-IT + O2 => CH3COCH3 + CH2O + OH', [(0.001, 'atm'), 3.030000e+37, -8.35, 6940.0], [(0.01, 'atm'), 1.070000e+42, -9.64, 9965.0], [(0.1, 'atm'), 9.220000e+43, -10.12, 12427.0], [(1.0, 'atm'), 1.140000e+42, -9.42, 13806.0], [(10.0, 'atm'), 1.800000e+38, -8.13, 15131.0], [(40.0, 'atm'), 1.610000e+34, -6.8, 15691.0], [(100.0, 'atm'), 7.000000e+29, -5.41, 15552.0], [(200.0, 'atm'), 3.740000e+25, -4.06, 15118.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1552 pdep_arrhenius('IC4H8OH-IT + O2 <=> QC4H7OHP', [(0.001, 'atm'), 1.180000e+118, -37.6, 26229.0], [(0.01, 'atm'), 1.910000e+131, -40.73, 34079.0], [(0.1, 'atm'), 5.810000e+138, -42.17, 40750.0], [(1.0, 'atm'), 5.050000e+134, -40.19, 43580.0], [(10.0, 'atm'), 2.070000e+117, -34.26, 41516.0], [(40.0, 'atm'), 1.710000e+101, -29.04, 38094.0], [(100.0, 'atm'), 1.250000e+89, -25.15, 35203.0], [(200.0, 'atm'), 2.980000e+79, -22.09, 32802.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1553 pdep_arrhenius('IC4H8OH-IT + O2 <=> CCY(CCO)COH + OH', [(0.001, 'atm'), 2.110000e+18, -2.87, 6870.0], [(0.01, 'atm'), 3.020000e+27, -5.54, 11842.0], [(0.1, 'atm'), 1.360000e+37, -8.29, 18165.0], [(1.0, 'atm'), 1.210000e+39, -8.66, 22517.0], [(10.0, 'atm'), 1.530000e+28, -5.13, 22530.0], [(40.0, 'atm'), 2.720000e+15, -1.16, 20283.0], [(100.0, 'atm'), 1.060000e+05, 2.06, 18044.0], [(200.0, 'atm'), 2.300000e-04, 4.73, 16037.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1554 pdep_arrhenius('IC4H8OH-IT + O2 <=> TQC4H7OHI', [(0.001, 'atm'), 1.760000e+53, -19.87, 9019.0], [(0.01, 'atm'), 4.680000e+67, -23.92, 11892.0], [(0.1, 'atm'), 2.070000e+91, -30.58, 17347.0], [(1.0, 'atm'), 2.840000e+100, -32.4, 20041.0], [(10.0, 'atm'), 1.160000e+115, -35.81, 27656.0], [(40.0, 'atm'), 4.870000e+123, -37.83, 33314.0], [(100.0, 'atm'), 7.950000e+124, -37.82, 35683.0], [(200.0, 'atm'), 4.580000e+122, -36.86, 36374.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1555 pdep_arrhenius('IC4H8OH-IT + O2 <=> C2CY(COC)OH + OH', [(0.001, 'atm'), 1.420000e+32, -6.95, 6210.0], [(0.01, 'atm'), 5.190000e+36, -8.24, 9233.0], [(0.1, 'atm'), 5.770000e+38, -8.76, 11715.0], [(1.0, 'atm'), 2.860000e+36, -7.95, 12823.0], [(10.0, 'atm'), 1.370000e+32, -6.51, 13646.0], [(40.0, 'atm'), 2.150000e+29, -5.56, 14541.0], [(100.0, 'atm'), 1.200000e+26, -4.51, 14778.0], [(200.0, 'atm'), 3.310000e+22, -3.37, 14606.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1556 pdep_arrhenius('TQJC4H8OH <=> IC4H7OH + HO2', [(0.001, 'atm'), 9.730000e+65, -18.5, 42975.0], [(0.01, 'atm'), 1.040000e+64, -17.25, 44419.0], [(0.1, 'atm'), 7.900000e+59, -15.59, 44504.0], [(1.0, 'atm'), 9.350000e+53, -13.49, 43566.0], [(10.0, 'atm'), 4.130000e+44, -10.39, 41279.0], [(40.0, 'atm'), 6.570000e+38, -8.49, 39745.0], [(100.0, 'atm'), 8.320000e+34, -7.23, 38675.0], [(200.0, 'atm'), 9.460000e+31, -6.28, 37849.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1557 pdep_arrhenius('TQJC4H8OH <=> IC4H7OH + HO2', [(0.001, 'atm'), 5.270000e+64, -18.0, 42872.0], [(0.01, 'atm'), 4.820000e+62, -16.74, 44284.0], [(0.1, 'atm'), 3.420000e+58, -15.07, 44348.0], [(1.0, 'atm'), 4.050000e+52, -12.97, 43402.0], [(10.0, 'atm'), 1.930000e+43, -9.88, 41120.0], [(40.0, 'atm'), 3.280000e+37, -7.99, 39593.0], [(100.0, 'atm'), 4.350000e+33, -6.74, 38527.0], [(200.0, 'atm'), 5.130000e+30, -5.79, 37706.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1558 pdep_arrhenius('TQJC4H8OH <=> TQC4H8OI', [(0.001, 'atm'), 3.780000e+50, -12.91, 31539.0], [(0.01, 'atm'), 1.420000e+45, -10.94, 30864.0], [(0.1, 'atm'), 1.500000e+40, -9.21, 29932.0], [(1.0, 'atm'), 3.120000e+35, -7.64, 28864.0], [(10.0, 'atm'), 2.730000e+29, -5.67, 27243.0], [(40.0, 'atm'), 8.880000e+25, -4.54, 26272.0], [(100.0, 'atm'), 4.600000e+23, -3.8, 25622.0], [(200.0, 'atm'), 9.080000e+21, -3.25, 25131.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1559 pdep_arrhenius('TQJC4H8OH <=> QC4H7OHP', [(0.001, 'atm'), 9.160000e+62, -18.02, 45297.0], [(0.01, 'atm'), 2.560000e+62, -17.1, 47393.0], [(0.1, 'atm'), 1.250000e+59, -15.61, 47984.0], [(1.0, 'atm'), 1.970000e+53, -13.49, 47281.0], [(10.0, 'atm'), 1.910000e+43, -10.15, 44926.0], [(40.0, 'atm'), 7.680000e+36, -8.05, 43267.0], [(100.0, 'atm'), 3.490000e+32, -6.64, 42089.0], [(200.0, 'atm'), 1.770000e+29, -5.57, 41173.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1560 pdep_arrhenius('TQJC4H8OH <=> TQC4H7OHI', [(0.001, 'atm'), 9.570000e+58, -15.99, 38293.0], [(0.01, 'atm'), 7.270000e+54, -14.25, 38593.0], [(0.1, 'atm'), 8.300000e+49, -12.44, 38031.0], [(1.0, 'atm'), 1.900000e+44, -10.51, 36905.0], [(10.0, 'atm'), 2.180000e+36, -7.9, 34865.0], [(40.0, 'atm'), 4.100000e+31, -6.36, 33581.0], [(100.0, 'atm'), 3.000000e+28, -5.35, 32704.0], [(200.0, 'atm'), 1.340000e+26, -4.59, 32035.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1561 pdep_arrhenius('TQC4H8OI => CH3COCH3 + CH2O + OH', [(0.001, 'atm'), 8.090000e+38, -9.91, 19096.0], [(0.01, 'atm'), 9.090000e+39, -9.93, 19135.0], [(0.1, 'atm'), 1.890000e+41, -10.02, 19407.0], [(1.0, 'atm'), 7.470000e+23, -4.1, 14658.0], [(10.0, 'atm'), 2.950000e+33, -6.75, 18685.0], [(40.0, 'atm'), 4.240000e+36, -7.56, 20307.0], [(100.0, 'atm'), 7.830000e+36, -7.54, 20747.0], [(200.0, 'atm'), 7.630000e+35, -7.17, 20641.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1562 pdep_arrhenius('QC4H7OHP <=> IC4H7OH + HO2', [(0.001, 'atm'), 3.290000e+57, -15.64, 28576.0], [(0.01, 'atm'), 9.650000e+58, -15.75, 29927.0], [(0.1, 'atm'), 2.190000e+50, -12.66, 28547.0], [(1.0, 'atm'), 1.670000e+49, -12.05, 29204.0], [(10.0, 'atm'), 7.080000e+40, -9.26, 27188.0], [(40.0, 'atm'), 1.320000e+30, -5.82, 24071.0], [(100.0, 'atm'), 1.150000e+30, -5.8, 24053.0], [(200.0, 'atm'), 1.120000e+30, -5.8, 24050.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1563 pdep_arrhenius('QC4H7OHP <=> CCY(CCO)COH + OH', [(0.001, 'atm'), 1.110000e+51, -12.97, 28497.0], [(0.01, 'atm'), 5.580000e+51, -12.87, 29529.0], [(0.1, 'atm'), 3.030000e+44, -10.28, 28326.0], [(1.0, 'atm'), 1.420000e+44, -9.98, 28986.0], [(10.0, 'atm'), 9.690000e+37, -7.93, 27491.0], [(40.0, 'atm'), 5.900000e+29, -5.3, 25095.0], [(100.0, 'atm'), 5.270000e+29, -5.29, 25081.0], [(200.0, 'atm'), 5.150000e+29, -5.28, 25078.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1564 pdep_arrhenius('TQC4H7OHI <=> C2CY(COC)OH + OH', [(0.001, 'atm'), 1.100000e+31, -7.21, 14640.0], [(0.01, 'atm'), 1.370000e+32, -7.24, 14716.0], [(0.1, 'atm'), 3.340000e+33, -7.35, 15127.0], [(1.0, 'atm'), 1.860000e+23, -3.68, 12864.0], [(10.0, 'atm'), 9.880000e+31, -6.23, 16040.0], [(40.0, 'atm'), 1.250000e+34, -6.78, 17056.0], [(100.0, 'atm'), 7.730000e+33, -6.67, 17176.0], [(200.0, 'atm'), 2.130000e+33, -6.45, 17170.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1565 pdep_arrhenius('TQC4H7OHI <=> SC4H7OH-I + HO2', [(0.001, 'atm'), 6.010000e+27, -7.27, 14658.0], [(0.01, 'atm'), 7.780000e+28, -7.3, 14733.0], [(0.1, 'atm'), 3.270000e+30, -7.48, 15191.0], [(1.0, 'atm'), 2.810000e+17, -2.82, 12336.0], [(10.0, 'atm'), 1.920000e+26, -5.22, 16146.0], [(40.0, 'atm'), 7.610000e+27, -5.49, 17483.0], [(100.0, 'atm'), 1.910000e+26, -4.86, 17429.0], [(200.0, 'atm'), 2.940000e+24, -4.18, 17285.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1566 pdep_arrhenius('IC4H8OH-TI + O2 <=> IQJC4H8OH', [(0.001, 'atm'), 3.340000e+111, -32.67, 25143.0], [(0.01, 'atm'), 4.840000e+107, -31.05, 25460.0], [(0.1, 'atm'), 2.410000e+100, -28.42, 24474.0], [(1.0, 'atm'), 4.550000e+89, -24.78, 22176.0], [(10.0, 'atm'), 1.140000e+76, -20.31, 18721.0], [(40.0, 'atm'), 9.250000e+66, -17.35, 16238.0], [(100.0, 'atm'), 6.200000e+60, -15.36, 14499.0], [(200.0, 'atm'), 1.300000e+56, -13.86, 13159.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1567 pdep_arrhenius('IC4H8OH-TI + O2 <=> IC3H6OHCHO + OH', [(0.001, 'atm'), 1.590000e+15, -1.63, 8947.0], [(0.01, 'atm'), 5.070000e+20, -3.24, 11938.0], [(0.1, 'atm'), 5.000000e+25, -4.66, 15251.0], [(1.0, 'atm'), 3.180000e+26, -4.79, 17388.0], [(10.0, 'atm'), 6.000000e+20, -2.95, 17297.0], [(40.0, 'atm'), 1.700000e+14, -0.91, 16099.0], [(100.0, 'atm'), 7.910000e+08, 0.73, 14913.0], [(200.0, 'atm'), 3.030000e+04, 2.08, 13854.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1568 pdep_arrhenius('IC4H8OH-TI + O2 <=> IQC4H8OT', [(0.001, 'atm'), 1.120000e+102, -32.4, 23496.0], [(0.01, 'atm'), 4.230000e+95, -30.04, 22067.0], [(0.1, 'atm'), 3.450000e+83, -26.08, 17114.0], [(1.0, 'atm'), 8.160000e+82, -25.61, 16198.0], [(10.0, 'atm'), 1.040000e+97, -29.54, 22648.0], [(40.0, 'atm'), 7.250000e+103, -31.42, 26487.0], [(100.0, 'atm'), 2.480000e+106, -32.06, 28397.0], [(200.0, 'atm'), 1.390000e+107, -32.2, 29446.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1569 pdep_arrhenius('IC4H8OH-TI + O2 => CH3COCH3 + CH2O + OH', [(0.001, 'atm'), 4.390000e+48, -11.88, 11603.0], [(0.01, 'atm'), 9.820000e+50, -12.49, 14143.0], [(0.1, 'atm'), 3.430000e+49, -11.94, 15561.0], [(1.0, 'atm'), 2.430000e+45, -10.56, 16415.0], [(10.0, 'atm'), 4.980000e+39, -8.68, 17473.0], [(40.0, 'atm'), 7.990000e+33, -6.83, 17502.0], [(100.0, 'atm'), 1.020000e+29, -5.28, 17165.0], [(200.0, 'atm'), 7.180000e+24, -3.99, 16747.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1570 pdep_arrhenius('IC4H8OH-TI + O2 <=> CH3 + C3KET21', [(0.001, 'atm'), 2.910000e+40, -9.23, 10830.0], [(0.01, 'atm'), 9.660000e+43, -10.2, 13698.0], [(0.1, 'atm'), 1.340000e+44, -10.13, 15661.0], [(1.0, 'atm'), 2.570000e+41, -9.18, 17047.0], [(10.0, 'atm'), 1.820000e+36, -7.46, 18330.0], [(40.0, 'atm'), 8.820000e+29, -5.44, 18205.0], [(100.0, 'atm'), 1.740000e+24, -3.65, 17600.0], [(200.0, 'atm'), 2.160000e+19, -2.12, 16925.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1571 pdep_arrhenius('IC4H8OH-TI + O2 <=> IQC4H7OHT', [(0.001, 'atm'), 1.030000e+115, -35.13, 25407.0], [(0.01, 'atm'), 1.100000e+129, -38.89, 32891.0], [(0.1, 'atm'), 5.150000e+135, -40.38, 38573.0], [(1.0, 'atm'), 7.270000e+129, -38.13, 39933.0], [(10.0, 'atm'), 4.500000e+112, -32.49, 37045.0], [(40.0, 'atm'), 7.720000e+97, -27.79, 33612.0], [(100.0, 'atm'), 5.170000e+86, -24.26, 30799.0], [(200.0, 'atm'), 4.700000e+77, -21.41, 28440.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1572 pdep_arrhenius('IC4H8OH-TI + O2 => IC3H5OH + CH2O + OH', [(0.001, 'atm'), 5.100000e+24, -4.31, 13009.0], [(0.01, 'atm'), 6.910000e+33, -6.97, 17935.0], [(0.1, 'atm'), 1.740000e+41, -9.03, 23613.0], [(1.0, 'atm'), 2.260000e+36, -7.32, 25633.0], [(10.0, 'atm'), 3.150000e+17, -1.4, 22782.0], [(40.0, 'atm'), 9.350000e+00, 3.71, 19114.0], [(100.0, 'atm'), 5.590000e-12, 7.46, 16156.0], [(200.0, 'atm'), 1.270000e-21, 10.41, 13733.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1573 pdep_arrhenius('IC4H8OH-TI + O2 <=> CCY(CCOC)OH + OH', [(0.001, 'atm'), 3.060000e+33, -7.24, 11476.0], [(0.01, 'atm'), 6.560000e+42, -9.92, 17197.0], [(0.1, 'atm'), 8.240000e+46, -10.95, 22090.0], [(1.0, 'atm'), 4.480000e+38, -8.22, 23019.0], [(10.0, 'atm'), 1.010000e+18, -1.77, 19496.0], [(40.0, 'atm'), 1.160000e+01, 3.44, 15637.0], [(100.0, 'atm'), 4.850000e-12, 7.23, 12599.0], [(200.0, 'atm'), 8.640000e-22, 10.21, 10126.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1574 pdep_arrhenius('IQJC4H8OH <=> IC3H6OHCHO + OH', [(0.001, 'atm'), 3.580000e+71, -20.62, 52656.0], [(0.01, 'atm'), 9.670000e+71, -20.08, 54935.0], [(0.1, 'atm'), 3.390000e+67, -18.18, 55330.0], [(1.0, 'atm'), 7.260000e+58, -15.09, 54016.0], [(10.0, 'atm'), 4.570000e+46, -11.01, 51172.0], [(40.0, 'atm'), 4.310000e+38, -8.38, 49054.0], [(100.0, 'atm'), 2.120000e+33, -6.66, 47587.0], [(200.0, 'atm'), 2.720000e+29, -5.41, 46486.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1575 pdep_arrhenius('IQJC4H8OH <=> IQC4H8OT', [(0.001, 'atm'), 1.040000e+45, -11.2, 31755.0], [(0.01, 'atm'), 2.900000e+40, -9.62, 30945.0], [(0.1, 'atm'), 4.850000e+35, -8.01, 29850.0], [(1.0, 'atm'), 2.620000e+30, -6.28, 28498.0], [(10.0, 'atm'), 3.370000e+24, -4.37, 26873.0], [(40.0, 'atm'), 9.750000e+20, -3.23, 25861.0], [(100.0, 'atm'), 5.610000e+18, -2.52, 25208.0], [(200.0, 'atm'), 1.440000e+17, -2.01, 24740.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1576 pdep_arrhenius('IQJC4H8OH <=> IQC4H7OHT', [(0.001, 'atm'), 1.360000e+50, -12.93, 36743.0], [(0.01, 'atm'), 3.360000e+45, -11.27, 36143.0], [(0.1, 'atm'), 1.130000e+40, -9.41, 34990.0], [(1.0, 'atm'), 5.930000e+33, -7.33, 33438.0], [(10.0, 'atm'), 4.240000e+26, -5.0, 31502.0], [(40.0, 'atm'), 1.970000e+22, -3.61, 30275.0], [(100.0, 'atm'), 3.430000e+19, -2.72, 29477.0], [(200.0, 'atm'), 3.690000e+17, -2.09, 28900.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1577 pdep_arrhenius('IQC4H7OHT => IC3H5OH + CH2O + OH', [(0.001, 'atm'), 4.250000e+16, -3.66, 19364.0], [(0.01, 'atm'), 2.980000e+33, -8.01, 27106.0], [(0.1, 'atm'), 3.460000e+38, -8.83, 31412.0], [(1.0, 'atm'), 7.070000e+28, -5.46, 29633.0], [(10.0, 'atm'), 2.010000e+13, -0.43, 25278.0], [(40.0, 'atm'), 1.430000e+13, -0.38, 25238.0], [(100.0, 'atm'), 1.380000e+13, -0.38, 25234.0], [(200.0, 'atm'), 1.370000e+13, -0.37, 25233.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1578 pdep_arrhenius('IQC4H7OHT <=> CCY(CCOC)OH + OH', [(0.001, 'atm'), 1.120000e+25, -5.59, 19349.0], [(0.01, 'atm'), 7.200000e+32, -7.6, 23093.0], [(0.1, 'atm'), 2.220000e+34, -7.65, 25130.0], [(1.0, 'atm'), 2.400000e+27, -5.28, 23663.0], [(10.0, 'atm'), 2.240000e+17, -2.04, 20810.0], [(40.0, 'atm'), 1.820000e+17, -2.01, 20786.0], [(100.0, 'atm'), 1.780000e+17, -2.01, 20783.0], [(200.0, 'atm'), 1.770000e+17, -2.01, 20782.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1579 pdep_arrhenius('IQC4H7OHT <=> IC4H7OOH + OH', [(0.001, 'atm'), 6.070000e+13, -4.21, 22478.0], [(0.01, 'atm'), 9.740000e+39, -10.89, 33616.0], [(0.1, 'atm'), 2.180000e+49, -12.65, 40359.0], [(1.0, 'atm'), 3.320000e+37, -8.42, 38539.0], [(10.0, 'atm'), 2.340000e+16, -1.56, 32712.0], [(40.0, 'atm'), 1.440000e+16, -1.49, 32656.0], [(100.0, 'atm'), 1.380000e+16, -1.48, 32651.0], [(200.0, 'atm'), 1.370000e+16, -1.48, 32649.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1580 reaction('IQC4H8OT => CH3COCH3 + CH2O + OH', [3.640000e+09, 1.3, 23700.0]) # \AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. # Reaction 1581 reaction('IQC4H8OT <=> CH3 + C3KET21', [4.950000e+10, 0.83, 27900.0]) # \AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. # Reaction 1582 reaction('IQC4H7OHT <=> CH2COHCH2OOH + CH3', [4.950000e+10, 0.83, 27900.0]) # \AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. # ______________________________________________________________________________ # \REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1583 reaction('TQC4H7OHIO2 <=> TQC4H7OHIQ-I', [2.560000e+12, -0.13, 34360.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1584 reaction('TQC4H7OHIQ-I => HO2CHO + CH3COCH3 + OH', [5.819000e+05, 2.4, 22790.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1585 reaction('TQC4H7OHIQ-I <=> IC4KETIT + HO2', [1.829000e+10, 0.79, 15100.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1586 reaction('IC4KETIT => CH3COCH3 + HCO + OH', [9.500000e+15, 0.0, 42540.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1587 reaction('IC4KETIT + OH <=> TC3H6O2HCO + H2O', [6.132995e+04, 2.65419, -4586.39996]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1588 reaction('IC4KETIT + HO2 <=> TC3H6O2HCO + H2O2', [1.177300e-04, 4.91966, 3684.27444]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1589 reaction('TC3H6O2HCO => CH3COCH3 + CO + OH', [1.278000e+20, -1.89, 34460.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1590 reaction('TQC4H7OHIO2 <=> TQC4H7OHIQ-P', [5.690000e+08, 0.78, 21850.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1591 reaction('TQC4H7OHIQ-P <=> IC3H5COHQ + HO2', [1.830000e+10, 0.79, 15100.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1592 reaction('TQC4H7OHIQ-P <=> CH2CQCOHQ + CH3', [5.380000e+11, 0.07, 24800.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1593 reaction('TQC4H7OHIQ-P => IC3H5Q + HOCHO + OH', [5.380000e+11, 0.07, 24800.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1594 reaction('TQC4H7OHIQ-P <=> COHQCYC(COC) + OH', [2.280000e+08, 1.29, 9890.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1595 reaction('TQC4H7OHIQ-P <=> QCYC(CCOC)OH + OH', [4.580000e+15, -1.08, 18440.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1596 reaction('IC3H5COHQ => HOCHO + C3H5-T + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1597 reaction('CH2CQCOHQ => HOCHO + CH2CO + 2 OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1598 reaction('CH2CQCOHQ => HCO + CH2CO + 3 OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1599 reaction('IC3H5Q => CH2CO + CH3 + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1600 reaction('COHQCYC(COC) => HOCHO + CH2O + C2H3 + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1601 reaction('QCYC(CCOC)OH => HOCHO + CH2CO + CH3 + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. # Reaction 1602 reaction('TQC4H7OHIO2 <=> TQC4H7OHTO2', [2.956000e+09, 0.04, 16350.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1603 reaction('TQC4H7OHTO2 <=> HOCOCQ(CH3)2 + OH', [1.750000e+08, 1.7, 26000.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1604 reaction('HOCOCQ(CH3)2 => CO + CH3COCH3 + 2 OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1605 reaction('IQC4H7OHTO2 <=> IQC4H7OHTQ-P', [2.063000e+07, 1.0, 21070.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1606 reaction('IQC4H7OHTQ-P => OH + CH2O + CH2COHCH2OOH', [1.200000e+10, 0.35, 15700.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1607 reaction('CH2COHCH2OOH => OH + CH2O + CH2CO + H', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1608 pdep_arrhenius('IQC4H7OHTQ-P <=> OH + IC4H6Q2-II', [(0.01, 'atm'), 2.530000e+40, -9.91, 32631.4], [(0.1, 'atm'), 2.540000e+37, -8.72, 32909.5], [(1.0, 'atm'), 1.120000e+31, -6.53, 31806.6], [(10.0, 'atm'), 1.980000e+21, -3.34, 29137.8], [(100.0, 'atm'), 1.950000e+10, 0.154, 25612.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1609 reaction('IC4H6Q2-II => OH + CH2O + HO2 + C3H4-A', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1610 reaction('IQC4H7OHTO2 <=> IQC4H8OTQ-I', [4.130000e+07, 1.0, 21070.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1611 reaction('IQC4H8OTQ-I => OH + CH2O + C3KET21', [1.200000e+10, 0.35, 15700.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1612 reaction('IQC4H8OTQ-I <=> CH3 + CO(CH2OOH)2', [2.740000e+13, 0.24, 29830.0]) # Reaction 1613 reaction('CO(CH2OOH)2 => 2 OH + 2 CH2O + CO', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1614 reaction('IQC4H7OHTO2 <=> CHOC(CH3)OHCH2Q + OH', [1.200000e+10, 0.35, 15700.0]) # Reaction 1615 reaction('CHOC(CH3)OHCH2Q => OH + CH2O + H + CH3COCHO', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1616 reaction('CH3COCHO + OH => 2 CO + CH3 + H2O', [6.132995e+04, 2.65419, -4586.39996]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1617 reaction('TQC4H7OHI + O2 <=> TQC4H7OHIO2', [3.490000e+14, -0.816, -536.49]) # \AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 # Reaction 1618 reaction('IQC4H7OHT + O2 <=> IQC4H7OHTO2', [6.870000e+16, -1.627, 198.7]) # \AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 # ============================================================================== # \SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH # ============================================================================== # Reaction 1619 reaction('C2CY(COC)OH + OH => IC3H6CO + OH + H2O', [2.260000e+03, 2.73, -4688.0]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 # Reaction 1620 reaction('C2CY(COC)OH + HO2 => IC3H6CO + OH + H2O2', [8.600000e+00, 3.46, 9732.326]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 # Reaction 1621 reaction('CCY(CCO)COH + OH => IC3H5CHO + OH + H2O', [5.660000e+02, 2.93, -4039.4]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 # Reaction 1622 reaction('CCY(CCO)COH + HO2 => IC3H5CHO + OH + H2O2', [1.810000e-01, 3.98, 9056.7]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 # Reaction 1623 reaction('CCY(CCO)COH + OH => PC3H4OH-2 + CH2O + H2O', [1.260000e+03, 2.97, -2660.6]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 # Reaction 1624 reaction('CCY(CCO)COH + HO2 => PC3H4OH-2 + CH2O + H2O2', [1.400000e-05, 5.26, 8267.9]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 # Reaction 1625 reaction('CCY(CCOC)OH + OH => CH2O + SC3H4OH + H2O', [5.660000e+02, 2.93, -4039.4]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 # Reaction 1626 reaction('CCY(CCOC)OH + HO2 => CH2O + SC3H4OH + H2O2', [1.810000e-01, 3.98, 9056.7]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 # ============================================================================== # \ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC4H7OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1627 reaction('IC4H7 + OH <=> IC4H7OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 1628 reaction('IC4H7O + H <=> IC4H7OH', [4.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES # Reaction 1629 reaction('IC4H6OH + H <=> IC4H7OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 1630 reaction('CH2CCH2OH + CH3 <=> IC4H7OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \IC4H6OH # Reaction 1631 reaction('IC4H7OH + O2 <=> IC4H6OH + HO2', [6.000000e+13, 0.0, 39900.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) # Reaction 1632 reaction('IC4H7OH + OH <=> IC4H6OH + H2O', [1.260000e+03, 2.97, -2660.593]) # \AUTHOR: !\ REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. # Reaction 1633 reaction('IC4H7OH + HO2 <=> IC4H6OH + H2O2', [1.450000e-05, 5.26, 8267.907]) # \AUTHOR: !\ REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. # Reaction 1634 reaction('IC4H6OH + H2 <=> IC4H7OH + H', [2.160000e+04, 2.38, 18990.0]) # \AUTHOR: !\REF:ANALOGY C3H5-A+X -->PRODUCTS # Reaction 1635 reaction('IC4H6OH + CH2O <=> IC4H7OH + HCO', [6.300000e+08, 1.9, 18190.0]) # \AUTHOR: !\REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) # Reaction 1636 reaction('IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7', [4.700000e+02, 3.3, 19840.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # \IC4H7O # Reaction 1637 reaction('IC4H7O + H2 <=> IC4H7OH + H', [9.050000e+06, 2.0, 17830.0]) # \AUTHOR: !\REF:(TSANG/ HAMPSON 86) X 5 # Reaction 1638 reaction('IC4H7OH + HCO <=> IC4H7O + CH2O', [3.020000e+11, 0.0, 18160.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1639 reaction('C3H4-A + CH2OH <=> IC4H6OH', [1.000000e+11, 0.0, 9200.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 1640 reaction('IC4H7O <=> IC4H6OH', [1.391000e+11, 0.0, 15600.0]) # \AUTHOR: !\REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 1641 reaction('IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH', [1.446000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 1642 reaction('IC4H7OH + H <=> IC4H8OH', [1.000000e+13, 0.0, 1200.0]) # \AUTHOR: !\REF:ANALOGY WITH IC4H9 -->IC4H8+H # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1643 reaction('IC4H7O + O2 <=> IC3H5CHO + HO2', [3.000000e+10, 0.0, 1649.0]) # \AUTHOR: !\REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 # Reaction 1644 reaction('IC4H7O + HO2 <=> IC3H5CHO + H2O2', [3.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX # Reaction 1645 reaction('IC4H7O + CH3 <=> IC3H5CHO + CH4', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX # Reaction 1646 reaction('IC4H7O + O <=> IC3H5CHO + OH', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX # Reaction 1647 reaction('IC4H7O + OH <=> IC3H5CHO + H2O', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX # Reaction 1648 reaction('IC4H7O + H <=> IC3H5CHO + H2', [1.990000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX # ============================================================================== # \ENDSUBSPECIES: \IC4H7OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \IC3H6OHCHO # ============================================================================== # Reaction 1649 reaction('IC3H6OHCHO + OH => TC3H6OH + CO + H2O', [6.132990e+04, 2.65, -4586.4]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1650 reaction('IC3H6OHCHO + H => TC3H6OH + CO + H2', [8.660000e+05, 2.3, 1426.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1651 reaction('IC3H6OHCHO + HO2 => TC3H6OH + CO + H2O2', [1.010000e-04, 5.0, 3429.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1652 reaction('IC3H6OHCHO + CH3 => TC3H6OH + CO + CH4', [3.940000e+00, 3.6, 4223.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # ============================================================================== # \ENDSUBSPECIES: \IC3H6OHCHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \TC3H6OH # ============================================================================== # Reaction 1653 reaction('TC3H6OH <=> CH3COCH3 + H', [8.981000e+11, 0.271, 32990.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1654 reaction('TC3H6OH <=> IC3H5OH + H', [4.211000e+10, 1.005, 40900.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 1655 reaction('TC3H6OH + O2 <=> CH3COCH3 + HO2', [2.230000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # ============================================================================== # \ENDSUBSPECIES: \TC3H6OH # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \IC4H8 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H8-1\C4H8-2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 1656 falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905?C917 # Reaction 1657 falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)', kf=[1.500000e+13, 0.0, 0.0], kf0=[1.550000e+56, -11.79, 8984.5], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905?C917 # Reaction 1658 falloff_reaction('C4H71-4 + H (+ M) <=> C4H8-1 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905?C917 # Reaction 1659 reaction('C4H71-3 + H <=> C4H8-1', [5.000000e+13, 0.0, 5000.0]) # \AUTHOR: !\REF: EST # Reaction 1660 falloff_reaction('C3H5-S + CH3 (+ M) <=> C4H8-2 (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[8.540000e+58, -11.94, 9769.8], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=10139.8)) # \AUTHOR: !\REF C2H3+CH3(+M)=C3H6(+M) # Reaction 1661 reaction('C4H8-2 <=> C3H5-A + CH3', [7.500000e+65, -15.6, 97300.0]) # \AUTHOR: !\REF: ASSUME BY THIS WORK # Reaction 1662 reaction('C4H8-2 <=> H + C4H71-3', [4.600000e+84, -20.03, 132787.0]) # \AUTHOR: !\REF C3H6=AC3H5+H IN 2009 KIEFER ET AL. X2 25TORR/5 TO 5TORR # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # *******************************************ABSTRACTION BY OH****************************************! # Reaction 1663 reaction('C4H8-1 + OH <=> C4H71-3 + H2O', [7.769000e+05, 2.2, -437.18]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?C2556 # Reaction 1664 reaction('C4H8-1 + OH <=> C4H71-4 + H2O', [8.600000e+06, 2.03, 2623.1]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?C2556 # Reaction 1665 reaction('C4H8-1 + OH <=> C4H71-2 + H2O', [3.000000e+06, 1.97, 2847.66]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?C2556 # Reaction 1666 reaction('C4H8-1 + OH <=> C4H71-1 + H2O', [6.930000e+06, 1.92, 4962.04]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549?C2556 # Reaction 1667 reaction('C4H8-2 + OH <=> C4H71-3 + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2/2 # Reaction 1668 reaction('C4H8-2 + OH <=> C4H72-2 + H2O', [6.000000e+06, 1.97, 2845.9]) # \AUTHOR: !\REF: ANALOGY WITH C4H8-1 *2 # **************************************** ABSTRACTION BY HO2******************************************! # Reaction 1669 reaction('C4H8-1 + HO2 <=> C4H71-3 + H2O2', [7.820000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218?C10225 # Reaction 1670 reaction('C4H8-2 + HO2 <=> C4H71-3 + H2O2', [6.900000e-01, 4.0, 12103.0]) # \AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218?C10225 # Reaction 1671 reaction('C4H8-1 + HO2 <=> C4H71-4 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:ANALOGY WITH C4H10+HO2<=>PC4H9+H2O2 # Reaction 1672 reaction('C4H8-1 + HO2 <=> C4H71-1 + H2O2', [9.570000e+02, 3.059, 20798.6]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 # Reaction 1673 reaction('C4H8-1 + HO2 <=> C4H71-2 + H2O2', [1.560000e+04, 2.82, 24427.9]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 # Reaction 1674 reaction('C4H8-2 + HO2 <=> C4H72-2 + H2O2', [3.120000e+04, 2.82, 24427.9]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 *2 # Reaction 1675 reaction('C4H8-1 + H <=> C4H71-4 + H2', [3.840000e+04, 2.87, 6611.0]) # \AUTHOR: !\REF: TST/RRHO+HRS # Reaction 1676 reaction('C4H8-1 + H <=> C4H71-3 + H2', [2.420000e+03, 3.05, 1995.0]) # \AUTHOR: !\REF:TST/RRHO+HRS # Reaction 1677 reaction('C4H8-1 + H <=> C4H71-2 + H2', [2.370000e+04, 2.85, 8917.0]) # \AUTHOR: !\REF:TST/RRHO+HRS # Reaction 1678 reaction('C4H8-1 + H <=> C4H71-1 + H2', [2.630000e+04, 2.83, 12050.0], options='duplicate') # \AUTHOR: !\REF:TST/RRHO+HRS # Reaction 1679 reaction('C4H8-1 + H <=> C4H71-1 + H2', [2.230000e+04, 2.85, 11710.0], options='duplicate') # \AUTHOR: !\REF:TST/RRHO+HRS # Reaction 1680 reaction('C4H8-2 + H <=> C4H71-3 + H2', [5.620000e+02, 3.5, 1627.0]) # \AUTHOR: !\REF:TST/RRHO+HRS !*2 Ea-1 # Reaction 1681 reaction('C4H8-2 + H <=> C4H72-2 + H2', [8.470000e+04, 2.76, 9304.0]) # \AUTHOR: !\REF:TST/RRHO+HRS # Reaction 1682 reaction('C4H8-1 + O <=> C4H71-3 + OH', [1.750000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF:IN ARAMCO # Reaction 1683 reaction('C4H8-2 + O <=> C4H71-3 + OH', [2.190000e+11, 0.81, 7550.0]) # \AUTHOR: !\REF:IN ARAMCO # Reaction 1684 reaction('C4H8-1 + O <=> C4H71-1 + OH', [1.200000e+11, 0.7, 8959.1]) # \AUTHOR: !\REF: ANALOGY WITH C2H4+O # Reaction 1685 reaction('C4H8-1 + O <=> C4H71-2 + OH', [6.030000e+10, 0.7, 7632.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4+O # Reaction 1686 reaction('C4H8-2 + O <=> C4H72-2 + OH', [1.206000e+11, 0.7, 7632.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 # Reaction 1687 reaction('C4H8-1 + O <=> C4H71-4 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O<=>PC4H9+OH # Reaction 1688 reaction('C4H8-1 + O2 <=> C4H71-3 + HO2', [1.000000e+14, 0.0, 37190.0]) # \AUTHOR: !\REF:IN ARAMCO !*5 # Reaction 1689 reaction('C4H8-2 + O2 <=> C4H71-3 + HO2', [2.000000e+14, 0.0, 39390.0]) # \AUTHOR: !\REF:IN ARAMCO !*5 # Reaction 1690 reaction('C4H8-1 + O2 <=> C4H71-1 + HO2', [2.000000e+13, 0.0, 62270.0]) # \AUTHOR: !\REF: ANALOGY WITH C3H6+O2 # Reaction 1691 reaction('C4H8-1 + O2 <=> C4H71-2 + HO2', [1.000000e+13, 0.0, 58770.0]) # \AUTHOR: !\REF: ANALOGY WITH C3H6+O2 # Reaction 1692 reaction('C4H8-2 + O2 <=> C4H72-2 + HO2', [2.000000e+13, 0.0, 58770.0]) # \AUTHOR: !\REF: ANALOGY WITH C3H6+O2 !*2 # Reaction 1693 reaction('C4H8-1 + O2 <=> C4H71-4 + HO2', [6.000000e+13, 0.0, 52340.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 # Reaction 1694 reaction('C4H8-1 + CH3 <=> C4H71-3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1695 reaction('C4H8-1 + CH3 <=> C4H71-4 + CH4', [4.520000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1696 reaction('C4H8-2 + CH3 <=> C4H71-3 + CH4', [7.140000e+00, 3.57, 7642.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1697 reaction('C4H8-1 + CH3 <=> C4H71-1 + CH4', [1.348000e+00, 3.5, 12850.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 # Reaction 1698 reaction('C4H8-1 + CH3 <=> C4H71-2 + CH4', [8.400000e-01, 3.5, 11660.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 # Reaction 1699 reaction('C4H8-2 + CH3 <=> C4H72-2 + CH4', [1.680000e+00, 3.5, 11660.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 # Reaction 1700 reaction('C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H', [2.700000e+04, 0.7, 5884.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1701 reaction('C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H', [2.380000e+03, 2.55, 16490.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1702 reaction('C4H8-1 + CH3O <=> C4H71-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1703 reaction('C4H8-1 + CH3O <=> C4H71-4 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1704 reaction('C4H8-2 + CH3O <=> C4H71-3 + CH3OH', [1.800000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # Reaction 1705 reaction('C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H', [1.000000e+11, 0.0, 8000.0]) # \AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) # Reaction 1706 reaction('C4H8-1 + C3H5-A <=> C4H71-3 + C3H6', [7.900000e+10, 0.0, 12400.0]) # \AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) # Reaction 1707 reaction('C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1708 reaction('C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1709 reaction('C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1710 reaction('C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1711 reaction('C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1712 reaction('C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1713 reaction('C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1714 reaction('C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1715 reaction('C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1716 reaction('C4H71-3 + C2H5 <=> C4H8-1 + C2H4', [2.590000e+12, 0.0, -131.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # Reaction 1717 reaction('C4H71-3 + CH3O <=> C4H8-1 + CH2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # Reaction 1718 reaction('IC4H9O2 + C4H8-1 <=> IC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # Reaction 1719 reaction('TC4H9O2 + C4H8-1 <=> TC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # Reaction 1720 reaction('IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # Reaction 1721 reaction('TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 1722 reaction('C4H71-1 <=> C4H6-1 + H', [8.950000e+08, 1.14, 35636.4576]) # \AUTHOR: !\REF: # Reaction 1723 reaction('C4H71-1 <=> C2H5 + C2H2', [2.850000e+12, 0.68, 33178.2912]) # \AUTHOR: !\REF: # Reaction 1724 reaction('C4H71-2 <=> C4H6-1 + H', [9.790000e+08, 1.2, 38080.7136]) # \AUTHOR: !\REF: # Reaction 1725 reaction('C4H71-2 <=> C4H612 + H', [1.990000e+08, 1.56, 37683.2736]) # \AUTHOR: !\REF: # Reaction 1726 reaction('C4H71-2 <=> C3H4-A + CH3', [1.230000e+10, 1.19, 32915.9808]) # \AUTHOR: !\REF: # Reaction 1727 reaction('C4H71-3 <=> C4H612 + H', [3.950000e+11, 0.93, 61611.1488]) # \AUTHOR: !\REF: # Reaction 1728 reaction('C4H71-3 <=> C4H6 + H', [8.530000e+07, 1.95, 47490.1056]) # \AUTHOR: !\REF: # Reaction 1729 reaction('C4H71-4 <=> C2H4 + C2H3', [2.840000e+10, 0.99, 38998.8]) # \AUTHOR: !\REF: # Reaction 1730 reaction('C4H71-4 <=> C4H6 + H', [1.320000e+05, 2.28, 33245.856]) # \AUTHOR: !\REF: # Reaction 1731 reaction('C4H72-2 <=> C4H6-2 + H', [7.870000e+09, 1.16, 36173.0016]) # \AUTHOR: !\REF: # Reaction 1732 reaction('C4H72-2 <=> C4H612 + H', [9.540000e+07, 1.81, 38992.8384]) # \AUTHOR: !\REF: # Reaction 1733 reaction('C4H72-2 <=> C3H4-P + CH3', [6.300000e+11, 0.93, 34754.1408]) # \AUTHOR: !\REF: # Reaction 1734 reaction('C4H71-3 <=> C4H71-4', [5.620000e-12, 7.19, 36200.8224]) # \AUTHOR: !\REF: # Reaction 1735 reaction('C4H71-3 <=> C4H72-2', [6.760000e-23, 10.21, 41574.2112]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1736 pdep_arrhenius('C4H71-3 + HO2 <=> C4H71-3OOH', [(0.01, 'atm'), 2.050000e+01, 1.24, -22589.0], [(0.1, 'atm'), 3.690000e+06, 0.08, -18331.0], [(1.0, 'atm'), 2.020000e+13, -1.45, -11709.0], [(2.0, 'atm'), 1.490000e+15, -1.87, -9604.0], [(5.0, 'atm'), 1.850000e+17, -2.31, -6991.0], [(10.0, 'atm'), 2.880000e+18, -2.55, -5260.0], [(30.0, 'atm'), 3.450000e+19, -2.71, -3140.0], [(50.0, 'atm'), 5.330000e+19, -2.7, -2438.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 12% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 10% # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # Reaction 1737 pdep_arrhenius('C4H71-3 + HO2 <=> C4H71-O + OH', [(0.01, 'atm'), 6.900000e+20, -2.68, 229.0], [(0.1, 'atm'), 4.500000e+22, -3.18, 1760.0], [(1.0, 'atm'), 8.610000e+27, -4.63, 6415.0], [(2.0, 'atm'), 1.920000e+30, -5.28, 8578.0], [(5.0, 'atm'), 5.460000e+33, -6.22, 11879.0], [(10.0, 'atm'), 2.980000e+36, -6.97, 14600.0], [(30.0, 'atm'), 5.580000e+40, -8.14, 19040.0], [(50.0, 'atm'), 4.440000e+42, -8.67, 21071.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1738 pdep_arrhenius('C4H71-3 + HO2 <=> C2H3COCH3 + H2O', [(0.01, 'atm'), 5.160000e+14, -1.74, 1910.0], [(0.1, 'atm'), 1.620000e+16, -2.16, 3167.0], [(1.0, 'atm'), 9.730000e+20, -3.47, 7339.0], [(2.0, 'atm'), 1.700000e+23, -4.09, 9378.0], [(5.0, 'atm'), 4.330000e+26, -5.02, 12574.0], [(10.0, 'atm'), 2.590000e+29, -5.78, 15275.0], [(30.0, 'atm'), 7.850000e+33, -7.01, 19801.0], [(50.0, 'atm'), 8.840000e+35, -7.58, 21918.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1739 pdep_arrhenius('C4H71-3OOH <=> C4H71-O + OH', [(0.01, 'atm'), 4.410000e+35, -7.37, 39745.0], [(0.1, 'atm'), 6.640000e+37, -7.6, 44224.0], [(1.0, 'atm'), 7.090000e+37, -7.24, 47692.0], [(2.0, 'atm'), 1.920000e+37, -6.97, 48350.0], [(5.0, 'atm'), 1.200000e+36, -6.51, 48849.0], [(10.0, 'atm'), 7.170000e+34, -6.08, 48933.0], [(30.0, 'atm'), 3.690000e+32, -5.32, 48614.0], [(50.0, 'atm'), 3.040000e+31, -4.97, 48341.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1740 pdep_arrhenius('C4H71-3OOH <=> C2H3COCH3 + H2O', [(0.01, 'atm'), 3.580000e+23, -4.64, 38121.0], [(0.1, 'atm'), 2.850000e+27, -5.36, 43407.0], [(1.0, 'atm'), 2.630000e+29, -5.53, 48042.0], [(2.0, 'atm'), 2.830000e+29, -5.43, 49101.0], [(5.0, 'atm'), 1.040000e+29, -5.18, 50137.0], [(10.0, 'atm'), 2.120000e+28, -4.89, 50610.0], [(30.0, 'atm'), 5.390000e+26, -4.33, 50818.0], [(50.0, 'atm'), 7.760000e+25, -4.04, 50737.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1741 reaction('C4H71-O <=> C2H3 + CH3CHO', [8.520000e+25, -3.61, 27863.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1742 reaction('C4H71-O <=> AC3H5OCH2', [1.350000e+18, -1.73, 17386.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1743 reaction('C4H71-O <=> CH2CH2COCH3', [1.670000e+21, -2.74, 20337.7]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1744 reaction('C4H71-O <=> C2H3COCH3 + H', [2.570000e+20, -2.06, 22040.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1745 reaction('C4H71-O <=> C2H4 + CH3CO', [4.750000e+08, 1.14, 20922.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1746 reaction('AC3H5OCH2 <=> C3H5-A + CH2O', [8.810000e+14, -0.326, 31553.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1747 reaction('AC3H5OCH2 <=> CH2CH2COCH3', [2.510000e+20, -2.63, 29288.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1748 reaction('AC3H5OCH2 <=> C2H3COCH3 + H', [3.980000e+18, -1.62, 30129.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1749 reaction('AC3H5OCH2 <=> C3H6 + HCO', [3.730000e+14, -0.726, 32008.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1750 reaction('CH2CH2COCH3 <=> C2H3 + CH3CHO', [1.930000e+19, -1.94, 48440.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1751 reaction('CH2CH2COCH3 <=> C2H3COCH3 + H', [4.520000e+12, 0.214, 34570.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1752 reaction('CH2CH2COCH3 <=> C2H4 + CH3CO', [1.590000e+13, 0.063, 24086.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1753 reaction('C2H3 + CH3CHO <=> C2H4 + CH3CO', [1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1754 pdep_arrhenius('C4H71-3 + HO2 <=> C4H72-1OOH', [(0.01, 'atm'), 1.000000e+07, -0.33, -17896.0], [(0.1, 'atm'), 1.150000e+11, -1.16, -14831.0], [(1.0, 'atm'), 2.950000e+16, -2.33, -9451.0], [(2.0, 'atm'), 7.680000e+17, -2.62, -7705.0], [(5.0, 'atm'), 2.210000e+19, -2.89, -5556.0], [(10.0, 'atm'), 1.140000e+20, -2.99, -4159.0], [(30.0, 'atm'), 2.800000e+20, -2.96, -2503.0], [(50.0, 'atm'), 2.400000e+20, -2.88, -1971.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 12% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 10% # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # Reaction 1755 pdep_arrhenius('C4H71-3 + HO2 <=> C4H7O2-1 + OH', [(0.01, 'atm'), 6.810000e+20, -2.68, 217.0], [(0.1, 'atm'), 2.250000e+22, -3.1, 1516.0], [(1.0, 'atm'), 2.750000e+27, -4.49, 6067.0], [(2.0, 'atm'), 6.270000e+29, -5.14, 8273.0], [(5.0, 'atm'), 1.960000e+33, -6.09, 11661.0], [(10.0, 'atm'), 1.160000e+36, -6.85, 14456.0], [(30.0, 'atm'), 2.510000e+40, -8.04, 19009.0], [(50.0, 'atm'), 2.180000e+42, -8.58, 21090.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # Reaction 1756 pdep_arrhenius('C4H71-3 + HO2 <=> SC3H5CHO + H2O', [(0.01, 'atm'), 1.620000e+14, -1.6, 1519.0], [(0.1, 'atm'), 3.190000e+15, -1.96, 2620.0], [(1.0, 'atm'), 1.690000e+20, -3.26, 6800.0], [(2.0, 'atm'), 3.390000e+22, -3.89, 8918.0], [(5.0, 'atm'), 1.090000e+26, -4.85, 12249.0], [(10.0, 'atm'), 7.810000e+28, -5.63, 15058.0], [(30.0, 'atm'), 3.140000e+33, -6.89, 19743.0], [(50.0, 'atm'), 4.070000e+35, -7.48, 21927.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # Reaction 1757 pdep_arrhenius('C4H72-1OOH <=> C4H7O2-1 + OH', [(0.01, 'atm'), 5.070000e+35, -7.39, 39733.0], [(0.1, 'atm'), 7.690000e+37, -7.63, 43994.0], [(1.0, 'atm'), 2.760000e+37, -7.14, 47024.0], [(2.0, 'atm'), 4.320000e+36, -6.81, 47507.0], [(5.0, 'atm'), 1.210000e+35, -6.24, 47760.0], [(10.0, 'atm'), 3.920000e+33, -5.74, 47658.0], [(30.0, 'atm'), 8.620000e+30, -4.88, 47084.0], [(50.0, 'atm'), 5.290000e+29, -4.5, 46721.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1758 pdep_arrhenius('C4H72-1OOH <=> SC3H5CHO + H2O', [(0.01, 'atm'), 1.150000e+24, -4.78, 38584.0], [(0.1, 'atm'), 9.650000e+27, -5.51, 43561.0], [(1.0, 'atm'), 2.330000e+29, -5.53, 47626.0], [(2.0, 'atm'), 1.290000e+29, -5.35, 48469.0], [(5.0, 'atm'), 1.810000e+28, -4.98, 49208.0], [(10.0, 'atm'), 1.760000e+27, -4.61, 49458.0], [(30.0, 'atm'), 1.590000e+25, -3.91, 49357.0], [(50.0, 'atm'), 1.580000e+24, -3.58, 49164.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1759 reaction('C4H7O2-1 <=> C3H5-S + CH2O', [8.520000e+25, -3.61, 27863.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1760 reaction('C4H7O2-1 <=> SC3H5OCH2-1', [1.350000e+18, -1.73, 17386.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1761 reaction('C4H7O2-1 <=> C3H6CHO-2', [1.670000e+21, -2.74, 20337.7]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1762 reaction('C4H7O2-1 <=> SC3H5CHO + H', [2.570000e+20, -2.06, 22040.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1763 reaction('C4H7O2-1 <=> C3H6 + HCO', [4.750000e+08, 1.14, 20922.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1764 reaction('SC3H5OCH2-1 <=> C3H5-S + CH2O', [8.810000e+14, -0.326, 31553.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1765 reaction('SC3H5OCH2-1 <=> C3H6CHO-2', [2.510000e+20, -2.63, 29288.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1766 reaction('SC3H5OCH2-1 <=> SC3H5CHO + H', [3.980000e+18, -1.62, 30129.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1767 reaction('SC3H5OCH2-1 <=> C3H6 + HCO', [3.730000e+14, -0.726, 32008.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1768 reaction('C3H6CHO-2 <=> C3H5-S + CH2O', [1.930000e+19, -1.94, 48440.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1769 reaction('C3H6CHO-2 <=> SC3H5CHO + H', [4.520000e+12, 0.214, 34570.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1770 reaction('C3H6CHO-2 <=> C3H6 + HCO', [1.590000e+13, 0.063, 24086.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1771 reaction('C3H5-S + CH2O <=> C3H6 + HCO', [1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # ______________________________________________________________________________ # \REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1772 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H71-3OOCH3', [(0.01, 'atm'), 1.030000e+01, 1.24, -22589.0], [(0.1, 'atm'), 1.850000e+06, 0.08, -18331.0], [(1.0, 'atm'), 1.010000e+13, -1.45, -11709.0], [(2.0, 'atm'), 7.450000e+14, -1.87, -9604.0], [(5.0, 'atm'), 9.250000e+16, -2.31, -6991.0], [(10.0, 'atm'), 1.440000e+18, -2.55, -5260.0], [(30.0, 'atm'), 1.730000e+19, -2.71, -3140.0], [(50.0, 'atm'), 2.670000e+19, -2.7, -2438.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 12% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 10% # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # Reaction 1773 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H71-O + CH3O', [(0.01, 'atm'), 3.450000e+20, -2.68, 229.0], [(0.1, 'atm'), 2.250000e+22, -3.18, 1760.0], [(1.0, 'atm'), 4.310000e+27, -4.63, 6415.0], [(2.0, 'atm'), 9.600000e+29, -5.28, 8578.0], [(5.0, 'atm'), 2.730000e+33, -6.22, 11879.0], [(10.0, 'atm'), 1.490000e+36, -6.97, 14600.0], [(30.0, 'atm'), 2.790000e+40, -8.14, 19040.0], [(50.0, 'atm'), 2.220000e+42, -8.67, 21071.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1774 pdep_arrhenius('C4H71-3OOCH3 <=> C4H71-O + CH3O', [(0.01, 'atm'), 2.210000e+35, -7.37, 39745.0], [(0.1, 'atm'), 3.320000e+37, -7.6, 44224.0], [(1.0, 'atm'), 3.550000e+37, -7.24, 47692.0], [(2.0, 'atm'), 9.600000e+36, -6.97, 48350.0], [(5.0, 'atm'), 6.000000e+35, -6.51, 48849.0], [(10.0, 'atm'), 3.590000e+34, -6.08, 48933.0], [(30.0, 'atm'), 1.850000e+32, -5.32, 48614.0], [(50.0, 'atm'), 1.520000e+31, -4.97, 48341.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1775 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H72-1OOCH3', [(0.01, 'atm'), 5.000000e+06, -0.33, -17896.0], [(0.1, 'atm'), 5.750000e+10, -1.16, -14831.0], [(1.0, 'atm'), 1.480000e+16, -2.33, -9451.0], [(2.0, 'atm'), 3.840000e+17, -2.62, -7705.0], [(5.0, 'atm'), 1.110000e+19, -2.89, -5556.0], [(10.0, 'atm'), 5.700000e+19, -2.99, -4159.0], [(30.0, 'atm'), 1.400000e+20, -2.96, -2503.0], [(50.0, 'atm'), 1.200000e+20, -2.88, -1971.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 12% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 10% # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # Reaction 1776 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H7O2-1 + CH3O', [(0.01, 'atm'), 3.410000e+20, -2.68, 217.0], [(0.1, 'atm'), 1.130000e+22, -3.1, 1516.0], [(1.0, 'atm'), 1.380000e+27, -4.49, 6067.0], [(2.0, 'atm'), 3.140000e+29, -5.14, 8273.0], [(5.0, 'atm'), 9.800000e+32, -6.09, 11661.0], [(10.0, 'atm'), 5.800000e+35, -6.85, 14456.0], [(30.0, 'atm'), 1.260000e+40, -8.04, 19009.0], [(50.0, 'atm'), 1.090000e+42, -8.58, 21090.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # FIT FROM: 800-2000 K ERROR IN FIT: 0% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 2% # Reaction 1777 pdep_arrhenius('C4H72-1OOCH3 <=> C4H7O2-1 + CH3O', [(0.01, 'atm'), 2.540000e+35, -7.39, 39733.0], [(0.1, 'atm'), 3.850000e+37, -7.63, 43994.0], [(1.0, 'atm'), 1.380000e+37, -7.14, 47024.0], [(2.0, 'atm'), 2.160000e+36, -6.81, 47507.0], [(5.0, 'atm'), 6.050000e+34, -6.24, 47760.0], [(10.0, 'atm'), 1.960000e+33, -5.74, 47658.0], [(30.0, 'atm'), 4.310000e+30, -4.88, 47084.0], [(50.0, 'atm'), 2.650000e+29, -4.5, 46721.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 3% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # FIT FROM: 800-2000 K ERROR IN FIT: 1% # Reaction 1778 reaction('C4H71-3 + C2H5O2 <=> C4H71-O + C2H5O', [3.800000e+12, 0.0, -1200.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 # Reaction 1779 reaction('IC3H7O2 + C4H71-3 <=> IC3H7O + C4H71-O', [3.800000e+12, 0.0, -1200.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 # Reaction 1780 reaction('NC3H7O2 + C4H71-3 <=> NC3H7O + C4H71-O', [3.800000e+12, 0.0, -1200.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 # Reaction 1781 reaction('C4H71-O <=> C2H3CHO + CH3', [7.940000e+14, 0.0, 19000.0]) # \AUTHOR: !\REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION # Reaction 1782 reaction('C4H71-3 + O <=> C2H3CHO + CH3', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # ______________________________________________________________________________ # \REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 1783 reaction('C4H71-3 + O2 <=> C4H6 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 # Reaction 1784 reaction('H + C4H71-3 <=> C4H6 + H2', [3.160000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 1785 reaction('C2H5 + C4H71-3 <=> C4H6 + C2H6', [3.980000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EDELSON AND ALLARA, 1980 # Reaction 1786 reaction('C2H3 + C4H71-3 <=> C2H4 + C4H6', [3.980000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EDELSON AND ALLARA, 1980 # Reaction 1787 reaction('C3H5-A + C4H71-3 <=> C3H6 + C4H6', [6.310000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EDELSON AND ALLARA, 1980 # ______________________________________________________________________________ # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA # ______________________________________________________________________________ # Reaction 1788 reaction('C4H71-3 + C4H71-3 <=> C8H141-5,3-4', [4.110000e+16, -1.26, 1560.62]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 1789 reaction('C4H71-3 + C4H71-3 <=> C8H141-5,3', [4.110000e+16, -1.26, 1560.62]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 1790 reaction('C4H71-3 + C4H71-3 <=> C8H142-6', [4.110000e+16, -1.26, 1560.62]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 1791 reaction('C8H141-5,3-4 + OH <=> C8H131-5,3-4,TA + H2O', [2.500000e+06, 2.0, -2629.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1792 reaction('C8H141-5,3 + OH <=> C8H131-5,3,TA + H2O', [1.300000e+06, 2.0, -2629.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1793 reaction('C8H141-5,3 + OH <=> C8H131-5,3,SA + H2O', [3.200000e+06, 2.0, -1434.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1794 reaction('C8H141-5,3 + OH <=> C8H131-5,3,PA + H2O', [3.000000e+06, 2.0, -239.01]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1795 reaction('C8H142-6 + OH <=> C8H132-6,SA + H2O', [6.300000e+06, 2.0, -1434.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1796 reaction('C8H142-6 + OH <=> C8H132-6,PA + H2O', [6.000000e+06, 2.0, -239.01]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1797 reaction('C8H141-5,3-4 + HO2 <=> C8H131-5,3-4,TA + H2O2', [3.200000e+04, 2.6, 10755.26]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1798 reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,TA + H2O2', [1.600000e+04, 2.6, 10755.26]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1799 reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,SA + H2O2', [6.300000e+03, 2.6, 12428.3]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1800 reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,PA + H2O2', [9.500000e+03, 2.6, 13862.33]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1801 reaction('C8H142-6 + HO2 <=> C8H132-6,SA + H2O2', [1.300000e+04, 2.6, 12428.3]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1802 reaction('C8H142-6 + HO2 <=> C8H132-6,PA + H2O2', [1.900000e+04, 2.6, 13862.33]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1803 reaction('C8H141-5,3-4 + H <=> C8H131-5,3-4,TA + H2', [5.000000e+04, 2.5, -2868.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1804 reaction('C8H141-5,3 + H <=> C8H131-5,3,TA + H2', [2.500000e+04, 2.5, -2868.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1805 reaction('C8H141-5,3 + H <=> C8H131-5,3,SA + H2', [5.000000e+04, 2.5, -1673.04]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1806 reaction('C8H141-5,3 + H <=> C8H131-5,3,PA + H2', [1.900000e+05, 2.5, 2390.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1807 reaction('C8H142-6 + H <=> C8H132-6,SA + H2', [1.000000e+05, 2.5, -1673.04]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1808 reaction('C8H142-6 + H <=> C8H132-6,PA + H2', [3.800000e+05, 2.5, 2390.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1809 reaction('C8H141-5,3-4 + O <=> C8H131-5,3-4,TA + OH', [6.300000e+10, 0.7, 1195.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1810 reaction('C8H141-5,3 + O <=> C8H131-5,3,TA + OH', [3.200000e+10, 0.7, 1195.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1811 reaction('C8H141-5,3 + O <=> C8H131-5,3,SA + OH', [8.000000e+10, 0.7, 3107.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1812 reaction('C8H141-5,3 + O <=> C8H131-5,3,PA + OH', [6.300000e+10, 0.7, 5975.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1813 reaction('C8H142-6 + O <=> C8H132-6,SA + OH', [1.600000e+11, 0.7, 3107.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1814 reaction('C8H142-6 + O <=> C8H132-6,PA + OH', [1.300000e+11, 0.7, 5975.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1815 reaction('C8H141-5,3-4 + CH3 <=> C8H131-5,3-4,TA + CH4', [1.600000e+12, 0.0, 5258.13]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1816 reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,TA + CH4', [7.900000e+11, 0.0, 5258.13]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1817 reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,SA + CH4', [1.600000e+12, 0.0, 6931.17]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1818 reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,PA + CH4', [1.500000e-01, 3.5, 5736.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1819 reaction('C8H142-6 + CH3 <=> C8H132-6,SA + CH4', [3.200000e+12, 0.0, 6931.17]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1820 reaction('C8H142-6 + CH3 <=> C8H132-6,PA + CH4', [3.000000e-01, 3.5, 5736.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1821 reaction('C8H141-5,3-4 + O2 <=> C8H131-5,3-4,TA + HO2', [1.600000e+13, 0.0, 35420.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1822 reaction('C8H141-5,3 + O2 <=> C8H131-5,3,TA + HO2', [8.000000e+12, 0.0, 35420.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1823 reaction('C8H141-5,3 + O2 <=> C8H131-5,3,SA + HO2', [2.000000e+13, 0.0, 37190.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1824 reaction('C8H141-5,3 + O2 <=> C8H131-5,3,PA + HO2', [2.000000e+13, 0.0, 39390.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1825 reaction('C8H142-6 + O2 <=> C8H132-6,SA + HO2', [4.000000e+13, 0.0, 37190.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1826 reaction('C8H142-6 + O2 <=> C8H132-6,PA + HO2', [4.000000e+13, 0.0, 39390.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1827 reaction('C6H101-3,3 + C2H3 <=> C8H131-5,3-4,TA', [4.400000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?C275, 2006 # Reaction 1828 reaction('B13DE2M + C3H5-S <=> C8H131-5,3,TA', [4.400000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?C275, 2006 # Reaction 1829 reaction('C6H10D24 + C2H3 <=> C8H131-5,3,SA', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?C275, 2006 # Reaction 1830 reaction('C4H6 + C4H71-3 <=> C8H131-5,3,PA', [1.300000e+03, 2.48, 8520.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?C275, 2006 # Reaction 1831 reaction('C5H81-3 + C3H5-S <=> C8H132-6,SA', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?C275, 2006 # Reaction 1832 reaction('C4H6 + C4H71-3 <=> C8H132-6,PA', [1.300000e+03, 2.48, 8520.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250?C275, 2006 # Reaction 1833 reaction('C6H101-3,3 <=> C2H3 + C4H72-2', [2.500000e+15, 0.0, 99500.0]) # \AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH # Reaction 1834 reaction('C6H10D24 <=> C3H5-S + C3H5-S', [2.500000e+15, 0.0, 99500.0]) # \AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH # Reaction 1835 reaction('C8H131-5,3-4,TA + HO2 <=> C8H131-5,3-4,TAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# # Reaction 1836 reaction('C8H131-5,3,TA + HO2 <=> C8H131-5,3,TAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# # Reaction 1837 reaction('C8H131-5,3,SA + HO2 <=> C8H131-5,3,SAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# # Reaction 1838 reaction('C8H131-5,3,PA + HO2 <=> C8H131-5,3,PAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# # Reaction 1839 reaction('C8H132-6,SA + HO2 <=> C8H132-6,SAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# # Reaction 1840 reaction('C8H132-6,PA + HO2 <=> C8H132-6,PAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL + HO2 = ALLYLOXY + OH# # Reaction 1841 reaction('C4H71-3 + C2H3COCH3 <=> C8H131-5,3-4,TAO', [2.500000e+10, 0.0, 10090.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1842 reaction('C4H71-3 + C2H3COCH3 <=> C8H131-5,3,TAO', [2.500000e+10, 0.0, 10090.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1843 reaction('C4H71-3 + SC3H5CHO <=> C8H131-5,3,SAO', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1844 reaction('C7H111-5,3,6P + CH2O <=> C8H131-5,3,PAO', [1.000000e+11, 0.0, 3496.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1845 reaction('C4H71-3 + SC3H5CHO <=> C8H132-6,SAO', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1846 reaction('C7H111-5,1P + CH2O <=> C8H132-6,PAO', [1.000000e+11, 0.0, 3496.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1847 reaction('CC5H9-A + C2H2 <=> C7H111-5,3,6P', [1.320000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1848 reaction('C5H92-5 + C2H2 <=> C7H111-5,1P', [1.320000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # ______________________________________________________________________________ # \REACTIONCLASS: \RP_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1849 reaction('C4H71-4 + O2 <=> C4H6 + HO2', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: !JET SURF 2.0 # Reaction 1850 reaction('C4H71-4 + O2 <=> C4H71-4O2', [6.865000e+16, -1.627, 198.7]) # Reaction 1851 reaction('C4H71-4 + HO2 <=> C4H7O1-4 + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 1852 reaction('CH3O2 + C4H71-4 <=> CH3O + C4H7O1-4', [7.000000e+12, 0.0, -1000.0]) # Reaction 1853 reaction('C4H71-4O2 + H2 <=> C4H71-4OOH + H', [3.010000e+13, 0.0, 26030.0]) # Reaction 1854 reaction('C4H71-4O2 + HO2 <=> C4H71-4OOH + O2', [1.750000e+10, 0.0, -3275.0]) # Reaction 1855 reaction('C4H71-4O2 + H2O2 <=> C4H71-4OOH + HO2', [2.400000e+12, 0.0, 10000.0]) # Reaction 1856 reaction('C4H71-4O2 + CH4 <=> C4H71-4OOH + CH3', [1.120000e+13, 0.0, 24640.0]) # Reaction 1857 reaction('C4H71-4O2 + CH3OH <=> C4H71-4OOH + CH2OH', [6.300000e+12, 0.0, 19360.0]) # Reaction 1858 reaction('C4H71-4O2 + CH2O <=> C4H71-4OOH + HCO', [5.600000e+12, 0.0, 13600.0]) # Reaction 1859 reaction('C4H71-4O2 + C2H6 <=> C4H71-4OOH + C2H5', [1.700000e+13, 0.0, 20460.0]) # Reaction 1860 reaction('C4H71-4O2 + CH3CHO <=> C4H71-4OOH + CH3CO', [2.800000e+12, 0.0, 13600.0]) # Reaction 1861 reaction('C4H71-4O2 + C2H4 <=> C4H71-4OOH + C2H3', [1.130000e+13, 0.0, 30430.0]) # Reaction 1862 reaction('C4H71-4O2 + C3H6 <=> C4H71-4OOH + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # Reaction 1863 reaction('C4H71-4O2 + C2H5CHO <=> C4H71-4OOH + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # Reaction 1864 reaction('C4H71-4O2 + C2H3CHO <=> C4H71-4OOH + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # Reaction 1865 reaction('C4H71-4O2 + C3H8 <=> C4H71-4OOH + NC3H7', [1.700000e+13, 0.0, 20460.0]) # Reaction 1866 reaction('C4H71-4O2 + C3H8 <=> C4H71-4OOH + IC3H7', [2.000000e+12, 0.0, 17000.0]) # Reaction 1867 reaction('C4H71-4O2 + CH3 <=> C4H7O1-4 + CH3O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1868 reaction('C4H71-4O2 + C2H5 <=> C4H7O1-4 + C2H5O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1869 reaction('C4H71-4O2 + IC3H7 <=> C4H7O1-4 + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1870 reaction('C4H71-4O2 + NC3H7 <=> C4H7O1-4 + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1871 reaction('C4H71-4O2 + C3H5-A <=> C4H7O1-4 + C3H5O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1872 reaction('C4H71-4O2 + PC4H9 <=> C4H7O1-4 + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1873 reaction('C4H71-4O2 + SC4H9 <=> C4H7O1-4 + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1874 reaction('C4H71-4O2 + C4H71-3 <=> C4H7O1-4 + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1875 reaction('C4H71-4OOH <=> C4H7O1-4 + OH', [1.500000e+16, 0.0, 42500.0]) # Reaction 1876 reaction('C4H71-4O2 + CH3O2 => C4H7O1-4 + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1877 reaction('C4H71-4O2 + CH3CO3 => C4H7O1-4 + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1878 reaction('C4H71-4O2 + C2H5O2 => C4H7O1-4 + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1879 reaction('C4H71-4O2 + NC3H7O2 => C4H7O1-4 + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1880 reaction('C4H71-4O2 + IC3H7O2 => C4H7O1-4 + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1881 reaction('C4H71-4O2 + C4H71-4O2 => C4H7O1-4 + C4H7O1-4 + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1882 reaction('C4H71-4O2 + SC4H9O2 => C4H7O1-4 + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # Reaction 1883 reaction('C4H71-4O2 <=> C4H61-3OOH4', [4.009000e+08, 1.1, 30100.0]) # Reaction 1884 reaction('C4H61-3OOH4 <=> C2H3CHOCH2 + OH', [1.710000e+09, 1.06, 10900.0]) # Reaction 1885 reaction('C4H61-3OOH4 <=> C4H6O25 + OH', [1.720000e+08, 0.76, 11100.0]) # Reaction 1886 reaction('C2H3CHOCH2 + H => C2H3 + CH2CO + H2', [5.000000e+12, 0.0, 0.0]) # Reaction 1887 reaction('C2H3CHOCH2 + O => C2H3 + CH2CO + OH', [5.000000e+12, 0.0, 0.0]) # Reaction 1888 reaction('C2H3CHOCH2 + OH => C2H3 + CH2CO + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 1889 reaction('C2H3CHOCH2 + HO2 => C2H3 + CH2CO + H2O2', [1.000000e+13, 0.0, 15000.0]) # Reaction 1890 reaction('C2H3CHOCH2 + CH3 => C2H3 + CH2CO + CH4', [2.000000e+11, 0.0, 10000.0]) # Reaction 1891 reaction('C2H3CHOCH2 + CH3O2 => C2H3 + CH2CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # Reaction 1892 reaction('C4H6O25 + H <=> CH2CHCHCHO + H2', [5.000000e+12, 0.0, 0.0]) # Reaction 1893 reaction('C4H6O25 + O <=> CH2CHCHCHO + OH', [5.000000e+12, 0.0, 0.0]) # Reaction 1894 reaction('C4H6O25 + OH <=> CH2CHCHCHO + H2O', [5.000000e+12, 0.0, 0.0]) # Reaction 1895 reaction('C4H6O25 + HO2 <=> CH2CHCHCHO + H2O2', [1.000000e+13, 0.0, 15000.0]) # Reaction 1896 reaction('C4H6O25 + CH3 <=> CH2CHCHCHO + CH4', [2.000000e+11, 0.0, 10000.0]) # Reaction 1897 reaction('C4H6O25 + CH3O2 <=> CH2CHCHCHO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # Reaction 1898 reaction('C4H61-3OOH4 + HO2 <=> C4H6O1-3OOH4 + OH', [4.100000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # Reaction 1899 reaction('C4H61-3OOH4 + HO2 <=> C4H6O2-1OOH4 + OH', [4.100000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # Reaction 1900 reaction('C4H6O1-3OOH4 <=> C2H3CHO + CH2O + OH', [6.700000e+39, -8.38, 22782.0]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # Reaction 1901 reaction('C4H6O1-3OOH4 <=> C2H3 + HO2CH2CHO', [2.670000e+34, -6.63, 22672.0]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # ______________________________________________________________________________ # \REACTIONCLASS: \RSP_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1902 reaction('C4H71-1 + O2 <=> C4H71-1O2', [4.070000e+27, -4.67, 5222.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1903 reaction('C4H71-1O2 <=> C3H6CHO-3 + O', [1.220000e+29, -4.71, 42340.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1904 reaction('C4H71-1O2 <=> C2H5CHCO + OH', [1.550000e+24, -3.87, 49850.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # ______________________________________________________________________________ # \REACTIONCLASS: \RSV_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 1905 reaction('C4H71-2 + O2 <=> C4H71-2O2', [4.070000e+27, -4.67, 5222.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1906 reaction('C4H71-2O2 <=> C2H5COCH2 + O', [1.220000e+29, -4.71, 42340.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1907 reaction('C4H72-2 + O2 <=> C4H72-2O2', [4.070000e+27, -4.67, 5222.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1908 reaction('C4H72-2O2 <=> CH3CHCOCH3 + O', [1.220000e+29, -4.71, 42340.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # *******************************************H ADDITION*********************************************! # Reaction 1909 pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0], [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0], [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0], [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0], [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0], [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 6% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 18% # Reaction 1910 pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0], [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0], [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0], [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0], [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0], [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 6% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 1911 pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0], [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0], [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0], [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0], [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0], [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 20% # Reaction 1912 pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0], [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0], [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0], [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0], [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0], [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 18% # Reaction 1913 pdep_arrhenius('C4H8-1 + H <=> PC4H9', [(0.001, 'atm'), 1.350000e+15, -2.81, 1570.0], [(0.01, 'atm'), 5.200000e+16, -2.97, 1992.0], [(0.1, 'atm'), 1.910000e+21, -3.97, 4636.0], [(1.0, 'atm'), 1.900000e+31, -6.46, 11968.0], [(10.0, 'atm'), 2.100000e+40, -8.6, 21058.0], [(100.0, 'atm'), 1.440000e+37, -7.21, 24896.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 20% # FIT FROM 500-2000 K ERROR IN FIT 21% # FIT FROM 500-2000 K ERROR IN FIT 24% # FIT FROM 500-2000 K ERROR IN FIT 28% # FIT FROM 500-2000 K ERROR IN FIT 21% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 1914 pdep_arrhenius('C4H8-1 + H <=> PC4H9', [(0.001, 'atm'), 4.330000e+20, -4.16, -263.0], [(0.01, 'atm'), 1.780000e+22, -4.33, 186.0], [(0.1, 'atm'), 1.980000e+26, -5.18, 2518.0], [(1.0, 'atm'), 3.780000e+32, -6.63, 7265.0], [(10.0, 'atm'), 8.790000e+34, -6.91, 10952.0], [(100.0, 'atm'), 7.800000e+28, -4.79, 10355.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 25% # FIT FROM 500-2000 K ERROR IN FIT 26% # FIT FROM 500-2000 K ERROR IN FIT 28% # FIT FROM 500-2000 K ERROR IN FIT 28% # FIT FROM 500-2000 K ERROR IN FIT 18% # FIT FROM 500-2000 K ERROR IN FIT 9% # Reaction 1915 pdep_arrhenius('C4H8-1 + H <=> SC4H9', [(0.001, 'atm'), 4.070000e+22, -4.51, -771.0], [(0.01, 'atm'), 3.900000e+24, -4.78, -34.0], [(0.1, 'atm'), 2.030000e+29, -5.81, 2970.0], [(1.0, 'atm'), 3.530000e+34, -6.95, 7525.0], [(10.0, 'atm'), 1.190000e+34, -6.42, 9810.0], [(100.0, 'atm'), 1.370000e+26, -3.79, 8012.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 24% # FIT FROM 500-2000 K ERROR IN FIT 25% # FIT FROM 500-2000 K ERROR IN FIT 26% # FIT FROM 500-2000 K ERROR IN FIT 22% # FIT FROM 500-2000 K ERROR IN FIT 12% # FIT FROM 500-2000 K ERROR IN FIT 6% # Reaction 1916 pdep_arrhenius('C4H8-1 + H <=> SC4H9', [(0.001, 'atm'), 3.520000e+12, -2.15, 1466.0], [(0.01, 'atm'), 1.020000e+14, -2.28, 1799.0], [(0.1, 'atm'), 1.160000e+18, -3.13, 4049.0], [(1.0, 'atm'), 5.220000e+27, -5.53, 10963.0], [(10.0, 'atm'), 4.330000e+37, -7.92, 20354.0], [(100.0, 'atm'), 2.220000e+36, -7.06, 25203.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 23% # FIT FROM 500-2000 K ERROR IN FIT 23% # FIT FROM 500-2000 K ERROR IN FIT 26% # FIT FROM 500-2000 K ERROR IN FIT 31% # FIT FROM 500-2000 K ERROR IN FIT 24% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 1917 pdep_arrhenius('C4H8-2 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 8.960000e+06, 1.86, 6209.0], [(0.01, 'atm'), 1.920000e+07, 1.77, 6443.0], [(0.1, 'atm'), 3.970000e+09, 1.11, 8097.0], [(1.0, 'atm'), 3.010000e+17, -1.09, 14023.0], [(10.0, 'atm'), 1.880000e+29, -4.33, 24297.0], [(100.0, 'atm'), 5.150000e+33, -5.39, 32601.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 6% # FIT FROM 500-2000 K ERROR IN FIT 19% # Reaction 1918 pdep_arrhenius('C4H8-2 + H <=> C3H6 + CH3', [(0.001, 'atm'), 6.390000e+09, 1.29, 1834.0], [(0.01, 'atm'), 2.600000e+10, 1.12, 2267.0], [(0.1, 'atm'), 2.480000e+13, 0.29, 4456.0], [(1.0, 'atm'), 2.910000e+19, -1.39, 9365.0], [(10.0, 'atm'), 6.130000e+23, -2.53, 14463.0], [(100.0, 'atm'), 1.230000e+20, -1.35, 15762.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 1% # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 7% # FIT FROM 500-2000 K ERROR IN FIT 19% # Reaction 1919 pdep_arrhenius('C4H8-2 + H <=> PC4H9', [(0.001, 'atm'), 3.900000e+14, -2.55, 1729.0], [(0.01, 'atm'), 1.410000e+16, -2.71, 2133.0], [(0.1, 'atm'), 4.310000e+20, -3.69, 4719.0], [(1.0, 'atm'), 4.030000e+30, -6.17, 12020.0], [(10.0, 'atm'), 5.190000e+39, -8.33, 21137.0], [(100.0, 'atm'), 5.170000e+36, -6.98, 25063.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 22% # FIT FROM 500-2000 K ERROR IN FIT 22% # FIT FROM 500-2000 K ERROR IN FIT 25% # FIT FROM 500-2000 K ERROR IN FIT 29% # FIT FROM 500-2000 K ERROR IN FIT 22% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 1920 pdep_arrhenius('C4H8-2 + H <=> SC4H9', [(0.001, 'atm'), 8.340000e+21, -4.21, -602.0], [(0.01, 'atm'), 6.790000e+23, -4.46, 82.0], [(0.1, 'atm'), 2.850000e+28, -5.47, 3003.0], [(1.0, 'atm'), 5.450000e+33, -6.61, 7559.0], [(10.0, 'atm'), 2.330000e+33, -6.11, 9893.0], [(100.0, 'atm'), 3.270000e+25, -3.51, 8145.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 25% # FIT FROM 500-2000 K ERROR IN FIT 26% # FIT FROM 500-2000 K ERROR IN FIT 28% # FIT FROM 500-2000 K ERROR IN FIT 24% # FIT FROM 500-2000 K ERROR IN FIT 14% # FIT FROM 500-2000 K ERROR IN FIT 7% # Reaction 1921 pdep_arrhenius('C4H8-1 + H <=> C4H8-2 + H', [(0.001, 'atm'), 2.980000e+07, 1.86, 3575.0], [(0.01, 'atm'), 6.110000e+07, 1.77, 3794.0], [(0.1, 'atm'), 4.780000e+09, 1.24, 5152.0], [(1.0, 'atm'), 1.020000e+15, -0.25, 9233.0], [(10.0, 'atm'), 6.510000e+20, -1.82, 14806.0], [(100.0, 'atm'), 4.440000e+19, -1.37, 17409.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 0% # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 5% # FIT FROM 500-2000 K ERROR IN FIT 16% # Reaction 1922 pdep_arrhenius('C4H8-1 + H <=> C4H8-2 + H', [(0.001, 'atm'), 1.550000e+04, 2.32, 7049.0], [(0.01, 'atm'), 2.360000e+04, 2.27, 7177.0], [(0.1, 'atm'), 6.600000e+05, 1.86, 8201.0], [(1.0, 'atm'), 1.150000e+12, 0.11, 12789.0], [(10.0, 'atm'), 8.800000e+23, -3.17, 22546.0], [(100.0, 'atm'), 3.720000e+31, -5.16, 32234.0], options='duplicate') # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 4% # FIT FROM 500-2000 K ERROR IN FIT 4% # FIT FROM 500-2000 K ERROR IN FIT 2% # FIT FROM 500-2000 K ERROR IN FIT 3% # FIT FROM 500-2000 K ERROR IN FIT 6% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 1923 pdep_arrhenius('SC4H9 <=> PC4H9', [(0.001, 'atm'), 9.600000e+37, -11.04, 38840.0], [(0.01, 'atm'), 6.050000e+40, -11.26, 39461.0], [(0.1, 'atm'), 1.640000e+47, -12.49, 43112.0], [(1.0, 'atm'), 6.530000e+55, -14.27, 50351.0], [(10.0, 'atm'), 2.130000e+56, -13.71, 54866.0], [(100.0, 'atm'), 6.020000e+45, -10.07, 53399.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 43% # FIT FROM 500-2000 K ERROR IN FIT 44% # FIT FROM 500-2000 K ERROR IN FIT 46% # FIT FROM 500-2000 K ERROR IN FIT 40% # FIT FROM 500-2000 K ERROR IN FIT 23% # FIT FROM 500-2000 K ERROR IN FIT 10% # Reaction 1924 pdep_arrhenius('PC4H9 <=> C2H4 + C2H5', [(0.001, 'atm'), 3.440000e+34, -8.1, 28397.0], [(0.01, 'atm'), 1.110000e+39, -9.05, 31891.0], [(0.1, 'atm'), 7.740000e+42, -9.78, 35771.0], [(1.0, 'atm'), 7.470000e+43, -9.67, 38722.0], [(10.0, 'atm'), 2.060000e+39, -7.97, 38955.0], [(100.0, 'atm'), 1.480000e+29, -4.71, 35950.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 35% # FIT FROM 500-2000 K ERROR IN FIT 34% # FIT FROM 500-2000 K ERROR IN FIT 29% # FIT FROM 500-2000 K ERROR IN FIT 20% # FIT FROM 500-2000 K ERROR IN FIT 10% # FIT FROM 500-2000 K ERROR IN FIT 6% # Reaction 1925 pdep_arrhenius('PC4H9 <=> C3H6 + CH3', [(0.001, 'atm'), 3.710000e+25, -5.81, 34965.0], [(0.01, 'atm'), 1.850000e+27, -6.01, 35481.0], [(0.1, 'atm'), 2.460000e+32, -7.16, 38637.0], [(1.0, 'atm'), 2.050000e+42, -9.61, 46415.0], [(10.0, 'atm'), 4.980000e+48, -10.97, 54456.0], [(100.0, 'atm'), 2.230000e+42, -8.68, 56601.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 24% # FIT FROM 500-2000 K ERROR IN FIT 25% # FIT FROM 500-2000 K ERROR IN FIT 28% # FIT FROM 500-2000 K ERROR IN FIT 29% # FIT FROM 500-2000 K ERROR IN FIT 19% # FIT FROM 500-2000 K ERROR IN FIT 14% # Reaction 1926 pdep_arrhenius('SC4H9 <=> C2H4 + C2H5', [(0.001, 'atm'), 8.300000e+25, -5.75, 39343.0], [(0.01, 'atm'), 4.120000e+27, -5.94, 39859.0], [(0.1, 'atm'), 5.570000e+32, -7.1, 43029.0], [(1.0, 'atm'), 4.540000e+42, -9.54, 50839.0], [(10.0, 'atm'), 1.060000e+49, -10.9, 58899.0], [(100.0, 'atm'), 9.940000e+42, -8.7, 61203.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 24% # FIT FROM 500-2000 K ERROR IN FIT 25% # FIT FROM 500-2000 K ERROR IN FIT 28% # FIT FROM 500-2000 K ERROR IN FIT 29% # FIT FROM 500-2000 K ERROR IN FIT 18% # FIT FROM 500-2000 K ERROR IN FIT 15% # Reaction 1927 pdep_arrhenius('SC4H9 <=> C3H6 + CH3', [(0.001, 'atm'), 2.890000e+40, -9.76, 33601.0], [(0.01, 'atm'), 1.800000e+44, -10.5, 37007.0], [(0.1, 'atm'), 2.510000e+46, -10.73, 40237.0], [(1.0, 'atm'), 4.740000e+44, -9.85, 41841.0], [(10.0, 'atm'), 3.790000e+37, -7.44, 40604.0], [(100.0, 'atm'), 4.790000e+26, -4.01, 36898.0]) # \AUTHOR: !\REF: # FIT FROM 500-2000 K ERROR IN FIT 32% # FIT FROM 500-2000 K ERROR IN FIT 30% # FIT FROM 500-2000 K ERROR IN FIT 23% # FIT FROM 500-2000 K ERROR IN FIT 15% # FIT FROM 500-2000 K ERROR IN FIT 8% # FIT FROM 500-2000 K ERROR IN FIT 6% # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 1928 reaction('C4H71-1OH + H <=> PC4H8OH-1', [4.267950e+12, 0.492750689836, 4444.57662661]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1929 reaction('NC3H7CHO + H <=> PC4H8OH-1', [9.800000e+10, 1.19205556992, 8785.56579046]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1930 reaction('C2H3OH + C2H5 <=> PC4H8OH-1', [3.000000e+06, 1.83442276698, 7337.92313844]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1931 reaction('C4H8-1 + OH <=> PC4H8OH-2', [2.100000e+06, 1.80584359239, -3292.33399357]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1932 reaction('C4H71-1OH + H <=> PC4H8OH-2', [1.600000e+10, 1.11403297478, 4389.23773366]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1933 reaction('C4H72-1OH + H <=> PC4H8OH-2', [2.700000e+11, -0.13433162413, 1584.65884108]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1934 reaction('C3H6 + CH2OH <=> PC4H8OH-3', [7.000000e+03, 2.42680725691, 7063.51429494]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1935 reaction('C4H71-4OH + H <=> PC4H8OH-3', [1.500000e+11, 0.882811615103, 2750.6293851]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1936 reaction('SC4H8OH-1 <=> PC4H8OH-3', [2.900000e+08, 1.37714323923, 37865.9705441]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1937 reaction('C3H6 + CH2OH <=> PC4H8OH-4', [7.000000e+03, 2.42680725691, 7063.51429494]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1938 reaction('C4H71-4OH + H <=> PC4H8OH-4', [1.500000e+11, 0.882811615103, 2750.6293851]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1939 reaction('SC4H8OH-1 <=> PC4H8OH-4', [2.900000e+08, 1.37714323923, 37865.9705441]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1940 reaction('NC3H7CHO + H <=> PC4H9O', [4.700000e+09, 1.43469379654, 4357.89006048]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1941 reaction('NC3H7 + CH2O <=> PC4H9O', [5.000000e+03, 2.42516348674, 3238.89516311]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1942 reaction('C4H71-2OH + H <=> SC4H8OH-2', [1.400000e+08, 1.51550214631, 218.841417907]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1943 reaction('C2H5COCH3 + H <=> SC4H8OH-2', [7.000000e+07, 1.80134205573, 13223.1219633]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1944 reaction('C4H8-1 + OH <=> SC4H8OH-1', [7.000000e+05, 1.80188194674, -3290.2438057]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1945 reaction('C2H3OH + C2H5 <=> SC4H8OH-1', [6.400000e+06, 1.67089578771, 10270.2427563]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1946 reaction('C4H8-2 + OH <=> SC4H8OH-3', [1.400000e+06, 1.80188194674, -3290.2438057]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1947 reaction('SC3H5OH + CH3 <=> SC4H8OH-3', [6.400000e+06, 1.67089578771, 10270.2427563]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1948 reaction('C2H5COCH3 + H <=> SC4H9O', [2.700000e+07, 1.75632567406, 6206.15193212]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1949 reaction('C2H5CHO + CH3 <=> SC4H9O', [1.200000e+04, 2.28382558988, 7978.10227873]) # \AUTHOR: !\REF:J. ZA?? DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519?C526 # Reaction 1950 reaction('C4H71-4OH + OH <=> C4H64,2-1OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # Reaction 1951 reaction('C4H71-4OH + HO2 <=> C4H64,2-1OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # ______________________________________________________________________________ # \REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 1952 reaction('PC4H8OH-2 + O2 <=> PC4H8OH-2O2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1953 reaction('PC4H8OH-2O2 <=> SQC4H8OP', [2.910000e+12, -0.226, 22300.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1954 reaction('PC4H8OH-2O2 <=> C4H72-1OH + HO2', [3.640000e+14, -0.711, 32710.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1955 reaction('PC4H8OH-2O2 <=> C4H71-1OH + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1956 reaction('SQC4H8OP => C2H5CHO + CH2O + OH', [5.360000e+12, -0.08, 10790.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1957 reaction('PC4H8OH-2O2 <=> NC4KET21OH + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: !DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH SC4H8OH-1 SYSTEM) # Reaction 1958 reaction('C4H72-1OH + OH <=> C4H64,2-1OH + H2O', [2.020000e+06, 2.2, -436.92]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1959 reaction('C4H72-1OH + OH <=> C4H63,1-1OH + H2O', [2.690000e+06, 2.2, -436.92]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1960 reaction('C4H72-1OH + HO2 <=> C4H64,2-1OH + H2O2', [1.725000e-01, 4.0, 12103.0]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1961 reaction('C4H72-1OH + HO2 <=> C4H63,1-1OH + H2O2', [2.300000e-01, 4.0, 12103.0]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1962 reaction('C4H71-1OH + OH <=> C4H63,1-1OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH # Reaction 1963 reaction('C4H71-1OH + HO2 <=> C4H63,1-1OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH # Reaction 1964 reaction('C4H64,2-1OH <=> C4H6 + OH', [7.035000e+16, -1.012, 36070.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?C2055 # Reaction 1965 reaction('C4H63,1-1OH <=> C4H5OH-13 + H', [7.722000e+12, 0.488, 43940.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?C2055 # Reaction 1966 reaction('C4H5OH-13 <=> C4H5-N + OH', [5.610000e+21, -1.612, 106000.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?C2055 # Reaction 1967 reaction('C4H5OH-13 <=> C2H3 + CH2CHO', [2.816000e+24, -2.381, 90130.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?C2055 # Reaction 1968 reaction('NC4KET21OH + OH <=> C2H4COCH2OH + H2O', [8.450000e+11, 0.0, -228.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1969 reaction('NC4KET21OH + HO2 <=> C2H4COCH2OH + H2O2', [2.000000e+11, 0.0, 8698.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1970 reaction('NC4KET21OH + O <=> C2H4COCH2OH + OH', [3.070000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1971 reaction('NC4KET21OH + H <=> C2H4COCH2OH + H2', [4.460000e+06, 2.0, 3200.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1972 reaction('NC4KET21OH + O2 <=> C2H4COCH2OH + HO2', [1.550000e+13, 0.0, 41970.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1973 reaction('NC4KET21OH + CH3 <=> C2H4COCH2OH + CH4', [1.740000e+00, 3.46, 3680.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1974 reaction('NC4KET21OH + CH3O <=> C2H4COCH2OH + CH3OH', [1.450000e+11, 0.0, 2771.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1975 reaction('NC4KET21OH + CH3O2 <=> C2H4COCH2OH + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1976 reaction('NC4KET21OH + C2H3 <=> C2H4COCH2OH + C2H4', [3.000000e+11, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1977 reaction('NC4KET21OH + C2H5 <=> C2H4COCH2OH + C2H6', [3.000000e+10, 0.0, 8600.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1978 reaction('C2H4COCH2OH <=> CH3CHCO + CH2OH', [9.440000e+29, -4.93, 38330.0]) # \AUTHOR: !\REF:ANALOGY WITH SC4H9<=>C3H6+CH3 # Reaction 1979 reaction('PC4H8OH-2O2 <=> SQC4H7OHP-4', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:SHARMA # Reaction 1980 reaction('SQC4H7OHP-4 <=> CY(CCCO)COH + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 1981 reaction('SQC4H7OHP-4 => OH + HOCH2CHO + C2H4', [3.080000e+08, 1.5, 23500.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 1982 reaction('CY(CCCO)COH + H => C2H4 + HOCH2CO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1983 reaction('CY(CCCO)COH + O => C2H4 + HOCH2CO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1984 reaction('CY(CCCO)COH + OH => C2H4 + HOCH2CO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1985 reaction('CY(CCCO)COH + HO2 => C2H4 + HOCH2CO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1986 reaction('CY(CCCO)COH + CH3 => C2H4 + HOCH2CO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1987 reaction('CY(CCCO)COH + CH3O2 => C2H4 + HOCH2CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1988 reaction('CY(CCCO)COH + H => CH2O + CH2CCH2OH + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1989 reaction('CY(CCCO)COH + O => CH2O + CH2CCH2OH + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1990 reaction('CY(CCCO)COH + OH => CH2O + CH2CCH2OH + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1991 reaction('CY(CCCO)COH + HO2 => CH2O + CH2CCH2OH + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1992 reaction('CY(CCCO)COH + CH3 => CH2O + CH2CCH2OH + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1993 reaction('CY(CCCO)COH + CH3O2 => CH2O + CH2CCH2OH + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1994 reaction('HOCH2CO <=> CH2OH + CO', [1.070000e+12, 0.63, 16900.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO # Reaction 1995 reaction('SQC4H7OHP-4 + O2 <=> SQC4H7OHP-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1996 reaction('SQC4H7OHP-4O2 <=> C4H6OHOOH1-4-3 + HO2', [1.440000e+07, 1.38, 28900.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1997 reaction('SQC4H7OHP-4O2 <=> NC4KET24OH-1 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1998 reaction('C4H6OHOOH1-4-3 => C2H3CHO + CH2OH + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1999 reaction('C4H6OHOOH1-4-3 => HOCH2CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2000 reaction('NC4KET24OH-1 => CH2O + HOCH2COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2001 reaction('HOCH2CHO + O2 <=> HOCH2CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2002 reaction('HOCH2CHO + O <=> HOCH2CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2003 reaction('HOCH2CHO + H <=> HOCH2CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2004 reaction('HOCH2CHO + OH <=> HOCH2CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2005 reaction('HOCH2CHO + HO2 <=> HOCH2CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2006 reaction('HOCH2CHO + CH3 <=> HOCH2CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2007 reaction('HOCH2CHO + CH3O2 <=> HOCH2CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2008 reaction('HOCH2CHO + CH3CO3 <=> HOCH2CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # ______________________________________________________________________________ # \REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 2009 reaction('SC4H8OH-1 + O2 <=> SC4H8OH-1O2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2010 reaction('SC4H8OH-1O2 <=> PQC4H8OS', [9.300000e+10, -0.036, 22890.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2011 reaction('SC4H8OH-1O2 <=> NC4KET12OH + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2012 reaction('PQC4H8OS => C2H5CHO + CH2O + OH', [6.700000e+39, -8.38, 22782.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2013 reaction('PQC4H8OS => C2H5 + HO2CH2CHO', [2.670000e+34, -6.63, 22672.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2014 reaction('SC4H8OH-1O2 <=> C4H71-2OH + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF:DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH PC4H8OH-2 SYSTEM) # Reaction 2015 reaction('SC4H8OH-1O2 <=> PQC4H7OHS-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF:SHARMA # Reaction 2016 reaction('PQC4H7OHS-3 <=> CCY(COCC)OH + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2017 reaction('PQC4H7OHS-3 => OH + CH2O + SC3H5OH', [1.230000e+09, 1.3, 24900.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2018 reaction('C4H71-2OH + OH <=> C4H63,1-2OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # Reaction 2019 reaction('C4H71-2OH + HO2 <=> C4H63,1-2OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # Reaction 2020 reaction('C4H63,1-2OH <=> C4H612 + OH', [7.035000e+16, -1.012, 36070.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?C2055 # Reaction 2021 reaction('NC4KET12OH + H <=> C2H5CHOHCO + H2', [1.000000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2022 reaction('NC4KET12OH + OH <=> C2H5CHOHCO + H2O', [1.700000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2023 reaction('NC4KET12OH + O <=> C2H5CHOHCO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2024 reaction('NC4KET12OH + HO2 <=> C2H5CHOHCO + H2O2', [9.500000e+03, 2.7, 11520.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2025 reaction('NC4KET12OH + CH3 <=> C2H5CHOHCO + CH4', [1.420000e-03, 4.58, 1966.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2026 reaction('NC4KET12OH + C2H5 <=> C2H5CHOHCO + C2H6', [7.360000e+04, 2.0, 5917.09]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2027 reaction('NC4KET12OH + CH3O <=> C2H5CHOHCO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2028 reaction('NC4KET12OH + CH3O2 <=> C2H5CHOHCO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2029 reaction('NC4KET12OH + O2 <=> C2H5CHOHCO + HO2', [9.030000e+13, 0.0, 43320.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2030 reaction('NC4KET12OH + C2H3 <=> C2H5CHOHCO + C2H4', [3.256000e+05, 2.0, 3965.69]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2031 reaction('NC4KET12OH + C2H5O <=> C2H5CHOHCO + C2H5OH', [6.030000e+11, 0.0, 3300.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2032 reaction('C2H5CHOHCO <=> C3H6OH1-1 + CO', [5.780000e+14, 0.0, 16843.51]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265?C286. # Reaction 2033 reaction('C3H6OH1-1 <=> C2H5CHO + H', [8.981000e+11, 0.271, 32990.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 2034 reaction('C2H3OH + CH3 <=> C3H6OH1-1', [2.040000e+40, -8.25, 24214.0], options='duplicate') # \AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 # Reaction 2035 reaction('C2H3OH + CH3 <=> C3H6OH1-1', [1.660000e+21, -3.17, 10241.0], options='duplicate') # \AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 # Reaction 2036 reaction('CCY(COCC)OH + H => OH + C2H3COCH3 + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2037 reaction('CCY(COCC)OH + O => OH + C2H3COCH3 + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2038 reaction('CCY(COCC)OH + OH => OH + C2H3COCH3 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2039 reaction('CCY(COCC)OH + HO2 => OH + C2H3COCH3 + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2040 reaction('CCY(COCC)OH + CH3 => OH + C2H3COCH3 + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2041 reaction('CCY(COCC)OH + CH3O2 => OH + C2H3COCH3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2042 reaction('CCY(COCC)OH + H => OH + SC3H5CHO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2043 reaction('CCY(COCC)OH + O => OH + SC3H5CHO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2044 reaction('CCY(COCC)OH + OH => OH + SC3H5CHO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2045 reaction('CCY(COCC)OH + HO2 => OH + SC3H5CHO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2046 reaction('CCY(COCC)OH + CH3 => OH + SC3H5CHO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2047 reaction('CCY(COCC)OH + CH3O2 => OH + SC3H5CHO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2048 reaction('CCY(COCC)OH + H => C2H3OH + CH3CO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2049 reaction('CCY(COCC)OH + O => C2H3OH + CH3CO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2050 reaction('CCY(COCC)OH + OH => C2H3OH + CH3CO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2051 reaction('CCY(COCC)OH + HO2 => C2H3OH + CH3CO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2052 reaction('CCY(COCC)OH + CH3 => C2H3OH + CH3CO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2053 reaction('CCY(COCC)OH + CH3O2 => C2H3OH + CH3CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2054 reaction('CCY(COCC)OH + H => HCO + SC3H5OH + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2055 reaction('CCY(COCC)OH + O => HCO + SC3H5OH + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2056 reaction('CCY(COCC)OH + OH => HCO + SC3H5OH + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2057 reaction('CCY(COCC)OH + HO2 => HCO + SC3H5OH + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2058 reaction('CCY(COCC)OH + CH3 => HCO + SC3H5OH + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2059 reaction('CCY(COCC)OH + CH3O2 => HCO + SC3H5OH + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2060 reaction('PQC4H7OHS-3 + O2 <=> PQC4H7OHS-3O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2061 reaction('PQC4H7OHS-3O2 <=> NC4KET13OH-2 + OH', [1.090000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2062 reaction('NC4KET13OH-2 => CH3CHO + HOCHCHO + OH', [1.050000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2063 reaction('PQC4H7OHS-3O2 <=> C4H7O2-1,3OOH', [2.910000e+12, -0.226, 22300.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2064 reaction('PQC4H7OHS-3O2 <=> C4H6OHOOH1-3-4 + HO2', [3.640000e+14, -0.711, 32710.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2065 reaction('PQC4H7OHS-3O2 <=> C4H6OHOOH2-2-1 + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2066 reaction('C4H7O2-1,3OOH => C3KET12 + CH2O + OH', [5.360000e+12, -0.08, 10790.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2067 reaction('C4H7O2-1,3OOH => HO2CH2CHO + CH3CHO + OH', [6.700000e+39, -8.38, 22782.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2068 reaction('PQC4H7OHS-3O2 <=> NC4KET24OH-3 + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2069 reaction('HOCHCHO + O <=> CHOCHO + OH', [1.460000e-03, 4.73, 1727.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2070 reaction('HOCHCHO + OH <=> CHOCHO + H2O', [5.810000e-03, 4.28, -3560.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2071 reaction('HOCHCHO + H <=> CHOCHO + H2', [9.450000e+02, 3.14, 8701.1]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2072 reaction('HOCHCHO + HO2 <=> CHOCHO + H2O2', [6.470000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2073 reaction('HOCHCHO + CH3 <=> CHOCHO + CH4', [2.035000e+00, 3.57, 7721.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2074 reaction('HOCHCHO + CH3O2 <=> CHOCHO + CH3O2H', [3.236000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2075 reaction('C4H6OHOOH1-3-4 => CH2O + PC3H4OH-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 # Reaction 2076 reaction('C4H6OHOOH2-2-1 => CH2O + PC3H4OH-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 # Reaction 2077 reaction('NC4KET24OH-3 => CH2O + CH3COCHOH + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 # Reaction 2078 reaction('PC3H4OH-3 <=> C2H3CHO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2079 reaction('PC3H4OH-3 <=> C3H5O', [5.480000e+45, -11.63, 44328.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2080 reaction('PC3H4OH-3 <=> CH2CCH2OH', [2.650000e+36, -8.86, 51019.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2081 reaction('PC3H4OH-3 + O2 <=> C2H3CHO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2082 reaction('PC3H4OH-1 <=> CH3CHCO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2083 reaction('PC3H4OH-1 <=> PC3H4OH-2', [2.650000e+36, -8.86, 51019.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2084 reaction('PC3H4OH-1 + O2 <=> CH3CHCO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2085 reaction('CH3COCHOH <=> CH3COCHO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2086 reaction('CH3COCHOH <=> CH3COCH2O', [5.480000e+45, -11.63, 44328.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2087 reaction('CH3COCHOH + O2 <=> CH3COCHO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # ______________________________________________________________________________ # \REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 2088 reaction('SC4H8OH-3 + O2 <=> SC4H8OH-3O2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2089 reaction('SC4H8OH-3O2 <=> SQC4H8OS', [2.910000e+12, -0.226, 22300.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2090 reaction('SC4H8OH-3O2 <=> C4H71-3OH + HO2', [3.640000e+14, -0.711, 32710.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2091 reaction('SC4H8OH-3O2 <=> C4H72-2OH + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2092 reaction('SQC4H8OS => CH3CHO + CH3CHO + OH', [2.680000e+13, -0.08, 10790.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2093 reaction('SC4H8OH-3O2 <=> NC4KET23OH + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2094 reaction('SC4H8OH-3O2 <=> SQC4H7OHS-4', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:SHARMA # Reaction 2095 reaction('SQC4H7OHS-4 <=> CCY(COCC)OH + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2096 reaction('SQC4H7OHS-4 => OH + CH3CHO + C2H3OH', [3.080000e+08, 1.5, 23500.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2097 reaction('C4H71-3OH + OH <=> C4H63,1-3OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2098 reaction('C4H71-3OH + HO2 <=> C4H63,1-3OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2099 reaction('C4H72-2OH + OH <=> C4H63,1-3OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2100 reaction('C4H72-2OH + HO2 <=> C4H63,1-3OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2101 reaction('C4H63,1-3OH <=> C4H6 + OH', [7.035000e+16, -1.012, 36070.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028?C2055 # Reaction 2102 reaction('NC4KET23OH + OH <=> CH3COCOHCH3 + H2O', [8.450000e+11, 0.0, -228.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2103 reaction('NC4KET23OH + HO2 <=> CH3COCOHCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2104 reaction('NC4KET23OH + O <=> CH3COCOHCH3 + OH', [3.070000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2105 reaction('NC4KET23OH + H <=> CH3COCOHCH3 + H2', [4.460000e+06, 2.0, 3200.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2106 reaction('NC4KET23OH + O2 <=> CH3COCOHCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2107 reaction('NC4KET23OH + CH3 <=> CH3COCOHCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2108 reaction('NC4KET23OH + CH3O <=> CH3COCOHCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2109 reaction('NC4KET23OH + CH3O2 <=> CH3COCOHCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2110 reaction('NC4KET23OH + C2H3 <=> CH3COCOHCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2111 reaction('NC4KET23OH + C2H5 <=> CH3COCOHCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2112 reaction('CH3COHCO + CH3 <=> CH3COCOHCH3', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2113 reaction('CH3COHCO + OH <=> SC2H4OH + CO2', [1.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2114 reaction('CH3COHCO + H <=> SC2H4OH + CO', [4.400000e+12, 0.0, 1459.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2115 reaction('SQC4H7OHS-4 + O2 <=> SQC4H7OHS-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2116 reaction('SQC4H7OHS-4O2 <=> NC4KET24OH-3 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2117 reaction('SQC4H7OHS-4O2 <=> C4H7O2-1,3OOH', [9.300000e+10, -0.036, 22890.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2118 reaction('SQC4H7OHS-4O2 <=> C4H6OHOOH1-2-3 + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2119 reaction('SQC4H7OHS-4O2 <=> NC4KET13OH-2 + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2120 reaction('C4H6OHOOH1-2-3 => CH2COHCHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2121 reaction('C4H6OHOOH1-2-3 => CH3CHO + SC2H2OH + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2122 reaction('SC2H2OH + HCO <=> CH2COHCHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2123 reaction('CH2COHCHO + H <=> CH2COHCO + H2', [1.340000e+13, 0.0, 3300.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2124 reaction('CH2COHCHO + O <=> CH2COHCO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2125 reaction('CH2COHCHO + OH <=> CH2COHCO + H2O', [9.240000e+06, 1.5, -962.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2126 reaction('CH2COHCHO + O2 <=> CH2COHCO + HO2', [1.005000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2127 reaction('CH2COHCHO + HO2 <=> CH2COHCO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2128 reaction('CH2COHCHO + CH3 <=> CH2COHCO + CH4', [2.608000e+06, 1.78, 5911.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2129 reaction('CH2COHCHO + C2H3 <=> CH2COHCO + C2H4', [1.740000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2130 reaction('CH2COHCHO + CH3O <=> CH2COHCO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2131 reaction('CH2COHCHO + CH3O2 <=> CH2COHCO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2132 reaction('SC2H2OH + CO <=> CH2COHCO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2133 reaction('SC2H2OH <=> CH2CO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2134 reaction('SC2H2OH <=> HCCOH + H', [5.400000e+46, -11.63, 44323.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2135 reaction('SC2H2OH <=> C2H2OH', [2.650000e+36, -8.86, 51019.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2136 reaction('SC2H2OH + O2 <=> CH2CO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2137 reaction('SC2H2OH + O2 <=> HCCOH + HO2', [5.512000e+03, 2.495, -414.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 2138 reaction('C4H8-1 + O <=> NC3H7 + HCO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2139 reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2140 reaction('C4H8-1 + O => C2H5CHCO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2141 reaction('C4H8-2 + O <=> CH3 + C2H5CO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2142 reaction('C4H8-2 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2143 reaction('C4H8-2 + O => C2H5CHCO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2144 reaction('SC4H9O2 <=> C4H8-2 + HO2', [7.250000e+09, 0.8, 29900.0], options='duplicate') # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2145 reaction('SC4H9O2 <=> C4H8-2 + HO2', [1.700000e+10, 0.67, 30700.0], options='duplicate') # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2146 pdep_arrhenius('C4H8OOH1-2 <=> C4H8-1 + HO2', [(0.01, 'atm'), 1.090000e+13, -1.38, 9113.0], [(0.1, 'atm'), 2.930000e+18, -2.6, 13142.0], [(1.0, 'atm'), 7.800000e+24, -4.05, 18999.0], [(2.0, 'atm'), 1.760000e+26, -4.32, 20657.0], [(5.0, 'atm'), 7.860000e+26, -4.35, 22246.0], [(10.0, 'atm'), 1.730000e+26, -4.06, 22736.0], [(30.0, 'atm'), 1.390000e+23, -3.04, 22032.0], [(50.0, 'atm'), 1.450000e+21, -2.43, 21227.0]) # \AUTHOR: !\REF:VILLANO # FIT FROM: 800-2000 K ERROR IN FIT: 10% # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # Reaction 2147 pdep_arrhenius('C4H8-1 + HO2 <=> C4H8OOH2-1', [(0.0133, 'atm'), 9.740000e+05, 0.41, 7570.0], [(1.0, 'atm'), 8.430000e+14, -1.76, 12124.0], [(10.0, 'atm'), 1.820000e+20, -3.03, 16135.0], [(100.0, 'atm'), 8.790000e+17, -2.04, 17111.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?C10225 # Reaction 2148 pdep_arrhenius('C4H8-1 + HO2 <=> C4H8O1-2 + OH', [(0.0133, 'atm'), 2.960000e+03, 2.45, 12199.0], [(1.0, 'atm'), 1.690000e+10, 0.51, 16606.0], [(10.0, 'atm'), 2.190000e+17, -1.48, 22209.0], [(100.0, 'atm'), 2.730000e+21, -2.51, 27857.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?C10225 # Reaction 2149 pdep_arrhenius('C4H8OOH2-1 <=> C4H8O1-2 + OH', [(0.0133, 'atm'), 2.750000e+22, -4.39, 12349.0], [(1.0, 'atm'), 2.440000e+29, -5.9, 17573.0], [(10.0, 'atm'), 1.520000e+30, -5.84, 19702.0], [(100.0, 'atm'), 1.930000e+20, -2.66, 16454.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?C10225 # Reaction 2150 pdep_arrhenius('C4H8-2 + HO2 <=> C4H8OOH2-3', [(0.0133, 'atm'), 2.530000e+12, -1.27, 10098.0], [(1.0, 'atm'), 1.340000e+11, -0.48, 8480.0], [(10.0, 'atm'), 1.930000e+17, -2.04, 12122.0], [(100.0, 'atm'), 4.450000e+19, -2.45, 14812.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?C10225 # Reaction 2151 pdep_arrhenius('C4H8-2 + HO2 <=> C4H8O2-3 + OH', [(0.0133, 'atm'), 7.650000e+05, 1.92622, 10745.0], [(1.0, 'atm'), 1.790000e+08, 1.25089, 12370.0], [(10.0, 'atm'), 1.750000e+15, -0.74, 17220.0], [(100.0, 'atm'), 8.370000e+20, -2.28314, 22838.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?C10225 # Reaction 2152 pdep_arrhenius('C4H8OOH2-3 <=> C4H8O2-3 + OH', [(0.0133, 'atm'), 3.020000e+19, -3.51, 9746.0], [(1.0, 'atm'), 6.370000e+24, -4.55, 13480.0], [(10.0, 'atm'), 1.390000e+28, -5.25, 16470.0], [(100.0, 'atm'), 1.540000e+27, -4.69, 17832.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218?C10225 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2153 reaction('C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O', [1.000000e+12, 0.0, 14340.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). # Reaction 2154 reaction('C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O', [5.620000e+11, 0.0, 12310.0]) # \AUTHOR: !\REF:IN ARAMCO (SEATTLE, AUGUST, 1988) # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H8-1\C4H8-2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H6 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2155 reaction('C4H6 <=> C4H5-I + H', [5.700000e+36, -6.27, 112353.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2156 reaction('C4H6 <=> C4H5-N + H', [5.300000e+44, -8.62, 123608.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2157 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94700.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2158 reaction('H2CC + C2H4 <=> C4H6', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 2159 reaction('C4H6 + H <=> C4H5-N + H2', [1.330000e+06, 2.53, 12240.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2160 reaction('C4H5-N + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2161 reaction('C4H6 + O <=> C4H5-N + OH', [7.500000e+06, 1.9, 3740.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2162 reaction('C4H6 + OH <=> C4H5-N + H2O', [6.200000e+06, 2.0, 3430.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2163 reaction('C4H5-N + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2164 reaction('C4H6 + CH3 <=> C4H5-N + CH4', [2.000000e+14, 0.0, 22800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2165 reaction('C4H6 + C2H3 <=> C4H5-N + C2H4', [5.000000e+13, 0.0, 22800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2166 reaction('C4H6 + C3H3 <=> C4H5-N + C3H4-A', [1.000000e+13, 0.0, 22500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2167 reaction('C4H6 + C3H5-A <=> C4H5-N + C3H6', [1.000000e+13, 0.0, 22500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2168 reaction('C4H6 + H <=> C4H5-I + H2', [6.650000e+05, 2.53, 9240.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2169 reaction('C4H5-I + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2170 reaction('C4H6 + O <=> C4H5-I + OH', [7.500000e+06, 1.9, 3740.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2171 reaction('C4H6 + OH <=> C4H5-I + H2O', [3.100000e+06, 2.0, 430.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2172 reaction('C4H5-I + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2173 reaction('C4H6 + CH3 <=> C4H5-I + CH4', [1.000000e+14, 0.0, 19800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2174 reaction('C4H6 + C2H3 <=> C4H5-I + C2H4', [2.500000e+13, 0.0, 19800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2175 reaction('C4H6 + C3H3 <=> C4H5-I + C3H4-A', [5.000000e+12, 0.0, 19500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2176 reaction('C4H6 + C3H5-A <=> C4H5-I + C3H6', [5.000000e+12, 0.0, 19500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 2177 pdep_arrhenius('C4H6 + H <=> C2H4 + C2H3', [(1.0, 'atm'), 1.460000e+30, -4.34, 21647.0], [(10.0, 'atm'), 5.450000e+30, -4.51, 21877.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2178 reaction('C4H6 + H <=> C3H4-P + CH3', [2.000000e+12, 0.0, 7000.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # Reaction 2179 reaction('C4H6 + H <=> C3H4-A + CH3', [2.000000e+12, 0.0, 7000.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 2180 reaction('C4H6 + O <=> C2H2 + C2H4O1-2', [1.000000e+08, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2181 reaction('C4H6 + O <=> SC3H5CO + H', [5.000000e+07, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2182 reaction('C4H6 + O <=> CH2CHCHCHO + H', [4.500000e+08, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 2183 reaction('C4H6 + OH <=> C2H3CHO + CH3', [1.370000e+12, 0.0, -1040.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2184 reaction('C4H6 + OH <=> C3H5-A + CH2O', [1.370000e+12, 0.0, -1040.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2185 reaction('C4H6 + HO2 <=> C4H6O25 + OH', [1.200000e+12, 0.0, 14000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2186 reaction('C4H6 + HO2 <=> C2H3CHOCH2 + OH', [4.800000e+12, 0.0, 14000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ============================================================================== # \SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2187 reaction('C4H6O25 <=> C4H4O + H2', [5.300000e+12, 0.0, 48500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2188 reaction('C2H3CHOCH2 <=> C4H6O23', [2.000000e+14, 0.0, 50600.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2189 reaction('C4H6O23 <=> SC3H5CHO', [1.950000e+13, 0.0, 49400.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2190 reaction('C4H6O23 <=> C2H4 + CH2CO', [5.750000e+15, 0.0, 69300.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2191 reaction('C4H6O23 <=> C2H2 + C2H4O1-2', [1.000000e+16, 0.0, 75800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ============================================================================== # \ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 # ============================================================================== # ============================================================================== # \SUBSPECIES: \FURAN # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2192 reaction('C4H4O <=> CO + C3H4-P', [1.780000e+15, 0.0, 77500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2193 reaction('C4H4O <=> C2H2 + CH2CO', [5.010000e+14, 0.0, 77500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ============================================================================== # \ENDSUBSPECIES: FURAN # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2194 pdep_arrhenius('C2H3 + C2H2 <=> C4H4 + H', [(0.0132, 'atm'), 7.200000e+13, -0.48, 6100.0], [(0.0263, 'atm'), 5.000000e+14, -0.71, 6700.0], [(0.12, 'atm'), 4.600000e+16, -1.25, 8400.0], [(1.0, 'atm'), 2.000000e+18, -1.68, 10600.0], [(10.0, 'atm'), 4.900000e+16, -1.13, 11800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2195 pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N', [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0], [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0], [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0], [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0], [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2196 pdep_arrhenius('C2H3 + C2H2 <=> C4H5-I', [(0.0132, 'atm'), 5.000000e+34, -8.42, 7900.0], [(0.0263, 'atm'), 2.100000e+36, -8.78, 9100.0], [(0.12, 'atm'), 1.000000e+37, -8.77, 9800.0], [(1.0, 'atm'), 1.600000e+46, -10.98, 18600.0], [(10.0, 'atm'), 5.100000e+53, -12.64, 28800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2197 pdep_arrhenius('C2H3 + C2H3 <=> C4H6', [(0.0263, 'atm'), 7.000000e+57, -13.82, 17629.0], [(0.12, 'atm'), 1.500000e+52, -11.97, 16056.0], [(1.0, 'atm'), 1.500000e+42, -8.84, 12483.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2198 pdep_arrhenius('C2H3 + C2H3 <=> C4H5-I + H', [(0.0263, 'atm'), 1.500000e+30, -4.95, 12958.0], [(0.12, 'atm'), 7.200000e+28, -4.49, 14273.0], [(1.0, 'atm'), 1.200000e+22, -2.44, 13654.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2199 pdep_arrhenius('C2H3 + C2H3 <=> C4H5-N + H', [(0.0263, 'atm'), 1.100000e+24, -3.28, 12395.0], [(0.12, 'atm'), 4.600000e+24, -3.38, 14650.0], [(1.0, 'atm'), 2.400000e+20, -2.04, 15361.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2200 pdep_arrhenius('C4H5-N <=> C4H5-I', [(0.0132, 'atm'), 2.400000e+60, -16.08, 47500.0], [(0.0263, 'atm'), 1.300000e+62, -16.38, 49600.0], [(0.12, 'atm'), 4.900000e+66, -17.26, 55400.0], [(1.0, 'atm'), 1.500000e+67, -16.89, 59100.0], [(10.0, 'atm'), 2.000000e+60, -14.46, 58600.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2201 pdep_arrhenius('C4H4 + H <=> C4H5-N', [(0.0132, 'atm'), 1.200000e+51, -12.57, 12300.0], [(0.0263, 'atm'), 4.200000e+50, -12.34, 12500.0], [(0.12, 'atm'), 1.100000e+50, -11.94, 13400.0], [(1.0, 'atm'), 1.300000e+51, -11.92, 16500.0], [(10.0, 'atm'), 6.200000e+45, -10.08, 15800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2202 pdep_arrhenius('C4H4 + H <=> C4H5-I', [(0.0132, 'atm'), 6.100000e+53, -13.19, 14200.0], [(0.0263, 'atm'), 9.600000e+52, -12.85, 14300.0], [(0.12, 'atm'), 2.100000e+52, -12.44, 15500.0], [(1.0, 'atm'), 4.900000e+51, -11.92, 17700.0], [(10.0, 'atm'), 1.500000e+48, -10.58, 18800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 2203 reaction('C4H5-N + H <=> C4H5-I + H', [3.100000e+26, -3.35, 17423.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2204 reaction('C4H5-N + H <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2205 reaction('C4H5-N + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2206 reaction('C4H5-N + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2207 reaction('C4H5-N + HO2 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2208 reaction('C4H5-N + O2 <=> CH2CHCHCHO + O', [3.000000e+11, 0.29, 11.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2209 reaction('C4H5-N + O2 <=> HCO + C2H3CHO', [9.200000e+16, -1.39, 1010.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2210 reaction('C4H5-N + O2 => H + CO + C2H3CHO', [5.190000e+15, -1.26, 3312.62]) # # \C2 # Reaction 2211 reaction('C4H5-I + H <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2212 reaction('C4H5-I + H <=> C3H3 + CH3', [2.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2213 reaction('C4H5-I + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2214 reaction('C4H5-I + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2215 reaction('C4H5-I + HO2 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2216 reaction('C4H5-I + O2 <=> CH2CO + CH2CHO', [2.160000e+10, 0.0, 2500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2217 reaction('C4H5-2 <=> C4H5-I', [1.500000e+67, -16.89, 59100.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2218 reaction('C4H5-2 + H <=> C4H5-I + H', [3.100000e+26, -3.35, 17423.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2219 reaction('C4H5-2 + HO2 => OH + C2H2 + CH3CO', [8.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2220 reaction('C4H5-2 + O2 <=> CH3CO + CH2CO', [2.160000e+10, 0.0, 2500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2221 reaction('C4H5-2 + OH <=> CH2OH + C3H3', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2222 reaction('C4H5-2 + O <=> CH2O + C3H3', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # Reaction 2223 reaction('C4H6 + C2H3 => C6H6 + H2 + H', [5.620000e+11, 0.0, 3240.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2224 reaction('C4H5-I + C2H2 <=> FULVENE + H', [9.738000e+26, -3.76, 21329.0]) # \AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 # Reaction 2225 reaction('C4H5-N + C2H2 <=> FULVENE + H', [1.740000e+19, -1.86, 12384.0]) # \AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 # Reaction 2226 reaction('C4H5-N + C2H2 <=> C6H6 + H', [1.600000e+16, -1.33, 5400.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2227 reaction('C4H5-N + C2H3 <=> C6H6 + H2', [1.840000e-13, 7.07, -3611.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2228 reaction('C4H5-2 + C2H <=> C3H3 + C3H3', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\ JAM6 # Reaction 2229 reaction('C4H5-2 + C2H2 <=> C6H6 + H', [5.000000e+14, 0.0, 25000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2230 reaction('C4H5-2 + C2H4 <=> C5H6 + CH3', [5.000000e+14, 0.0, 25000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H6 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H612 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2231 reaction('C4H612 <=> C4H5-I + H', [4.200000e+15, 0.0, 92600.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2232 reaction('C4H612 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2233 falloff_reaction('C3H3 + CH3 (+ M) <=> C4H612 (+ M)', kf=[1.500000e+12, 0.0, 0.0], kf0=[2.600000e+57, -11.94, 9770.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=9770.0)) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 2234 reaction('C4H612 + H <=> C4H5-I + H2', [1.700000e+05, 2.5, 2490.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2235 reaction('C4H612 + CH3 <=> C4H5-I + CH4', [7.000000e+13, 0.0, 18500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2236 reaction('C4H612 + O <=> C4H5-I + OH', [1.800000e+11, 0.7, 5880.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2237 reaction('C4H612 + OH <=> C4H5-I + H2O', [3.100000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \H_CAT_ISO \A \N \EA # ______________________________________________________________________________ # Reaction 2238 reaction('C4H612 + H <=> C4H6 + H', [2.000000e+13, 0.0, 4000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 2239 reaction('C4H612 + H <=> C3H4-A + CH3', [2.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2240 reaction('C4H612 + H <=> C3H4-P + CH3', [2.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 2241 reaction('C4H612 + O <=> CH2CO + C2H4', [1.200000e+08, 1.65, 327.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H612 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H6-2 # ------------------------------------------------------------------------------ # Reaction 2242 reaction('C4H6-2 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2243 reaction('C4H6-2 <=> C4H612', [3.000000e+13, 0.0, 67000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2244 reaction('C4H6-2 + H <=> C4H612 + H', [2.000000e+13, 0.0, 4000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2245 reaction('C4H6-2 + H <=> C4H5-2 + H2', [3.400000e+05, 2.5, 2490.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2246 reaction('C4H6-2 + H <=> CH3 + C3H4-P', [2.600000e+05, 2.5, 1000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2247 reaction('C4H6-2 <=> H + C4H5-2', [5.000000e+15, 0.0, 87300.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2248 reaction('C4H6-2 + CH3 <=> C4H5-2 + CH4', [1.400000e+14, 0.0, 18500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H6-2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H4 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2249 reaction('C4H3-I + H <=> C4H4', [3.400000e+43, -9.01, 12120.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 2250 reaction('C4H4 + H <=> C4H3-N + H2', [6.650000e+05, 2.53, 12240.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2251 reaction('C4H4 + OH <=> C4H3-N + H2O', [3.100000e+07, 2.0, 3430.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2252 reaction('C4H4 + H <=> C4H3-I + H2', [3.330000e+05, 2.53, 9240.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2253 reaction('C4H4 + OH <=> C4H3-I + H2O', [1.550000e+07, 2.0, 430.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2254 reaction('C4H4 + CH3 <=> C4H3-I + CH4', [5.000000e+13, 0.0, 19800.0]) # # Reaction 2255 reaction('C4H4 + CH3 <=> C4H3-N + CH4', [1.000000e+14, 0.0, 22800.0]) # # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 2256 reaction('C3H3 + CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 2257 reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 2258 reaction('C4H4 + OH <=> CH2O + C3H3', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\ JAM # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2259 falloff_reaction('C2H2 + C2H (+ M) <=> C4H3-N (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:2.5 C2H2:2.5', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) # Reaction 2260 falloff_reaction('C2H2 + C2H (+ M) <=> C4H3-I (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:2.5 C2H2:2.5', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) # Reaction 2261 reaction('C4H2 + H <=> C4H3-N', [1.100000e+42, -8.72, 15300.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2262 reaction('C4H2 + H <=> C4H3-I', [1.100000e+30, -4.92, 10800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2263 reaction('C4H3-N <=> C4H3-I', [4.100000e+43, -9.49, 53000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 2264 reaction('C4H3-N + H <=> C4H3-I + H', [2.500000e+20, -1.67, 10800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2265 reaction('C4H3-N + H <=> C2H2 + H2CC', [6.300000e+25, -3.34, 10014.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2266 reaction('C4H3-N + H <=> C4H4', [2.000000e+47, -10.26, 13070.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2267 reaction('C4H3-N + H <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2268 reaction('C4H3-N + OH <=> C4H2 + H2O', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2269 reaction('C4H3-N + C2H3 <=> C3H3 + C3H3', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\ JAM6 # Reaction 2270 reaction('C3H3 + CH <=> C4H3-I + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2271 reaction('C4H3-I + H <=> C2H2 + H2CC', [2.800000e+23, -2.55, 10780.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2272 reaction('C4H3-I + H <=> C4H2 + H2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2273 reaction('C4H3-I + OH <=> C4H2 + H2O', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2274 reaction('C4H3-I + O2 <=> HCCO + CH2CO', [7.860000e+16, -1.8, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2275 reaction('C4H3-I + CH2 <=> C3H4-A + C2H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # Reaction 2276 reaction('C4H4 + C2H <=> L-C6H4 + H', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2277 reaction('C4H3-N + C2H2 <=> L-C6H4 + H', [2.500000e+14, -0.56, 10600.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2278 reaction('C4H3-N + C2H2 <=> C-C6H4 + H', [6.900000e+46, -10.01, 30100.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2279 reaction('C4H3-N + C2H2 <=> C6H5', [9.600000e+70, -17.77, 31300.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2280 reaction('C4H3-I + CH3 <=> C5H6', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) # ______________________________________________________________________________ # \REACTIONCLASS: \MISCELLANEOUS \A \N \EA # ______________________________________________________________________________ # Reaction 2281 reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H4 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C4H2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2282 falloff_reaction('H2CC + C2H2 (+ M) <=> C4H4 (+ M)', kf=[3.500000e+05, 2.055, -2400.0], kf0=[1.400000e+60, -12.599, 7417.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 CH4:2.0 C2H6:3.0 C2H4:3.0 C2H2:3.0', falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ______________________________________________________________________________ # Reaction 2283 reaction('C2H2 + C2H <=> C4H2 + H', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2284 reaction('C4H2 + OH <=> H2C4O + H', [6.600000e+12, 0.0, -410.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2285 reaction('C4H2 + OH <=> CO + C3H3', [2.580000e+19, -2.44, 3034.0]) # \AUTHOR: !\ PROC COMB INST 31 185-193 (2007) # Reaction 2286 reaction('H2C4O + H <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2287 reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # Reaction 2288 reaction('C4H2 + C2H <=> C6H2 + H', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 2289 reaction('C4H2 + C2H <=> C6H3', [4.500000e+37, -7.68, 7100.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C4H2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \NC3H7CHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 2290 reaction('NC3H7CHO + O2 <=> NC3H7CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2291 reaction('NC3H7CHO + O <=> NC3H7CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2292 reaction('NC3H7CHO + H <=> NC3H7CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2293 reaction('NC3H7CHO + OH <=> NC3H7CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2294 reaction('NC3H7CHO + HO2 <=> NC3H7CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2295 reaction('NC3H7CHO + CH3 <=> NC3H7CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2296 reaction('NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2297 reaction('NC3H7CHO + OH <=> C3H6CHO-3 + H2O', [5.520000e+02, 3.12, -1176.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2298 reaction('NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2299 reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2300 reaction('NC3H7CHO + OH <=> C3H6CHO-2 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2301 reaction('NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2302 reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2303 reaction('NC3H7CHO + OH <=> C3H6CHO-1 + H2O', [5.280000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2304 reaction('NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2', [2.379000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2305 reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H', [2.379000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 2306 reaction('NC3H7CO <=> NC3H7 + CO', [1.000000e+11, 0.0, 9600.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2307 reaction('C2H5CHCO + H <=> C3H6CHO-3', [5.000000e+12, 0.0, 1200.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2308 reaction('C2H3CHO + CH3 <=> C3H6CHO-3', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2309 reaction('C3H6CHO-1 <=> C2H4 + CH2CHO', [7.400000e+11, 0.0, 21970.0]) # \AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. # ============================================================================== # \SUBSPECIES: \C2H5CHCO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 2310 reaction('C2H5CHCO + OH <=> NC3H7 + CO2', [3.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2311 reaction('C2H5CHCO + H <=> NC3H7 + CO', [4.400000e+12, 0.0, 1459.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2312 reaction('C2H5CHCO + O <=> C3H6 + CO2', [3.200000e+12, 0.0, -437.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \C2H5CHCO # ============================================================================== # ============================================================================== # \SUBSPECIES: \SC3H5CHO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2313 reaction('SC3H5CHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2314 reaction('SC3H5CO + H <=> SC3H5CHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2315 reaction('CH2CHCHCHO + H <=> SC3H5CHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: PITZ ESTIMATE # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 2316 reaction('SC3H5CHO + OH <=> SC3H5CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:BILL ADDED # Reaction 2317 reaction('SC3H5CHO + HO2 <=> SC3H5CO + H2O2', [1.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX # Reaction 2318 reaction('SC3H5CHO + CH3 <=> SC3H5CO + CH4', [3.980000e+12, 0.0, 8700.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX # Reaction 2319 reaction('SC3H5CHO + O <=> SC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX # Reaction 2320 reaction('SC3H5CHO + O2 <=> SC3H5CO + HO2', [4.000000e+13, 0.0, 37600.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX # Reaction 2321 reaction('SC3H5CHO + H <=> SC3H5CO + H2', [2.600000e+12, 0.0, 2600.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX # Reaction 2322 reaction('SC3H5CHO + C2H3 <=> SC3H5CO + C2H4', [1.110000e+00, 3.5, 4682.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2323 reaction('SC3H5CHO + H <=> CH2CHCHCHO + H2', [1.700000e+05, 2.5, 2490.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2324 reaction('SC3H5CHO + O <=> CH2CHCHCHO + OH', [5.240000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2325 reaction('SC3H5CHO + OH <=> CH2CHCHCHO + H2O', [4.460000e+06, 2.072, 1051.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2326 reaction('SC3H5CHO + CH3 <=> CH2CHCHCHO + CH4', [2.100000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2327 reaction('SC3H5CHO + C2H3 <=> CH2CHCHCHO + C2H4', [2.210000e+00, 3.5, 4682.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 2328 reaction('SC3H5CHO + H <=> CH3 + C2H3CHO', [4.000000e+21, -2.39, 11180.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # Reaction 2329 reaction('SC3H5CHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2330 reaction('C3H5-S + CO <=> SC3H5CO', [5.000000e+12, 0.0, 8000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE # Reaction 2331 reaction('CH2CHCHCHO <=> C3H5-A + CO', [6.100000e+05, 0.92, -1120.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # Reaction 2332 reaction('CH2CHCHCHO + O2 <=> C2H3CHO + HOCO', [1.200000e+36, -7.25, 33600.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # ============================================================================== # \ENDSUBSPECIES: \SC3H5CHO # ============================================================================== # ============================================================================== # \SUBSPECIES: \C2H3COCH3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 2333 reaction('C2H3COCH3 + OH <=> CH3CHO + CH3CO', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2334 reaction('C2H3COCH3 + OH => CH2CO + C2H3 + H2O', [5.100000e+11, 0.0, 1192.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2335 reaction('C2H3COCH3 + HO2 => CH2CHO + CH3CO + OH', [6.030000e+09, 0.0, 7949.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2336 reaction('C2H3COCH3 + HO2 => CH2CO + C2H3 + H2O2', [8.500000e+12, 0.0, 20460.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2337 reaction('C2H3COCH3 + CH3O2 => CH2CHO + CH3CO + CH3O', [3.970000e+11, 0.0, 17050.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 2338 reaction('C2H3COCH3 + CH3O2 => CH2CO + C2H3 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ============================================================================== # \ENDSUBSPECIES: \C2H3COCH3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC3H7CHO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C2H5COCH3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 2339 reaction('C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O', [7.550000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2340 reaction('C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 # Reaction 2341 reaction('C2H5COCH3 + O <=> CH2CH2COCH3 + OH', [2.250000e+13, 0.0, 7700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2342 reaction('C2H5COCH3 + H <=> CH2CH2COCH3 + H2', [9.160000e+06, 2.0, 7700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2343 reaction('C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2', [2.050000e+13, 0.0, 51310.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2344 reaction('C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4', [3.190000e+01, 3.17, 7172.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2345 reaction('C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH', [2.170000e+11, 0.0, 6460.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 # Reaction 2346 reaction('C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 # Reaction 2347 reaction('C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4', [5.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2348 reaction('C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6', [5.000000e+10, 0.0, 13400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 # Reaction 2349 reaction('C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O', [8.450000e+11, 0.0, -228.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 # Reaction 2350 reaction('C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2351 reaction('C2H5COCH3 + O <=> CH3CHCOCH3 + OH', [3.070000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2352 reaction('C2H5COCH3 + H <=> CH3CHCOCH3 + H2', [4.460000e+06, 2.0, 3200.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2353 reaction('C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2354 reaction('C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2355 reaction('C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2356 reaction('C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2357 reaction('C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2358 reaction('C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2359 reaction('C2H5COCH3 + OH <=> C2H5COCH2 + H2O', [5.100000e+11, 0.0, 1192.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 # Reaction 2360 reaction('C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2', [2.380000e+04, 2.55, 14690.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2361 reaction('C2H5COCH3 + O <=> C2H5COCH2 + OH', [5.000000e+12, 0.0, 5962.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 # Reaction 2362 reaction('C2H5COCH3 + H <=> C2H5COCH2 + H2', [9.300000e+12, 0.0, 6357.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 # Reaction 2363 reaction('C2H5COCH3 + O2 <=> C2H5COCH2 + HO2', [2.050000e+13, 0.0, 49150.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2364 reaction('C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4', [1.620000e+11, 0.0, 9630.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 # Reaction 2365 reaction('C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH', [2.170000e+11, 0.0, 4660.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2366 reaction('C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # Reaction 2367 reaction('C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4', [6.150000e+10, 0.0, 4278.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 # Reaction 2368 reaction('C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6', [5.000000e+10, 0.0, 11600.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMP \A \N \EA # ______________________________________________________________________________ # Reaction 2369 reaction('C2H3COCH3 + H <=> CH3CHCOCH3', [5.000000e+12, 0.0, 1200.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS # Reaction 2370 reaction('CH3CHCO + CH3 <=> CH3CHCOCH3', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS # Reaction 2371 reaction('C2H5COCH2 <=> CH2CO + C2H5', [1.000000e+14, 0.0, 35000.0]) # \AUTHOR: !\REF: WKM 19/ 04/ 2010 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2372 reaction('CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 # Reaction 2373 reaction('CH3CHOOCOCH3 <=> CH2CHOOHCOCH3', [8.900000e+12, 0.0, 29700.0]) # \AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 # Reaction 2374 reaction('C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3', [7.000000e+10, 0.0, 7800.0]) # \AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C2H5COCH3 # ------------------------------------------------------------------------------ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C4 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C5 # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \NC5H12 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2375 pdep_arrhenius('NC5H12 <=> NC3H7 + C2H5', [(0.01, 'atm'), 1.180000e+96, -23.17, 126046.0], [(0.1, 'atm'), 1.855000e+89, -20.9, 125630.0], [(1.0, 'atm'), 3.550000e+76, -17.02, 120458.0], [(2.0, 'atm'), 3.475000e+71, -15.54, 117854.0], [(5.0, 'atm'), 2.160000e+64, -13.43, 113815.0], [(10.0, 'atm'), 4.550000e+58, -11.79, 110456.0], [(20.0, 'atm'), 1.020000e+53, -10.15, 106996.0], [(50.0, 'atm'), 9.000000e+45, -8.13, 102538.0]) # \AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2376 pdep_arrhenius('NC5H12 <=> PC4H9 + CH3', [(0.01, 'atm'), 7.090000e+92, -22.46, 126235.0], [(0.1, 'atm'), 4.830000e+86, -20.36, 126331.0], [(1.0, 'atm'), 3.240000e+74, -16.63, 121640.0], [(2.0, 'atm'), 4.030000e+69, -15.18, 119142.0], [(5.0, 'atm'), 3.000000e+62, -13.09, 115199.0], [(10.0, 'atm'), 6.470000e+56, -11.44, 111875.0], [(20.0, 'atm'), 1.360000e+51, -9.8, 108418.0], [(50.0, 'atm'), 9.740000e+43, -7.75, 103923.0]) # \AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2377 pdep_arrhenius('NC5H12 <=> C5H11-1 + H', [(0.01, 'atm'), 1.990000e+74, -17.75, 124798.0], [(0.1, 'atm'), 5.720000e+76, -18.01, 131106.0], [(1.0, 'atm'), 4.420000e+72, -16.46, 132942.0], [(2.0, 'atm'), 4.560000e+69, -15.52, 132148.0], [(5.0, 'atm'), 2.640000e+64, -13.92, 130026.0], [(10.0, 'atm'), 3.800000e+59, -12.48, 127648.0], [(20.0, 'atm'), 1.440000e+54, -10.89, 124707.0], [(50.0, 'atm'), 3.280000e+46, -8.67, 120241.0]) # \AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 # FIT FROM: 1000-2000 K ERROR IN FIT: 5% # FIT FROM: 1000-2000 K ERROR IN FIT: 4% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2378 pdep_arrhenius('NC5H12 <=> C5H11-2 + H', [(0.01, 'atm'), 6.930000e+79, -19.24, 125716.0], [(0.1, 'atm'), 7.690000e+79, -18.83, 130425.0], [(1.0, 'atm'), 2.340000e+73, -16.63, 130412.0], [(2.0, 'atm'), 5.640000e+69, -15.52, 129087.0], [(5.0, 'atm'), 6.770000e+63, -13.74, 126353.0], [(10.0, 'atm'), 4.300000e+58, -12.21, 123622.0], [(20.0, 'atm'), 1.060000e+53, -10.57, 120451.0], [(50.0, 'atm'), 2.500000e+45, -8.36, 115883.0]) # \AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 # FIT FROM: 1000-2000 K ERROR IN FIT: 5% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2379 pdep_arrhenius('NC5H12 <=> C5H11-3 + H', [(0.01, 'atm'), 3.490000e+79, -19.24, 125716.0], [(0.1, 'atm'), 3.880000e+79, -18.84, 130425.0], [(1.0, 'atm'), 1.180000e+73, -16.63, 130412.0], [(2.0, 'atm'), 2.840000e+69, -15.52, 129087.0], [(5.0, 'atm'), 3.410000e+63, -13.74, 126353.0], [(10.0, 'atm'), 2.170000e+58, -12.21, 123622.0], [(20.0, 'atm'), 5.320000e+52, -10.57, 120451.0], [(50.0, 'atm'), 1.260000e+45, -8.36, 115883.0]) # \AUTHOR: !\REF: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161 (2014), 101-110 # FIT FROM: 1000-2000 K ERROR IN FIT: 5% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 2380 reaction('NC5H12 + O2 <=> C5H11-1 + HO2', [4.200000e+13, 0.0, 52800.0]) # \AUTHOR: !\REF: # Reaction 2381 reaction('NC5H12 + O <=> C5H11-1 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 # Reaction 2382 reaction('NC5H12 + H <=> C5H11-1 + H2', [3.490000e+05, 2.69, 6450.0]) # \AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 # Reaction 2383 reaction('NC5H12 + OH <=> C5H11-1 + H2O', [2.732000e+07, 1.813, 868.4]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 # Reaction 2384 reaction('NC5H12 + HO2 <=> C5H11-1 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 # Reaction 2385 reaction('NC5H12 + CH3 <=> C5H11-1 + CH4', [9.040000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 # Reaction 2386 reaction('NC5H12 + CH3O <=> C5H11-1 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF: # Reaction 2387 reaction('NC5H12 + CH3O2 <=> C5H11-1 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF: # Reaction 2388 reaction('NC5H12 + C2H5 <=> C5H11-1 + C2H6', [1.000000e+11, 0.0, 13400.0]) # \AUTHOR: !\REF: # Reaction 2389 reaction('NC5H12 + C2H3 <=> C5H11-1 + C2H4', [1.000000e+12, 0.0, 18000.0]) # \AUTHOR: !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 # Reaction 2390 reaction('NC5H12 + O2CHO <=> C5H11-1 + HO2CHO', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF: # Reaction 2391 reaction('NC5H12 + O2 <=> C5H11-2 + HO2', [2.800000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 2392 reaction('NC5H12 + O2 <=> C5H11-3 + HO2', [1.400000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 2393 reaction('NC5H12 + O <=> C5H11-2 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 # Reaction 2394 reaction('NC5H12 + O <=> C5H11-3 + OH', [2.810000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 # Reaction 2395 reaction('NC5H12 + H <=> C5H11-2 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 # Reaction 2396 reaction('NC5H12 + H <=> C5H11-3 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 # Reaction 2397 reaction('NC5H12 + OH <=> C5H11-2 + H2O', [1.411000e+10, 0.935, 504.7]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 # Reaction 2398 reaction('NC5H12 + OH <=> C5H11-3 + H2O', [5.721000e+06, 1.811, -1015.5]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 # Reaction 2399 reaction('NC5H12 + HO2 <=> C5H11-2 + H2O2', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 # Reaction 2400 reaction('NC5H12 + HO2 <=> C5H11-3 + H2O2', [6.320000e+01, 3.37, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 # Reaction 2401 reaction('NC5H12 + CH3 <=> C5H11-2 + CH4', [1.680000e+05, 2.133, 7574.0]) # \AUTHOR: !\REF: # Reaction 2402 reaction('NC5H12 + CH3 <=> C5H11-3 + CH4', [8.400000e+04, 2.133, 7574.0]) # \AUTHOR: !\REF: # Reaction 2403 reaction('NC5H12 + CH3O <=> C5H11-2 + CH3OH', [2.200000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 2404 reaction('NC5H12 + CH3O <=> C5H11-3 + CH3OH', [1.100000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 2405 reaction('NC5H12 + CH3O2 <=> C5H11-2 + CH3O2H', [2.037000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF: # Reaction 2406 reaction('NC5H12 + CH3O2 <=> C5H11-3 + CH3O2H', [1.019000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF: # Reaction 2407 reaction('NC5H12 + C2H5 <=> C5H11-2 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 2408 reaction('NC5H12 + C2H5 <=> C5H11-3 + C2H6', [5.000000e+10, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 2409 reaction('NC5H12 + C2H3 <=> C5H11-2 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 # Reaction 2410 reaction('NC5H12 + C2H3 <=> C5H11-3 + C2H4', [4.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 # Reaction 2411 reaction('NC5H12 + O2CHO <=> C5H11-2 + HO2CHO', [2.037000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF: # Reaction 2412 reaction('NC5H12 + O2CHO <=> C5H11-3 + HO2CHO', [1.019000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF: # Reaction 2413 reaction('NC5H12 + C5H11-1 <=> C5H11-2 + NC5H12', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 2414 reaction('NC5H12 + C5H11-1 <=> C5H11-3 + NC5H12', [5.000000e+10, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 2415 reaction('NC5H12 + C5H11-2 <=> C5H11-3 + NC5H12', [5.000000e+10, 0.0, 12300.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 2416 pdep_arrhenius('C5H11-1 <=> C2H4 + NC3H7', [(0.1, 'atm'), 4.410000e+03, 2.192, 18827.0], [(1.0, 'atm'), 8.060000e+20, -2.628, 29232.0], [(10.0, 'atm'), 2.170000e+28, -4.578, 34864.0], [(100.0, 'atm'), 6.470000e+24, -3.383, 34388.0], [(1000.0, 'atm'), 2.340000e+17, -1.123, 31176.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2417 pdep_arrhenius('C5H11-1 <=> H + C5H10-1', [(0.1, 'atm'), 3.240000e-14, 7.022, 15354.0], [(1.0, 'atm'), 5.100000e+12, -0.402, 29991.0], [(10.0, 'atm'), 4.070000e+27, -4.483, 39814.0], [(100.0, 'atm'), 1.020000e+26, -3.794, 40806.0], [(1000.0, 'atm'), 6.520000e+16, -0.987, 36957.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2418 pdep_arrhenius('C5H11-2 <=> C3H6 + C2H5', [(0.1, 'atm'), 8.540000e+25, -4.241, 31303.0], [(1.0, 'atm'), 2.340000e+31, -5.581, 35992.0], [(10.0, 'atm'), 4.630000e+28, -4.592, 36186.0], [(100.0, 'atm'), 3.770000e+20, -2.108, 32927.0], [(1000.0, 'atm'), 3.560000e+14, -0.301, 30124.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2419 pdep_arrhenius('C5H11-2 <=> C5H10-1 + H', [(0.1, 'atm'), 8.260000e+10, -0.118, 29715.0], [(1.0, 'atm'), 6.920000e+26, -4.456, 39997.0], [(10.0, 'atm'), 3.810000e+29, -4.969, 43662.0], [(100.0, 'atm'), 4.220000e+20, -2.16, 40523.0], [(1000.0, 'atm'), 5.050000e+11, 0.526, 36461.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2420 pdep_arrhenius('C5H11-2 <=> C5H10-2 + H', [(0.1, 'atm'), 2.797000e+13, -0.833, 30422.7], [(1.0, 'atm'), 9.922000e+27, -4.775, 39987.0], [(10.0, 'atm'), 8.504000e+29, -5.063, 43150.6], [(100.0, 'atm'), 1.026000e+21, -2.275, 39953.2], [(1000.0, 'atm'), 3.141000e+12, 0.287, 36068.2]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2421 pdep_arrhenius('C5H11-3 <=> C4H8-1 + CH3', [(0.1, 'atm'), 1.310000e+16, -1.137, 29671.0], [(1.0, 'atm'), 1.850000e+25, -3.643, 35787.0], [(10.0, 'atm'), 1.010000e+24, -3.13, 36363.0], [(100.0, 'atm'), 1.980000e+16, -0.793, 33017.0], [(1000.0, 'atm'), 2.100000e+11, 0.685, 30583.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2422 pdep_arrhenius('C5H11-3 <=> C5H10-2 + H', [(0.1, 'atm'), 5.119000e+06, 1.511, 29138.7], [(1.0, 'atm'), 4.068000e+22, -2.949, 38765.5], [(10.0, 'atm'), 2.298000e+25, -3.569, 41777.2], [(100.0, 'atm'), 8.104000e+16, -0.983, 38322.3], [(1000.0, 'atm'), 1.214000e+10, 1.047, 35008.7]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2423 reaction('C5H11-1 + O2 <=> C5H10-1 + HO2', [8.370000e-01, 3.59, 11960.0]) # \AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 # Reaction 2424 reaction('C5H11-2 + O2 <=> C5H10-1 + HO2', [5.350000e-01, 3.71, 9322.0]) # \AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 # Reaction 2425 reaction('C5H11-2 + O2 <=> C5H10-2 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 # Reaction 2426 reaction('C5H11-3 + O2 <=> C5H10-2 + HO2', [2.140000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # Reaction 2427 pdep_arrhenius('C5H11-1 <=> C5H11-2', [(0.1, 'atm'), 1.610000e+10, -0.128, 16305.0], [(1.0, 'atm'), 2.880000e+17, -2.073, 21414.0], [(10.0, 'atm'), 5.090000e+18, -2.284, 23337.0], [(100.0, 'atm'), 1.380000e+14, -0.838, 21871.0], [(1000.0, 'atm'), 1.600000e+08, 0.954, 19221.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2428 pdep_arrhenius('C5H11-1 <=> C5H11-3', [(0.1, 'atm'), 6.080000e-15, 6.876, 11901.0], [(1.0, 'atm'), 7.680000e+07, 0.667, 25012.0], [(10.0, 'atm'), 1.260000e+19, -2.35, 32938.0], [(100.0, 'atm'), 1.160000e+16, -1.256, 33072.0], [(1000.0, 'atm'), 6.060000e+06, 1.57, 29120.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # Reaction 2429 pdep_arrhenius('C5H11-2 <=> C5H11-3', [(0.1, 'atm'), 4.800000e-04, 3.725, 28298.0], [(1.0, 'atm'), 3.410000e+22, -3.517, 42976.0], [(10.0, 'atm'), 1.570000e+32, -6.005, 50425.0], [(100.0, 'atm'), 3.120000e+24, -3.514, 48305.0], [(1000.0, 'atm'), 1.590000e+14, -0.404, 43709.0]) # \AUTHOR: !\REF: A. COMANDINI, I. A. AWAN, J. A. MANION, CHEM. PHYS. LETT., 552, 2012, 20-26 # __________________________________________________________________________ # \REACTIONCLASS: \R+O2=RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2430 reaction('C5H11-1 + O2 <=> C5H11O2-1', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2431 reaction('C5H11-2 + O2 <=> C5H11O2-2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2432 reaction('C5H11-3 + O2 <=> C5H11O2-3', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # ______________________________________________________________________________ # \REACTIONCLASS: \R+R'O2=RO+R'O \A \N \EA # ______________________________________________________________________________ # Reaction 2433 reaction('C5H11-1 + HO2 <=> C5H11O-1 + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2434 reaction('C5H11-2 + HO2 <=> C5H11O-2 + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2435 reaction('C5H11-3 + HO2 <=> C5H11O-3 + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2436 reaction('C5H11-1 + CH3O2 <=> C5H11O-1 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2437 reaction('C5H11-2 + CH3O2 <=> C5H11O-2 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2438 reaction('C5H11-3 + CH3O2 <=> C5H11O-3 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2439 reaction('C5H11-1 + C5H11O2-1 <=> C5H11O-1 + C5H11O-1', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2440 reaction('C5H11-1 + C5H11O2-2 <=> C5H11O-1 + C5H11O-2', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2441 reaction('C5H11-1 + C5H11O2-3 <=> C5H11O-1 + C5H11O-3', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2442 reaction('C5H11-2 + C5H11O2-1 <=> C5H11O-2 + C5H11O-1', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2443 reaction('C5H11-2 + C5H11O2-2 <=> C5H11O-2 + C5H11O-2', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2444 reaction('C5H11-2 + C5H11O2-3 <=> C5H11O-2 + C5H11O-3', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2445 reaction('C5H11-3 + C5H11O2-1 <=> C5H11O-3 + C5H11O-1', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2446 reaction('C5H11-3 + C5H11O2-2 <=> C5H11O-3 + C5H11O-2', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # Reaction 2447 reaction('C5H11-3 + C5H11O2-3 <=> C5H11O-3 + C5H11O-3', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 2448 reaction('C5H11O2-1 <=> C5H10OOH1-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2449 reaction('C5H11O2-1 <=> C5H10OOH1-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2450 reaction('C5H11O2-1 <=> C5H10OOH1-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2451 reaction('C5H11O2-1 <=> C5H10OOH1-5', [2.941000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2452 reaction('C5H11O2-2 <=> C5H10OOH2-1', [7.290000e+08, 1.1, 33500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2453 reaction('C5H11O2-2 <=> C5H10OOH2-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2454 reaction('C5H11O2-2 <=> C5H10OOH2-4', [7.033000e+10, 0.2, 19500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2455 reaction('C5H11O2-2 <=> C5H10OOH2-5', [6.170000e+05, 1.5, 20000.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2456 reaction('C5H11O2-3 <=> C5H10OOH3-1', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2457 reaction('C5H11O2-3 <=> C5H10OOH3-2', [3.432000e+09, 0.9, 30500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2458 reaction('C5H11O2-1 <=> PC4H9CHO + OH', [1.984000e+09, 1.2, 39700.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2459 reaction('C5H11O2-2 <=> NC3H7COCH3 + OH', [5.300000e+09, 1.0, 38500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # Reaction 2460 reaction('C5H11O2-3 <=> C2H5COC2H5 + OH', [5.300000e+09, 1.0, 38500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2461 reaction('C5H11O2-1 <=> C5H10-1 + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2462 reaction('C5H11O2-2 <=> C5H10-1 + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2463 reaction('C5H11O2-2 <=> C5H10-2 + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2464 reaction('C5H11O2-3 <=> C5H10-2 + HO2', [7.200000e+10, 0.73, 30883.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+HO2=RO2H+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2465 reaction('C5H11O2H-1 + O2 <=> C5H11O2-1 + HO2', [3.746000e+13, -0.791, 33620.0]) # \AUTHOR: !\REF: # Reaction 2466 reaction('C5H11O2H-2 + O2 <=> C5H11O2-2 + HO2', [4.380000e+13, -0.812, 33640.0]) # \AUTHOR: !\REF: # Reaction 2467 reaction('C5H11O2H-3 + O2 <=> C5H11O2-3 + HO2', [4.380000e+13, -0.812, 33640.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+H2O2=RO2H+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2468 reaction('C5H11O2H-1 + HO2 <=> C5H11O2-1 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 2469 reaction('C5H11O2H-2 + HO2 <=> C5H11O2-2 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 2470 reaction('C5H11O2H-3 + HO2 <=> C5H11O2-3 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+F=RO2H+R' \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 2471 reaction('NC5H12 + C5H11O2-1 <=> C5H11-1 + C5H11O2H-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2472 reaction('NC5H12 + C5H11O2-2 <=> C5H11-1 + C5H11O2H-2', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2473 reaction('NC5H12 + C5H11O2-3 <=> C5H11-1 + C5H11O2H-3', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # \SITE: \SECONDARY # Reaction 2474 reaction('NC5H12 + C5H11O2-1 <=> C5H11-2 + C5H11O2H-1', [8.064000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2475 reaction('NC5H12 + C5H11O2-2 <=> C5H11-2 + C5H11O2H-2', [8.064000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2476 reaction('NC5H12 + C5H11O2-3 <=> C5H11-2 + C5H11O2H-3', [8.064000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2477 reaction('NC5H12 + C5H11O2-1 <=> C5H11-3 + C5H11O2H-1', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2478 reaction('NC5H12 + C5H11O2-2 <=> C5H11-3 + C5H11O2H-2', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2479 reaction('NC5H12 + C5H11O2-3 <=> C5H11-3 + C5H11O2H-3', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+CH3O2=RO+CH3O+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2480 reaction('C5H11O2-1 + CH3O2 => C5H11O-1 + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2481 reaction('C5H11O2-2 + CH3O2 => C5H11O-2 + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2482 reaction('C5H11O2-3 + CH3O2 => C5H11O-3 + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R'O2=RO+R'O+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2483 reaction('C5H11O2-1 + C5H11O2-1 => C5H11O-1 + C5H11O-1 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: # Reaction 2484 reaction('C5H11O2-1 + C5H11O2-2 => C5H11O-1 + C5H11O-2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: # Reaction 2485 reaction('C5H11O2-1 + C5H11O2-3 => C5H11O-1 + C5H11O-3 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: # Reaction 2486 reaction('C5H11O2-2 + C5H11O2-2 => C5H11O-2 + C5H11O-2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: # Reaction 2487 reaction('C5H11O2-2 + C5H11O2-3 => C5H11O-2 + C5H11O-3 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: # Reaction 2488 reaction('C5H11O2-3 + C5H11O2-3 => C5H11O-3 + C5H11O-3 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R'O2 = R=O+R'OH+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2489 reaction('C5H11O2-1 + CH3O2 => PC4H9CHO + CH3OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2490 reaction('C5H11O2-1 + CH3O2 => NC5H11OH + CH2O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2491 reaction('C5H11O2-2 + CH3O2 => NC3H7COCH3 + CH3OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2492 reaction('C5H11O2-3 + CH3O2 => C2H5COC2H5 + CH3OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2493 reaction('C5H11O2-1 + C2H5O2 => PC4H9CHO + C2H5OH + O2', [3.500000e+15, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2494 reaction('C5H11O2-1 + C2H5O2 => NC5H11OH + CH3CHO + O2', [3.500000e+15, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2495 reaction('C5H11O2-2 + C2H5O2 => NC3H7COCH3 + C2H5OH + O2', [3.500000e+15, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2496 reaction('C5H11O2-3 + C2H5O2 => C2H5COC2H5 + C2H5OH + O2', [3.500000e+15, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2497 reaction('C5H11O2-1 + C5H11O2-1 => PC4H9CHO + NC5H11OH + O2', [3.500000e+15, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2H=RO+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2498 reaction('C5H11O2H-1 <=> C5H11O-1 + OH', [7.303000e+18, -0.89, 45630.0]) # \AUTHOR: !\REF: ESTIMATED BY BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY # Reaction 2499 reaction('C5H11O2H-2 <=> C5H11O-2 + OH', [4.232000e+20, -1.4, 45750.0]) # \AUTHOR: !\REF: ESTIMATED BY BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY # Reaction 2500 reaction('C5H11O2H-3 <=> C5H11O-3 + OH', [1.422000e+20, -1.34, 45690.0]) # \AUTHOR: !\REF: ESTIMATED BY BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY # ______________________________________________________________________________ # \REACTIONCLASS: \RO2H+OH = R=O+H2O+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2501 reaction('C5H11O2H-1 + OH => PC4H9CHO + H2O + OH', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY # Reaction 2502 reaction('C5H11O2H-2 + OH => NC3H7COCH3 + H2O + OH', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY # Reaction 2503 reaction('C5H11O2H-3 + OH => C2H5COC2H5 + H2O + OH', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY # ______________________________________________________________________________ # \REACTIONCLASS: \RO_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2504 reaction('CH2O + PC4H9 <=> C5H11O-1', [5.000000e+10, 0.0, 3457.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # Reaction 2505 reaction('CH3CHO + NC3H7 <=> C5H11O-2', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # Reaction 2506 reaction('C2H5 + C2H5CHO <=> C5H11O-3', [1.670000e+10, 0.0, 6193.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH=CETH+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2507 pdep_arrhenius('C5H10OOH1-2 <=> C5H10O1-2 + OH', [(0.01, 'atm'), 3.900000e+07, -0.19, 1871.0], [(0.1, 'atm'), 3.120000e+15, -2.19, 5978.0], [(1.0, 'atm'), 3.240000e+24, -4.48, 11337.0], [(2.0, 'atm'), 7.600000e+26, -5.06, 12972.0], [(5.0, 'atm'), 1.800000e+29, -5.59, 14912.0], [(10.0, 'atm'), 1.520000e+30, -5.73, 16062.0], [(20.0, 'atm'), 1.320000e+30, -5.57, 16802.0], [(50.0, 'atm'), 2.460000e+28, -4.89, 17020.0], [(100.0, 'atm'), 1.150000e+26, -4.09, 16650.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 10% # FIT FROM: 500-1100 K ERROR IN FIT: 10% # FIT FROM: 500-1100 K ERROR IN FIT: 10% # FIT FROM: 500-1100 K ERROR IN FIT: 9% # FIT FROM: 500-1100 K ERROR IN FIT: 8% # FIT FROM: 500-1100 K ERROR IN FIT: 7% # FIT FROM: 500-1100 K ERROR IN FIT: 6% # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 3% # Reaction 2508 pdep_arrhenius('C5H10OOH1-3 <=> C5H10O1-3 + OH', [(0.01, 'atm'), 4.240000e+40, -9.57, 25269.0], [(0.1, 'atm'), 2.430000e+26, -4.87, 21713.0], [(1.0, 'atm'), 2.900000e+12, -0.48, 16944.0], [(2.0, 'atm'), 3.680000e+10, 0.11, 16258.0], [(5.0, 'atm'), 1.710000e+09, 0.52, 15773.0], [(10.0, 'atm'), 5.610000e+08, 0.68, 15596.0], [(20.0, 'atm'), 3.150000e+08, 0.75, 15504.0], [(50.0, 'atm'), 2.210000e+08, 0.8, 15448.0], [(100.0, 'atm'), 1.960000e+08, 0.82, 15429.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 5% # FIT FROM: 500-1100 K ERROR IN FIT: 2% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2509 pdep_arrhenius('C5H10OOH1-4 <=> C5H10O1-4 + OH', [(0.01, 'atm'), 1.470000e+18, -3.06, 10191.0], [(0.1, 'atm'), 2.800000e+14, -1.59, 10655.0], [(1.0, 'atm'), 5.970000e+09, -0.07, 9377.0], [(2.0, 'atm'), 2.060000e+09, 0.08, 9236.0], [(5.0, 'atm'), 1.040000e+09, 0.18, 9144.0], [(10.0, 'atm'), 8.200000e+08, 0.21, 9112.0], [(20.0, 'atm'), 7.280000e+08, 0.23, 9096.0], [(50.0, 'atm'), 6.770000e+08, 0.24, 9086.0], [(100.0, 'atm'), 6.610000e+08, 0.24, 9083.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2510 pdep_arrhenius('C5H10OOH1-5 <=> C5H10O1-5 + OH', [(0.01, 'atm'), 1.330000e+12, -1.19, 10872.0], [(0.1, 'atm'), 1.860000e+08, 0.06, 9760.0], [(1.0, 'atm'), 4.680000e+07, 0.26, 9574.0], [(2.0, 'atm'), 4.320000e+07, 0.27, 9563.0], [(5.0, 'atm'), 4.110000e+07, 0.27, 9556.0], [(10.0, 'atm'), 4.040000e+07, 0.28, 9554.0], [(20.0, 'atm'), 4.010000e+07, 0.28, 9553.0], [(50.0, 'atm'), 3.990000e+07, 0.28, 9552.0], [(100.0, 'atm'), 3.980000e+07, 0.28, 9552.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2511 pdep_arrhenius('C5H10OOH2-1 <=> C5H10O1-2 + OH', [(0.01, 'atm'), 2.800000e+05, 0.52, 1289.0], [(0.1, 'atm'), 6.620000e+15, -2.2, 6879.0], [(1.0, 'atm'), 1.950000e+25, -4.6, 13023.0], [(2.0, 'atm'), 4.990000e+26, -4.88, 14402.0], [(5.0, 'atm'), 5.550000e+26, -4.71, 15465.0], [(10.0, 'atm'), 2.070000e+25, -4.16, 15596.0], [(20.0, 'atm'), 8.130000e+22, -3.33, 15213.0], [(50.0, 'atm'), 1.540000e+19, -2.1, 14271.0], [(100.0, 'atm'), 5.360000e+16, -1.31, 13545.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 9% # FIT FROM: 500-1100 K ERROR IN FIT: 9% # FIT FROM: 500-1100 K ERROR IN FIT: 8% # FIT FROM: 500-1100 K ERROR IN FIT: 7% # FIT FROM: 500-1100 K ERROR IN FIT: 5% # FIT FROM: 500-1100 K ERROR IN FIT: 3% # FIT FROM: 500-1100 K ERROR IN FIT: 2% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # Reaction 2512 pdep_arrhenius('C5H10OOH2-3 <=> C5H10O2-3 + OH', [(0.01, 'atm'), 7.380000e-02, 2.49, -1612.0], [(0.1, 'atm'), 2.870000e+09, -0.29, 4045.0], [(1.0, 'atm'), 2.110000e+18, -2.51, 9989.0], [(2.0, 'atm'), 7.990000e+18, -2.55, 11002.0], [(5.0, 'atm'), 3.740000e+17, -1.98, 11395.0], [(10.0, 'atm'), 2.230000e+15, -1.21, 11062.0], [(20.0, 'atm'), 5.530000e+12, -0.35, 10430.0], [(50.0, 'atm'), 5.710000e+09, 0.62, 9572.0], [(100.0, 'atm'), 1.690000e+08, 1.11, 9099.0], options='duplicate') # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 7% # FIT FROM: 500-1100 K ERROR IN FIT: 8% # FIT FROM: 500-1100 K ERROR IN FIT: 6% # FIT FROM: 500-1100 K ERROR IN FIT: 5% # FIT FROM: 500-1100 K ERROR IN FIT: 3% # FIT FROM: 500-1100 K ERROR IN FIT: 2% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2513 pdep_arrhenius('C5H10OOH2-3 <=> C5H10O2-3 + OH', [(0.01, 'atm'), 8.820000e+02, 1.33, 904.0], [(0.1, 'atm'), 4.380000e+12, -1.16, 6812.0], [(1.0, 'atm'), 5.110000e+13, -1.08, 9522.0], [(2.0, 'atm'), 1.050000e+12, -0.48, 9319.0], [(5.0, 'atm'), 4.760000e+09, 0.3, 8791.0], [(10.0, 'atm'), 2.170000e+08, 0.74, 8430.0], [(20.0, 'atm'), 2.920000e+07, 1.02, 8181.0], [(50.0, 'atm'), 7.120000e+06, 1.22, 8001.0], [(100.0, 'atm'), 4.260000e+06, 1.29, 7934.0], options='duplicate') # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 6% # FIT FROM: 500-1100 K ERROR IN FIT: 6% # FIT FROM: 500-1100 K ERROR IN FIT: 2% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2514 pdep_arrhenius('C5H10OOH2-4 <=> C5H10O2-4 + OH', [(0.01, 'atm'), 1.570000e+32, -7.03, 22485.0], [(0.1, 'atm'), 2.910000e+16, -1.95, 17872.0], [(1.0, 'atm'), 3.480000e+06, 1.17, 14400.0], [(2.0, 'atm'), 3.330000e+05, 1.48, 14031.0], [(5.0, 'atm'), 7.180000e+04, 1.69, 13788.0], [(10.0, 'atm'), 4.200000e+04, 1.76, 13704.0], [(20.0, 'atm'), 3.200000e+04, 1.8, 13660.0], [(50.0, 'atm'), 2.710000e+04, 1.82, 13634.0], [(100.0, 'atm'), 2.570000e+04, 1.83, 13625.0], options='duplicate') # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2515 pdep_arrhenius('C5H10OOH2-4 <=> C5H10O2-4 + OH', [(0.01, 'atm'), 1.140000e+36, -8.19, 23953.0], [(0.1, 'atm'), 2.240000e+20, -3.08, 19618.0], [(1.0, 'atm'), 2.860000e+07, 0.97, 15137.0], [(2.0, 'atm'), 7.110000e+05, 1.47, 14555.0], [(5.0, 'atm'), 5.640000e+04, 1.82, 14153.0], [(10.0, 'atm'), 2.270000e+04, 1.94, 14008.0], [(20.0, 'atm'), 1.420000e+04, 2.0, 13933.0], [(50.0, 'atm'), 1.070000e+04, 2.04, 13887.0], [(100.0, 'atm'), 9.710000e+03, 2.06, 13872.0], options='duplicate') # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2516 pdep_arrhenius('C5H10OOH2-5 <=> C5H10O1-4 + OH', [(0.01, 'atm'), 2.520000e+20, -3.62, 13849.0], [(0.1, 'atm'), 1.090000e+12, -0.82, 11988.0], [(1.0, 'atm'), 9.190000e+07, 0.48, 10691.0], [(2.0, 'atm'), 4.390000e+07, 0.58, 10585.0], [(5.0, 'atm'), 2.770000e+07, 0.64, 10518.0], [(10.0, 'atm'), 2.370000e+07, 0.66, 10496.0], [(20.0, 'atm'), 2.190000e+07, 0.67, 10484.0], [(50.0, 'atm'), 2.090000e+07, 0.68, 10477.0], [(100.0, 'atm'), 2.060000e+07, 0.68, 10475.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2517 pdep_arrhenius('C5H10OOH3-1 <=> C5H10O1-3 + OH', [(0.01, 'atm'), 2.630000e+42, -9.99, 28572.0], [(0.1, 'atm'), 4.280000e+25, -4.56, 23726.0], [(1.0, 'atm'), 1.020000e+12, -0.29, 18930.0], [(2.0, 'atm'), 1.760000e+10, 0.26, 18283.0], [(5.0, 'atm'), 1.040000e+09, 0.64, 17830.0], [(10.0, 'atm'), 3.750000e+08, 0.78, 17665.0], [(20.0, 'atm'), 2.210000e+08, 0.85, 17580.0], [(50.0, 'atm'), 1.600000e+08, 0.9, 17528.0], [(100.0, 'atm'), 1.430000e+08, 0.91, 17510.0]) # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2518 pdep_arrhenius('C5H10OOH3-2 <=> C5H10O2-3 + OH', [(0.01, 'atm'), 7.370000e+08, -0.39, 4687.0], [(0.1, 'atm'), 3.620000e+14, -1.67, 9295.0], [(1.0, 'atm'), 5.600000e+10, -0.22, 9449.0], [(2.0, 'atm'), 2.080000e+09, 0.25, 9104.0], [(5.0, 'atm'), 1.180000e+08, 0.66, 8769.0], [(10.0, 'atm'), 3.610000e+07, 0.83, 8623.0], [(20.0, 'atm'), 1.880000e+07, 0.92, 8542.0], [(50.0, 'atm'), 1.250000e+07, 0.98, 8490.0], [(100.0, 'atm'), 1.080000e+07, 1.0, 8472.0], options='duplicate') # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 7% # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # Reaction 2519 pdep_arrhenius('C5H10OOH3-2 <=> C5H10O2-3 + OH', [(0.01, 'atm'), 1.570000e+00, 2.1, -841.0], [(0.1, 'atm'), 3.250000e+10, -0.59, 4837.0], [(1.0, 'atm'), 3.930000e+17, -2.28, 10081.0], [(2.0, 'atm'), 3.220000e+17, -2.12, 10773.0], [(5.0, 'atm'), 4.630000e+15, -1.42, 10845.0], [(10.0, 'atm'), 3.340000e+13, -0.69, 10443.0], [(20.0, 'atm'), 2.470000e+11, 0.01, 9905.0], [(50.0, 'atm'), 1.910000e+09, 0.69, 9301.0], [(100.0, 'atm'), 2.070000e+08, 1.0, 9009.0], options='duplicate') # \AUTHOR: !\REF: NEWLY CALCULATED BY # FIT FROM: 500-1100 K ERROR IN FIT: 7% # FIT FROM: 500-1100 K ERROR IN FIT: 7% # FIT FROM: 500-1100 K ERROR IN FIT: 5% # FIT FROM: 500-1100 K ERROR IN FIT: 4% # FIT FROM: 500-1100 K ERROR IN FIT: 2% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 1% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # FIT FROM: 500-1100 K ERROR IN FIT: 0% # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2520 reaction('C5H10OOH1-2 <=> C5H10-1 + HO2', [1.040000e+10, 0.94, 15100.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2521 reaction('C5H10OOH2-1 <=> C5H10-1 + HO2', [2.210000e+12, 0.23, 15600.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2522 reaction('C5H10OOH2-3 <=> C5H10-2 + HO2', [4.543000e+10, 0.751, 15100.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2523 reaction('C5H10OOH3-2 <=> C5H10-2 + HO2', [4.066000e+10, 0.678, 15034.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2524 reaction('C5H10OOH1-3 => OH + CH2O + C4H8-1', [9.100000e+08, 1.4, 25500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2525 reaction('C5H10OOH2-4 => OH + CH3CHO + C3H6', [1.180000e+09, 1.2, 22700.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2526 reaction('C5H10OOH3-1 => OH + C2H5CHO + C2H4', [3.096000e+18, -1.73, 26820.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2527 reaction('C5H10OOH1-2 <=> C2H5 + AC3H5OOH', [2.410000e+10, 1.02, 28200.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2528 reaction('C5H10OOH1-4 <=> C3H6 + C2H4O2H', [5.080000e+11, 0.7, 28700.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # Reaction 2529 reaction('C5H10OOH2-5 <=> C2H4 + C3H6OOH2-1', [6.860000e+13, 0.1, 29000.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH+O2=O2QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 2530 reaction('C5H10OOH1-2 + O2 <=> C5H10OOH1-2O2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2531 reaction('C5H10OOH1-3 + O2 <=> C5H10OOH1-3O2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2532 reaction('C5H10OOH1-4 + O2 <=> C5H10OOH1-4O2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2533 reaction('C5H10OOH1-5 + O2 <=> C5H10OOH1-5O2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2534 reaction('C5H10OOH2-1 + O2 <=> C5H10OOH2-1O2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2535 reaction('C5H10OOH2-3 + O2 <=> C5H10OOH2-3O2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2536 reaction('C5H10OOH2-4 + O2 <=> C5H10OOH2-4O2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2537 reaction('C5H10OOH2-5 + O2 <=> C5H10OOH2-5O2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2538 reaction('C5H10OOH3-1 + O2 <=> C5H10OOH3-1O2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 2539 reaction('C5H10OOH3-2 + O2 <=> C5H10OOH3-2O2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=EROOH+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2540 reaction('C5H10OOH1-2O2 <=> C5H92-1OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2541 reaction('C5H10OOH1-3O2 <=> C5H92-1OOH + HO2', [3.600000e+10, 0.73, 29883.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2542 reaction('C5H10OOH1-3O2 <=> C5H92-5OOH + HO2', [3.600000e+10, 0.73, 29883.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2543 reaction('C5H10OOH1-4O2 <=> C5H91-5OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2544 reaction('C5H10OOH1-4O2 <=> C5H92-5OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2545 reaction('C5H10OOH1-5O2 <=> C5H91-5OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2546 reaction('C5H10OOH2-3O2 <=> C5H92-4OOH + HO2', [3.600000e+10, 0.73, 29883.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2547 reaction('C5H10OOH2-4O2 <=> C5H92-4OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2548 reaction('C5H10OOH2-4O2 <=> C5H91-4OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2549 reaction('C5H10OOH2-5O2 <=> C5H91-4OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2550 reaction('C5H10OOH3-1O2 <=> C5H91-3OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # Reaction 2551 reaction('C5H10OOH3-2O2 <=> C5H91-3OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=P(OOH)2 \A \N \EA # ______________________________________________________________________________ # Reaction 2552 reaction('C5H10OOH1-2O2 <=> C5H93-1,2OOH', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 2553 reaction('C5H10OOH1-2O2 <=> C5H92-4,5OOH', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 2554 reaction('C5H10OOH1-2O2 <=> C5H91-4,5OOH', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2555 reaction('C5H10OOH1-3O2 <=> C5H92-1,3OOH', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 2556 reaction('C5H10OOH1-3O2 <=> C5H92-3,5OOH', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 2557 reaction('C5H10OOH1-3O2 <=> C5H91-3,5OOH', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 2558 reaction('C5H10OOH1-4O2 <=> C5H92-1,4OOH', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 2559 reaction('C5H10OOH1-4O2 <=> C5H93-1,4OOH', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 2560 reaction('C5H10OOH1-4O2 <=> C5H91-2,5OOH', [7.290000e+08, 1.1, 33500.0]) # \AUTHOR: !\REF: # Reaction 2561 reaction('C5H10OOH1-5O2 <=> C5H92-1,5OOH', [3.718000e+06, 1.2, 16600.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 2562 reaction('C5H10OOH1-5O2 <=> C5H93-1,5OOH', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 2563 reaction('C5H10OOH1-5O2 <=> C5H92-1,5OOH', [4.009000e+08, 1.1, 30100.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 2564 reaction('C5H10OOH2-1O2 <=> C5H93-1,2OOH', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 2565 reaction('C5H10OOH2-1O2 <=> C5H92-4,5OOH', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 2566 reaction('C5H10OOH2-1O2 <=> C5H91-4,5OOH', [2.941000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 2567 reaction('C5H10OOH2-3O2 <=> C5H91-2,3OOH', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 2568 reaction('C5H10OOH2-3O2 <=> C5H92-3,4OOH', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 2569 reaction('C5H10OOH2-3O2 <=> C5H91-3,4OOH', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 2570 reaction('C5H10OOH2-4O2 <=> C5H91-2,4OOH', [1.233000e+06, 1.5, 20000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 2571 reaction('C5H10OOH2-4O2 <=> C5H93-2,4OOH', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 2572 reaction('C5H10OOH2-4O2 <=> C5H91-2,4OOH', [7.290000e+08, 1.1, 33500.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 2573 reaction('C5H10OOH2-5O2 <=> C5H91-2,5OOH', [2.941000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 2574 reaction('C5H10OOH2-5O2 <=> C5H93-1,4OOH', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 2575 reaction('C5H10OOH2-5O2 <=> C5H92-1,4OOH', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 2576 reaction('C5H10OOH3-1O2 <=> C5H92-1,3OOH', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 2577 reaction('C5H10OOH3-1O2 <=> C5H92-3,5OOH', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 2578 reaction('C5H10OOH3-1O2 <=> C5H91-3,5OOH', [2.941000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 2579 reaction('C5H10OOH3-2O2 <=> C5H91-2,3OOH', [7.290000e+08, 1.1, 33500.0]) # \AUTHOR: !\REF: # Reaction 2580 reaction('C5H10OOH3-2O2 <=> C5H92-3,4OOH', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 2581 reaction('C5H10OOH3-2O2 <=> C5H91-3,4OOH', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=KET+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2582 reaction('C5H10OOH1-2O2 <=> NC5KET12 + OH', [2.441000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2583 reaction('C5H10OOH1-3O2 <=> NC5KET13 + OH', [1.098000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2584 reaction('C5H10OOH1-4O2 <=> NC5KET14 + OH', [1.256000e+03, 2.2, 17400.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2585 reaction('C5H10OOH1-5O2 <=> NC5KET15 + OH', [1.115000e+03, 1.8, 16600.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2586 reaction('C5H10OOH2-1O2 <=> NC5KET21 + OH', [2.763000e+08, 1.2, 25700.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2587 reaction('C5H10OOH2-3O2 <=> NC5KET23 + OH', [1.748000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2588 reaction('C5H10OOH2-4O2 <=> NC5KET24 + OH', [1.754000e+02, 3.1, 17500.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2589 reaction('C5H10OOH2-5O2 <=> NC5KET25 + OH', [3.768000e+02, 2.2, 15300.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2590 reaction('C5H10OOH3-1O2 <=> NC5KET31 + OH', [5.786000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2591 reaction('C5H10OOH3-2O2 <=> NC5KET32 + OH', [1.748000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ____________________________________________________________________________________ # \REACTIONCLASS: \O2QOOH+O2Q'OOH=O=QOOH+OHQ'OOH+O2 \A \N \EA # ____________________________________________________________________________________ # Reaction 2592 reaction('C5H10OOH1-3O2 + C5H10OOH1-3O2 => NC5KET31 + C5H10OOH1-3OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2593 reaction('C5H10OOH1-3O2 + C5H10OOH2-4O2 => NC5KET31 + C5H10OOH2-4OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2594 reaction('C5H10OOH1-3O2 + C5H10OOH2-4O2 => NC5KET24 + C5H10OOH1-3OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2595 reaction('C5H10OOH1-3O2 + C5H10OOH3-1O2 => NC5KET31 + C5H10OOH3-1OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2596 reaction('C5H10OOH1-3O2 + C5H10OOH3-1O2 => NC5KET13 + C5H10OOH1-3OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2597 reaction('C5H10OOH2-4O2 + C5H10OOH2-4O2 => NC5KET24 + C5H10OOH2-4OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2598 reaction('C5H10OOH2-4O2 + C5H10OOH3-1O2 => NC5KET24 + C5H10OOH3-1OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2599 reaction('C5H10OOH2-4O2 + C5H10OOH3-1O2 => NC5KET13 + C5H10OOH2-4OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2600 reaction('C5H10OOH3-1O2 + C5H10OOH3-1O2 => NC5KET13 + C5H10OOH3-1OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2601 reaction('C5H91-3,4OOH => C3KET12 + C2H4 + OH', [3.096000e+18, -1.73, 26820.0]) # \AUTHOR: !\REF: # Reaction 2602 reaction('C5H91-3,5OOH => C3KET13 + C2H4 + OH', [3.096000e+18, -1.73, 26820.0]) # \AUTHOR: !\REF: # Reaction 2603 reaction('C5H91-4,5OOH => AC3H5OOH + C2H4 + HO2', [6.860000e+13, 0.1, 29000.0]) # \AUTHOR: !\REF: # Reaction 2604 reaction('C5H92-1,4OOH => AC3H5OOH + CH3CHO + OH', [2.410000e+10, 1.02, 28200.0]) # \AUTHOR: !\REF: # Reaction 2605 reaction('C5H92-1,5OOH <=> AC3H5OOH + C2H4O2H', [2.410000e+10, 1.02, 28200.0]) # \AUTHOR: !\REF: # Reaction 2606 reaction('C5H92-4,5OOH => HO2CH2CHO + C3H6 + OH', [1.180000e+09, 1.2, 22700.0]) # \AUTHOR: !\REF: # Reaction 2607 reaction('C5H93-1,4OOH => CH2O + C4H71-3OOH + OH', [9.100000e+08, 1.4, 25500.0]) # \AUTHOR: !\REF: # Reaction 2608 reaction('C5H93-1,5OOH => CH2O + C4H71-4OOH + OH', [1.820000e+09, 1.4, 25500.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \KET_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2609 reaction('NC5KET12 <=> NC5KET12O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 2610 reaction('NC5KET13 <=> NC5KET13O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 2611 reaction('NC5KET14 <=> NC5KET14O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 2612 reaction('NC5KET15 <=> NC5KET15O + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 2613 reaction('NC5KET21 <=> NC5KET21O + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 2614 reaction('NC5KET23 <=> NC5KET23O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 2615 reaction('NC5KET24 <=> NC5KET24O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 2616 reaction('NC5KET25 <=> NC5KET25O + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 2617 reaction('NC5KET31 <=> NC5KET31O + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 2618 reaction('NC5KET32 <=> NC5KET32O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 2619 reaction('NC5KET12O <=> NC3H7CHO + HCO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2620 reaction('NC5KET13O <=> C2H5CHO + CH2CHO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2621 reaction('NC5KET14O <=> CH3CHO + CH2CH2CHO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2622 reaction('NC5KET15O <=> CH2O + C3H6CHO-1', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2623 reaction('NC5KET21O <=> CH2O + NC3H7CO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2624 reaction('NC5KET23O <=> C2H5CHO + CH3CO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2625 reaction('NC5KET24O <=> CH3CHO + CH3COCH2', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2626 reaction('NC5KET25O <=> CH2O + CH2CH2COCH3', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2627 reaction('NC5KET31O <=> C2H5COCH2 + CH2O', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 2628 reaction('NC5KET32O <=> CH3CHO + C2H5CO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # ______________________________________________________________________________ # \REACTIONCLASS: \KORCEK MECHANISM \A \N \EA # ______________________________________________________________________________ # Reaction 2629 reaction('NC5KET13 <=> NC5CYCPER13', [2.100000e+08, 0.0, 28000.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # Reaction 2630 reaction('NC5KET24 <=> NC5CYCPER24', [2.100000e+08, 0.0, 28000.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # Reaction 2631 reaction('NC5KET31 <=> NC5CYCPER31', [2.100000e+08, 0.0, 28000.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # Reaction 2632 reaction('NC5CYCPER13 <=> HOCHO + C2H5COCH3', [3.400000e+13, 0.0, 34400.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # Reaction 2633 reaction('NC5CYCPER13 <=> CH3COOH + C2H5CHO', [3.700000e+13, 0.0, 36800.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # Reaction 2634 reaction('NC5CYCPER24 <=> CH3COOH + CH3COCH3', [3.400000e+13, 0.0, 34400.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # Reaction 2635 reaction('NC5CYCPER31 <=> C2H5COOH + CH3CHO', [3.400000e+13, 0.0, 34400.0]) # \AUTHOR: !\REF: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 # ______________________________________________________________________________ # \REACTIONCLASS: \OHQOOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2636 reaction('C5H10OOH1-3OH => CH2O + SC4H8OH-1 + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 # Reaction 2637 reaction('C5H10OOH2-4OH => CH3CHO + C3H6OH2-1 + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 # Reaction 2638 reaction('C5H10OOH3-1OH => C2H5CHO + PC2H4OH + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 # ______________________________________________________________________________ # \REACTIONCLASS: \DIONE FORMATION \A \N \EA # ______________________________________________________________________________ # Reaction 2639 reaction('NC5KET13 + OH => NC5DIONE13 + OH + H2O', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY # Reaction 2640 reaction('NC5KET24 + OH => NC5DIONE24 + OH + H2O', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY # Reaction 2641 reaction('NC5KET31 + OH => NC5DIONE13 + OH + H2O', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED TO BE 1E+12 PER H-ATOM BY # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2=EROOH+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2642 reaction('C5H91-2,3OOH <=> C5H91-3OOH + HO2', [2.210000e+12, 0.23, 15600.0]) # \AUTHOR: !\REF: # Reaction 2643 reaction('C5H91-2,4OOH <=> C5H91-4OOH + HO2', [2.210000e+12, 0.23, 15600.0]) # \AUTHOR: !\REF: # Reaction 2644 reaction('C5H91-2,5OOH <=> C5H91-5OOH + HO2', [2.210000e+12, 0.23, 15600.0]) # \AUTHOR: !\REF: # Reaction 2645 reaction('C5H92-1,3OOH <=> C5H91-3OOH + HO2', [1.040000e+10, 0.94, 15100.0]) # \AUTHOR: !\REF: # Reaction 2646 reaction('C5H92-1,3OOH <=> C5H92-1OOH + HO2', [4.066000e+10, 0.678, 15034.0]) # \AUTHOR: !\REF: # Reaction 2647 reaction('C5H92-1,4OOH <=> C5H91-4OOH + HO2', [1.040000e+10, 0.94, 15100.0]) # \AUTHOR: !\REF: # Reaction 2648 reaction('C5H92-1,5OOH <=> C5H91-5OOH + HO2', [1.040000e+10, 0.94, 15100.0]) # \AUTHOR: !\REF: # Reaction 2649 reaction('C5H92-3,4OOH <=> C5H92-4OOH + HO2', [4.066000e+10, 0.678, 15034.0]) # \AUTHOR: !\REF: # Reaction 2650 reaction('C5H92-3,5OOH <=> C5H92-5OOH + HO2', [4.066000e+10, 0.678, 15034.0]) # \AUTHOR: !\REF: # Reaction 2651 reaction('C5H93-1,2OOH <=> C5H92-1OOH + HO2', [4.543000e+10, 0.751, 15100.0]) # \AUTHOR: !\REF: # Reaction 2652 reaction('C5H93-1,4OOH <=> C5H92-5OOH + HO2', [4.543000e+10, 0.751, 15100.0]) # \AUTHOR: !\REF: # Reaction 2653 reaction('C5H93-2,4OOH <=> C5H92-4OOH + HO2', [9.086000e+10, 0.751, 15100.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \EROOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2654 reaction('C5H91-3OOH => C2H5CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2655 reaction('C5H91-3OOH => C2H3CHO + C2H5 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2656 reaction('C5H91-4OOH => CH3CHO + C3H5-A + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2657 reaction('C5H91-4OOH => SC3H5CHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2658 reaction('C5H91-5OOH => CH2O + C4H71-4 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 2659 reaction('C5H92-1OOH => CH2O + C4H71-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 2660 reaction('C5H92-4OOH => CH3CHO + C3H5-S + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2661 reaction('C5H92-4OOH => SC3H5CHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2662 reaction('C5H92-5OOH => CH2O + C4H71-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2=CETH-OOH+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2663 reaction('C5H91-2,3OOH <=> C5H9O1-2OOH-3 + OH', [5.800000e+10, 0.43, 10700.0]) # \AUTHOR: !\REF: # Reaction 2664 reaction('C5H91-2,3OOH <=> C5H9O1-3OOH-2 + OH', [1.015000e+10, 0.46, 17700.0]) # \AUTHOR: !\REF: # Reaction 2665 reaction('C5H91-2,4OOH <=> C5H9O1-2OOH-4 + OH', [5.800000e+10, 0.43, 10700.0]) # \AUTHOR: !\REF: # Reaction 2666 reaction('C5H91-2,4OOH <=> C5H9O1-4OOH-2 + OH', [1.240000e+09, 0.35, 11200.0]) # \AUTHOR: !\REF: # Reaction 2667 reaction('C5H91-2,5OOH <=> C5H9O1-2OOH-5 + OH', [5.800000e+10, 0.43, 10700.0]) # \AUTHOR: !\REF: # Reaction 2668 reaction('C5H91-2,5OOH <=> C5H9O1-5OOH-2 + OH', [1.445000e+07, 0.76, 11300.0]) # \AUTHOR: !\REF: # Reaction 2669 reaction('C5H91-3,4OOH <=> C5H9O1-3OOH-4 + OH', [1.015000e+10, 0.46, 17700.0]) # \AUTHOR: !\REF: # Reaction 2670 reaction('C5H91-3,4OOH <=> C5H9O1-4OOH-3 + OH', [1.240000e+09, 0.35, 11200.0]) # \AUTHOR: !\REF: # Reaction 2671 reaction('C5H91-3,5OOH <=> C5H9O1-3OOH-5 + OH', [1.015000e+10, 0.46, 17700.0]) # \AUTHOR: !\REF: # Reaction 2672 reaction('C5H91-3,5OOH <=> C5H9O1-5OOH-3 + OH', [1.445000e+07, 0.76, 11300.0]) # \AUTHOR: !\REF: # Reaction 2673 reaction('C5H91-4,5OOH <=> C5H9O1-4OOH-5 + OH', [1.240000e+09, 0.35, 11200.0]) # \AUTHOR: !\REF: # Reaction 2674 reaction('C5H91-4,5OOH <=> C5H9O1-5OOH-2 + OH', [1.445000e+07, 0.76, 11300.0]) # \AUTHOR: !\REF: # Reaction 2675 reaction('C5H92-1,3OOH <=> C5H9O1-2OOH-3 + OH', [3.670000e+09, 0.93, 10900.0]) # \AUTHOR: !\REF: # Reaction 2676 reaction('C5H92-1,3OOH <=> C5H9O2-3OOH-1 + OH', [7.040000e+09, 0.784, 9591.0]) # \AUTHOR: !\REF: # Reaction 2677 reaction('C5H92-1,4OOH <=> C5H9O1-2OOH-4 + OH', [3.670000e+09, 0.93, 10900.0]) # \AUTHOR: !\REF: # Reaction 2678 reaction('C5H92-1,4OOH <=> C5H9O2-4OOH-1 + OH', [1.340000e+09, 0.7, 16415.0]) # \AUTHOR: !\REF: # Reaction 2679 reaction('C5H92-1,5OOH <=> C5H9O1-2OOH-5 + OH', [3.670000e+09, 0.93, 10900.0]) # \AUTHOR: !\REF: # Reaction 2680 reaction('C5H92-1,5OOH <=> C5H9O1-4OOH-5 + OH', [2.410000e+07, 0.94, 10000.0]) # \AUTHOR: !\REF: # Reaction 2681 reaction('C5H92-3,4OOH <=> C5H9O2-3OOH-4 + OH', [7.040000e+09, 0.784, 9591.0]) # \AUTHOR: !\REF: # Reaction 2682 reaction('C5H92-3,4OOH <=> C5H9O2-4OOH-3 + OH', [1.340000e+09, 0.7, 16415.0]) # \AUTHOR: !\REF: # Reaction 2683 reaction('C5H92-3,5OOH <=> C5H9O2-3OOH-5 + OH', [7.040000e+09, 0.784, 9591.0]) # \AUTHOR: !\REF: # Reaction 2684 reaction('C5H92-3,5OOH <=> C5H9O1-4OOH-3 + OH', [2.410000e+07, 0.94, 10000.0]) # \AUTHOR: !\REF: # Reaction 2685 reaction('C5H92-4,5OOH <=> C5H9O2-4OOH-1 + OH', [1.340000e+09, 0.7, 16415.0]) # \AUTHOR: !\REF: # Reaction 2686 reaction('C5H92-4,5OOH <=> C5H9O1-4OOH-2 + OH', [2.410000e+07, 0.94, 10000.0]) # \AUTHOR: !\REF: # Reaction 2687 reaction('C5H93-1,2OOH <=> C5H9O1-3OOH-2 + OH', [4.225000e+08, 0.9, 15300.0]) # \AUTHOR: !\REF: # Reaction 2688 reaction('C5H93-1,2OOH <=> C5H9O2-3OOH-1 + OH', [2.441000e+09, 0.9, 9403.0]) # \AUTHOR: !\REF: # Reaction 2689 reaction('C5H93-1,4OOH <=> C5H9O1-3OOH-4 + OH', [4.225000e+08, 0.9, 15300.0]) # \AUTHOR: !\REF: # Reaction 2690 reaction('C5H93-1,4OOH <=> C5H9O2-3OOH-5 + OH', [2.441000e+09, 0.9, 9403.0]) # \AUTHOR: !\REF: # Reaction 2691 reaction('C5H93-1,5OOH <=> C5H9O1-3OOH-5 + OH', [4.225000e+08, 0.9, 15300.0]) # \AUTHOR: !\REF: # Reaction 2692 reaction('C5H93-2,4OOH <=> C5H9O2-3OOH-4 + OH', [4.881000e+09, 0.9, 9403.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \CETH-OOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2693 reaction('C5H9O1-2OOH-3 => C2H5CHO + CH2CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2694 reaction('C5H9O1-3OOH-2 => C2H5CHO + CH2CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2695 reaction('C5H9O1-3OOH-2 => CH2O + C3H6CHO-3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2696 reaction('C5H9O1-2OOH-4 => CH3CHO + C3H5O + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2697 reaction('C5H9O1-4OOH-2 => CH2O + C3H6CHO-2 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2698 reaction('C5H9O1-4OOH-2 => C3H6 + OCH2CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2699 reaction('C5H9O1-2OOH-5 <=> C5H9O1-2O-5 + OH', [4.151000e+19, -1.31, 45700.0]) # \AUTHOR: !\REF: # Reaction 2700 reaction('C5H9O1-5OOH-2 => CH2O + C3H6CHO-1 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2701 reaction('C5H9O1-5OOH-2 => C2H4 + CH2OCH2CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2702 reaction('C5H9O1-3OOH-4 => CH3CHO + CH2CH2CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2703 reaction('C5H9O1-4OOH-3 => C2H4 + C2H4OCHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2704 reaction('C5H9O1-3OOH-5 => CH2O + C4H7O1-4 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 2705 reaction('C5H9O1-5OOH-3 <=> CH2CH2OCH2CH2CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2706 reaction('C5H9O1-4OOH-5 => CH2O + C3H6CHO-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 2707 reaction('C5H9O2-3OOH-1 => CH2O + C3H6CHO-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 2708 reaction('C5H9O2-4OOH-1 => CH2O + C3H6CHO-2 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 2709 reaction('C5H9O2-4OOH-3 => CH3CHO + CH3CHCHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 2710 reaction('C5H9O2-3OOH-5 => CH2O + C4H71-O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \CETH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2711 reaction('C5H10O1-2 + OH => CH2CO + NC3H7 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2712 reaction('C5H10O1-3 + OH => C2H4 + C2H5CO + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2713 reaction('C5H10O1-4 + OH => CH3COCH2 + C2H4 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2714 reaction('C5H10O1-5 + OH => CH2CH2CHO + C2H4 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2715 reaction('C5H10O2-3 + OH => CH3CHCO + C2H5 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2716 reaction('C5H10O2-4 + OH => CH3CO + C3H6 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2717 reaction('C5H10O1-2 + OH => C2H3CHO + C2H5 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2718 reaction('C5H10O1-3 + OH => HCO + C4H8-1 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2719 reaction('C5H10O1-4 + OH => CH2CHO + C3H6 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2720 reaction('C5H10O1-5 + OH => CH2O + C4H71-3 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2721 reaction('C5H10O2-3 + OH => C2H3COCH3 + CH3 + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2722 reaction('C5H10O2-4 + OH => CH3CHO + C3H5-S + H2O', [2.260000e+03, 2.73, -4688.6]) # \AUTHOR: !\REF: # Reaction 2723 reaction('C5H10O1-2 + HO2 => CH2CO + NC3H7 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2724 reaction('C5H10O1-3 + HO2 => C2H4 + C2H5CO + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2725 reaction('C5H10O1-4 + HO2 => CH3COCH2 + C2H4 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2726 reaction('C5H10O1-5 + HO2 => CH2CH2CHO + C2H4 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2727 reaction('C5H10O2-3 + HO2 => CH3CHCO + C2H5 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2728 reaction('C5H10O2-4 + HO2 => CH3CO + C3H6 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2729 reaction('C5H10O1-2 + HO2 => C2H3CHO + C2H5 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2730 reaction('C5H10O1-3 + HO2 => HCO + C4H8-1 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2731 reaction('C5H10O1-4 + HO2 => CH2CHO + C3H6 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2732 reaction('C5H10O1-5 + HO2 => CH2O + C4H71-3 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2733 reaction('C5H10O2-3 + HO2 => C2H3COCH3 + CH3 + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # Reaction 2734 reaction('C5H10O2-4 + HO2 => CH3CHO + C3H5-S + H2O2', [1.720000e+01, 3.46, 9733.3]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA # ______________________________________________________________________________ # Reaction 2735 reaction('C5H81-3 + OH <=> CH2O + C4H71-3', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 2736 reaction('C5H81-3 + OH <=> C2H3CHO + C2H5', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 2737 reaction('C5H81-3 + OH <=> CH3CHO + C3H5-S', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 2738 reaction('OCH2CHO <=> CH2O + HCO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF: # Reaction 2739 reaction('C5H9O1-2O-5 => CH2O + CH2CHO + C2H4', [1.326000e+21, -2.349, 25084.0]) # \AUTHOR: !\REF: # Reaction 2740 reaction('CH2OCH2CHO <=> CH2O + CH2CHO', [1.600000e+13, 0.0, 25500.0]) # \AUTHOR: !\REF: # Reaction 2741 reaction('C2H4OCHO <=> CH3CHO + HCO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF: # Reaction 2742 reaction('C4H7O1-4 <=> CH2O + C3H5-A', [1.326000e+21, -2.349, 25084.0]) # \AUTHOR: !\REF: # Reaction 2743 reaction('CH2CH2OCH2CH2CHO => CH2O + C2H4 + CH2CHO', [1.600000e+13, 0.0, 25500.0]) # \AUTHOR: !\REF: # Reaction 2744 reaction('NC5DIONE13 + OH => CH3CHCO + CH2CHO + H2O', [2.360000e+02, 3.15, 3050.0]) # \AUTHOR: !\REF: PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 # Reaction 2745 reaction('NC5DIONE24 + OH => CH2CO + CH3COCH2 + H2O', [1.720000e+05, 2.4, 815.0]) # \AUTHOR: !\REF: PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC5H12 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \IC5H12 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 2746 pdep_arrhenius('IC5H12 <=> IC3H7 + C2H5', [(0.01, 'atm'), 4.070000e+95, -23.37, 121614.0], [(0.1, 'atm'), 2.800000e+90, -21.55, 122339.0], [(1.0, 'atm'), 8.580000e+79, -18.27, 119001.0], [(2.0, 'atm'), 3.960000e+75, -16.97, 117015.0], [(5.0, 'atm'), 1.410000e+69, -15.06, 113723.0], [(10.0, 'atm'), 7.290000e+63, -13.51, 110811.0], [(20.0, 'atm'), 2.460000e+58, -11.91, 107645.0], [(50.0, 'atm'), 1.550000e+51, -9.83, 103292.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 4% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2747 pdep_arrhenius('IC5H12 <=> SC4H9 + CH3', [(0.01, 'atm'), 1.050000e+93, -22.64, 121641.0], [(0.1, 'atm'), 1.310000e+88, -20.89, 122563.0], [(1.0, 'atm'), 6.800000e+77, -17.67, 119420.0], [(2.0, 'atm'), 3.550000e+73, -16.39, 117484.0], [(5.0, 'atm'), 1.430000e+67, -14.49, 114248.0], [(10.0, 'atm'), 7.810000e+61, -12.94, 111365.0], [(20.0, 'atm'), 2.700000e+56, -11.35, 108218.0], [(50.0, 'atm'), 1.660000e+49, -9.26, 103871.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 4% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2748 pdep_arrhenius('IC5H12 <=> IC4H9 + CH3', [(0.01, 'atm'), 2.910000e+88, -21.68, 121666.0], [(0.1, 'atm'), 4.790000e+84, -20.23, 123421.0], [(1.0, 'atm'), 2.450000e+75, -17.28, 121108.0], [(2.0, 'atm'), 2.210000e+71, -16.05, 119391.0], [(5.0, 'atm'), 1.560000e+65, -14.22, 116397.0], [(10.0, 'atm'), 1.120000e+60, -12.7, 113651.0], [(20.0, 'atm'), 4.350000e+54, -11.12, 110591.0], [(50.0, 'atm'), 2.490000e+47, -9.02, 106282.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 4% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2749 pdep_arrhenius('IC5H12 <=> AC5H11 + H', [(0.01, 'atm'), 8.010000e+67, -16.14, 118712.0], [(0.1, 'atm'), 1.480000e+72, -16.92, 125626.0], [(1.0, 'atm'), 7.250000e+70, -16.14, 129319.0], [(2.0, 'atm'), 9.570000e+68, -15.5, 129394.0], [(5.0, 'atm'), 2.140000e+65, -14.33, 128592.0], [(10.0, 'atm'), 4.960000e+61, -13.21, 127269.0], [(20.0, 'atm'), 2.300000e+57, -11.91, 125334.0], [(50.0, 'atm'), 5.700000e+50, -9.95, 121933.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 7% # FIT FROM: 1000-2000 K ERROR IN FIT: 5% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 1% # Reaction 2750 pdep_arrhenius('IC5H12 <=> BC5H11 + H', [(0.01, 'atm'), 1.240000e+77, -18.65, 120361.0], [(0.1, 'atm'), 1.430000e+78, -18.53, 125424.0], [(1.0, 'atm'), 2.480000e+73, -16.81, 126657.0], [(2.0, 'atm'), 3.390000e+70, -15.9, 125951.0], [(5.0, 'atm'), 4.900000e+65, -14.41, 124153.0], [(10.0, 'atm'), 1.950000e+61, -13.09, 122150.0], [(20.0, 'atm'), 2.310000e+56, -11.63, 119644.0], [(50.0, 'atm'), 2.030000e+49, -9.56, 115729.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 6% # FIT FROM: 1000-2000 K ERROR IN FIT: 4% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2751 pdep_arrhenius('IC5H12 <=> CC5H11 + H', [(0.01, 'atm'), 7.610000e+73, -17.85, 119817.0], [(0.1, 'atm'), 1.220000e+76, -18.05, 125581.0], [(1.0, 'atm'), 3.070000e+72, -16.65, 127663.0], [(2.0, 'atm'), 8.790000e+69, -15.82, 127218.0], [(5.0, 'atm'), 3.060000e+65, -14.44, 125747.0], [(10.0, 'atm'), 2.110000e+61, -13.18, 123961.0], [(20.0, 'atm'), 3.770000e+56, -11.76, 121634.0], [(50.0, 'atm'), 4.400000e+49, -9.73, 117871.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 6% # FIT FROM: 1000-2000 K ERROR IN FIT: 5% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # Reaction 2752 pdep_arrhenius('IC5H12 <=> DC5H11 + H', [(0.01, 'atm'), 7.960000e+67, -16.35, 118712.0], [(0.1, 'atm'), 1.480000e+72, -17.13, 125626.0], [(1.0, 'atm'), 7.210000e+70, -16.36, 129319.0], [(2.0, 'atm'), 9.510000e+68, -15.71, 129394.0], [(5.0, 'atm'), 2.130000e+65, -14.55, 128592.0], [(10.0, 'atm'), 4.940000e+61, -13.43, 127269.0], [(20.0, 'atm'), 2.290000e+57, -12.12, 125334.0], [(50.0, 'atm'), 5.660000e+50, -10.17, 121933.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 1000-2000 K ERROR IN FIT: 7% # FIT FROM: 1000-2000 K ERROR IN FIT: 5% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 3% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 2% # FIT FROM: 1000-2000 K ERROR IN FIT: 1% # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 2753 reaction('IC5H12 + O2 <=> AC5H11 + HO2', [4.200000e+13, 0.0, 52800.0]) # Reaction 2754 reaction('IC5H12 + O2 <=> DC5H11 + HO2', [2.100000e+13, 0.0, 52800.0]) # Reaction 2755 reaction('IC5H12 + O <=> AC5H11 + OH', [1.130000e+14, 0.0, 7850.0]) # Reaction 2756 reaction('IC5H12 + O <=> DC5H11 + OH', [1.046000e+06, 2.424, 4766.0]) # Reaction 2757 reaction('IC5H12 + H <=> AC5H11 + H2', [3.490000e+05, 2.69, 6450.0]) # Reaction 2758 reaction('IC5H12 + H <=> DC5H11 + H2', [1.745000e+05, 2.69, 6450.0]) # Reaction 2759 reaction('IC5H12 + OH <=> AC5H11 + H2O', [3.348000e+06, 2.078, 375.6]) # \AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 2760 reaction('IC5H12 + OH <=> DC5H11 + H2O', [1.366000e+07, 1.813, 868.4]) # \AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 2761 reaction('IC5H12 + HO2 <=> AC5H11 + H2O2', [4.080000e+01, 3.59, 17160.0]) # Reaction 2762 reaction('IC5H12 + HO2 <=> DC5H11 + H2O2', [2.040000e+01, 3.59, 17160.0]) # Reaction 2763 reaction('IC5H12 + CH3 <=> AC5H11 + CH4', [9.040000e-01, 3.65, 7154.0]) # Reaction 2764 reaction('IC5H12 + CH3 <=> DC5H11 + CH4', [4.520000e-01, 3.65, 7154.0]) # Reaction 2765 reaction('IC5H12 + CH3O <=> AC5H11 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # Reaction 2766 reaction('IC5H12 + CH3O <=> DC5H11 + CH3OH', [1.500000e+11, 0.0, 7000.0]) # Reaction 2767 reaction('IC5H12 + CH3O2 <=> AC5H11 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) # Reaction 2768 reaction('IC5H12 + CH3O2 <=> DC5H11 + CH3O2H', [6.930000e-01, 3.97, 18280.0]) # Reaction 2769 reaction('IC5H12 + C2H5 <=> AC5H11 + C2H6', [1.000000e+11, 0.0, 13400.0]) # Reaction 2770 reaction('IC5H12 + C2H5 <=> DC5H11 + C2H6', [5.000000e+10, 0.0, 13400.0]) # Reaction 2771 reaction('IC5H12 + C2H3 <=> AC5H11 + C2H4', [1.000000e+12, 0.0, 18000.0]) # Reaction 2772 reaction('IC5H12 + C2H3 <=> DC5H11 + C2H4', [5.000000e+11, 0.0, 18000.0]) # Reaction 2773 reaction('IC5H12 + O2CHO <=> AC5H11 + HO2CHO', [1.680000e+13, 0.0, 20440.0]) # Reaction 2774 reaction('IC5H12 + O2CHO <=> DC5H11 + HO2CHO', [8.400000e+12, 0.0, 20440.0]) # Reaction 2775 reaction('IC5H12 + AC5H11 <=> DC5H11 + IC5H12', [7.500000e+10, 0.0, 12300.0]) # Reaction 2776 reaction('IC5H12 + BC5H11 <=> DC5H11 + IC5H12', [7.500000e+10, 0.0, 12300.0]) # Reaction 2777 reaction('IC5H12 + CC5H11 <=> DC5H11 + IC5H12', [7.500000e+10, 0.0, 12300.0]) # \SITE: \SECONDARY # Reaction 2778 reaction('IC5H12 + O2 <=> CC5H11 + HO2', [1.400000e+13, 0.0, 50160.0]) # Reaction 2779 reaction('IC5H12 + O <=> CC5H11 + OH', [5.946000e+05, 2.439, 2846.0]) # Reaction 2780 reaction('IC5H12 + H <=> CC5H11 + H2', [1.300000e+06, 2.4, 4471.0]) # Reaction 2781 reaction('IC5H12 + OH <=> CC5H11 + H2O', [7.053000e+09, 0.935, 504.7]) # \AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 2782 reaction('IC5H12 + HO2 <=> CC5H11 + H2O2', [6.320000e+01, 3.37, 13720.0]) # Reaction 2783 reaction('IC5H12 + CH3 <=> CC5H11 + CH4', [8.400000e+04, 2.133, 7574.0]) # Reaction 2784 reaction('IC5H12 + CH3O <=> CC5H11 + CH3OH', [1.100000e+11, 0.0, 5000.0]) # Reaction 2785 reaction('IC5H12 + CH3O2 <=> CC5H11 + CH3O2H', [1.019000e+01, 3.58, 14810.0]) # Reaction 2786 reaction('IC5H12 + C2H5 <=> CC5H11 + C2H6', [5.000000e+10, 0.0, 10400.0]) # Reaction 2787 reaction('IC5H12 + C2H3 <=> CC5H11 + C2H4', [4.000000e+11, 0.0, 16800.0]) # Reaction 2788 reaction('IC5H12 + O2CHO <=> CC5H11 + HO2CHO', [5.600000e+12, 0.0, 17690.0]) # Reaction 2789 reaction('IC5H12 + AC5H11 <=> CC5H11 + IC5H12', [5.000000e+10, 0.0, 10400.0]) # Reaction 2790 reaction('IC5H12 + BC5H11 <=> CC5H11 + IC5H12', [5.000000e+10, 0.0, 10400.0]) # \SITE: \TERTIARY # Reaction 2791 reaction('IC5H12 + O2 <=> BC5H11 + HO2', [7.000000e+12, 0.0, 48000.0]) # Reaction 2792 reaction('IC5H12 + O <=> BC5H11 + OH', [3.968000e+05, 2.401, 1150.0]) # Reaction 2793 reaction('IC5H12 + H <=> BC5H11 + H2', [6.020000e+05, 2.4, 2583.0]) # Reaction 2794 reaction('IC5H12 + OH <=> BC5H11 + H2O', [4.844000e+06, 1.84, -999.6]) # \AUTHOR: !\REF:R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 2795 reaction('IC5H12 + HO2 <=> BC5H11 + H2O2', [6.504000e+02, 3.01, 12090.0]) # Reaction 2796 reaction('IC5H12 + CH3 <=> BC5H11 + CH4', [6.010000e-10, 6.36, 893.0]) # Reaction 2797 reaction('IC5H12 + CH3O <=> BC5H11 + CH3OH', [1.900000e+10, 0.0, 2800.0]) # Reaction 2798 reaction('IC5H12 + CH3O2 <=> BC5H11 + CH3O2H', [2.620000e+02, 3.12, 11100.0]) # Reaction 2799 reaction('IC5H12 + C2H5 <=> BC5H11 + C2H6', [1.000000e+11, 0.0, 7900.0]) # Reaction 2800 reaction('IC5H12 + C2H3 <=> BC5H11 + C2H4', [2.000000e+11, 0.0, 14300.0]) # Reaction 2801 reaction('IC5H12 + O2CHO <=> BC5H11 + HO2CHO', [1.500000e+04, 2.5, 12260.0]) # Reaction 2802 reaction('IC5H12 + AC5H11 <=> BC5H11 + IC5H12', [2.500000e+10, 0.0, 7900.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 2803 reaction('C3H6 + C2H5 <=> AC5H11', [1.420000e+03, 2.67, 6850.0]) # Reaction 2804 reaction('C4H8-1 + CH3 <=> AC5H11', [1.890000e+03, 2.67, 6850.0]) # Reaction 2805 reaction('AC5H10 + H <=> AC5H11', [6.250000e+11, 0.51, 2620.0]) # Reaction 2806 reaction('IC4H8 + CH3 <=> BC5H11', [4.400000e+04, 2.48, 6130.0]) # Reaction 2807 reaction('AC5H10 + H <=> BC5H11', [1.060000e+12, 0.51, 1230.0]) # Reaction 2808 reaction('BC5H10 + H <=> BC5H11', [6.250000e+11, 0.51, 2620.0]) # Reaction 2809 reaction('C4H8-2 + CH3 <=> CC5H11', [1.890000e+03, 2.67, 6850.0]) # Reaction 2810 reaction('BC5H10 + H <=> CC5H11', [2.500000e+11, 0.51, 2620.0]) # Reaction 2811 reaction('CC5H10 + H <=> CC5H11', [6.250000e+11, 0.51, 2620.0]) # Reaction 2812 reaction('C2H4 + IC3H7 <=> DC5H11', [8.800000e+03, 2.48, 6130.0]) # Reaction 2813 reaction('CC5H10 + H <=> DC5H11', [2.500000e+11, 0.51, 2620.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2814 reaction('AC5H11 + O2 <=> AC5H10 + HO2', [8.370000e-01, 3.59, 11960.0]) # Reaction 2815 reaction('BC5H11 + O2 <=> AC5H10 + HO2', [5.350000e-01, 3.71, 9322.0]) # Reaction 2816 reaction('BC5H11 + O2 <=> BC5H10 + HO2', [1.070000e+00, 3.71, 9322.0]) # Reaction 2817 reaction('CC5H11 + O2 <=> BC5H10 + HO2', [1.070000e+00, 3.71, 9322.0]) # Reaction 2818 reaction('CC5H11 + O2 <=> CC5H10 + HO2', [5.350000e-01, 3.71, 9322.0]) # Reaction 2819 reaction('DC5H11 + O2 <=> CC5H10 + HO2', [8.370000e-01, 3.59, 11960.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA # ______________________________________________________________________________ # Reaction 2820 reaction('AC5H11 <=> DC5H11', [3.000000e+11, 0.0, 21100.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2821 reaction('AC5H11 + O2 <=> AC5H11O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # Reaction 2822 reaction('BC5H11 + O2 <=> BC5H11O2', [9.756000e+11, 0.325, -417.3]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # Reaction 2823 reaction('CC5H11 + O2 <=> CC5H11O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # Reaction 2824 reaction('DC5H11 + O2 <=> DC5H11O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # ______________________________________________________________________________ # \REACTIONCLASS: \R+R'O2=RO+R'O \A \N \EA # ______________________________________________________________________________ # Reaction 2825 reaction('AC5H11 + HO2 <=> AC5H11O + OH', [9.000000e+12, 0.0, -1000.0]) # Reaction 2826 reaction('BC5H11 + HO2 <=> BC5H11O + OH', [9.000000e+12, 0.0, -1000.0]) # Reaction 2827 reaction('CC5H11 + HO2 <=> CC5H11O + OH', [9.000000e+12, 0.0, -1000.0]) # Reaction 2828 reaction('DC5H11 + HO2 <=> DC5H11O + OH', [9.000000e+12, 0.0, -1000.0]) # Reaction 2829 reaction('AC5H11 + CH3O2 <=> AC5H11O + CH3O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2830 reaction('BC5H11 + CH3O2 <=> BC5H11O + CH3O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2831 reaction('CC5H11 + CH3O2 <=> CC5H11O + CH3O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2832 reaction('DC5H11 + CH3O2 <=> DC5H11O + CH3O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2833 reaction('AC5H11 + AC5H11O2 <=> AC5H11O + AC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2834 reaction('AC5H11 + BC5H11O2 <=> AC5H11O + BC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2835 reaction('AC5H11 + CC5H11O2 <=> AC5H11O + CC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2836 reaction('AC5H11 + DC5H11O2 <=> AC5H11O + DC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2837 reaction('BC5H11 + AC5H11O2 <=> BC5H11O + AC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2838 reaction('BC5H11 + BC5H11O2 <=> BC5H11O + BC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2839 reaction('BC5H11 + CC5H11O2 <=> BC5H11O + CC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2840 reaction('BC5H11 + DC5H11O2 <=> BC5H11O + DC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2841 reaction('CC5H11 + AC5H11O2 <=> CC5H11O + AC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2842 reaction('CC5H11 + BC5H11O2 <=> CC5H11O + BC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2843 reaction('CC5H11 + CC5H11O2 <=> CC5H11O + CC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2844 reaction('CC5H11 + DC5H11O2 <=> CC5H11O + DC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2845 reaction('DC5H11 + AC5H11O2 <=> DC5H11O + AC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2846 reaction('DC5H11 + BC5H11O2 <=> DC5H11O + BC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2847 reaction('DC5H11 + CC5H11O2 <=> DC5H11O + CC5H11O', [9.000000e+12, 0.0, -1000.0]) # Reaction 2848 reaction('DC5H11 + DC5H11O2 <=> DC5H11O + DC5H11O', [9.000000e+12, 0.0, -1000.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 2849 reaction('AC5H11O2 <=> AC5H10OOH-A', [4.910000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2850 reaction('AC5H11O2 <=> AC5H10OOH-B', [2.309000e+09, 0.8, 27100.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2851 reaction('AC5H11O2 <=> AC5H10OOH-C', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2852 reaction('AC5H11O2 <=> AC5H10OOH-D', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2853 reaction('BC5H11O2 <=> BC5H10OOH-A', [3.014000e+09, 1.2, 33500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2854 reaction('BC5H11O2 <=> BC5H10OOH-C', [6.513000e+09, 0.7, 30100.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2855 reaction('BC5H11O2 <=> BC5H10OOH-D', [1.504000e+08, 1.1, 21900.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2856 reaction('CC5H11O2 <=> CC5H10OOH-A', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2857 reaction('CC5H11O2 <=> CC5H10OOH-B', [7.449000e+09, 0.6, 27300.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2858 reaction('CC5H11O2 <=> CC5H10OOH-D', [1.458000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2859 reaction('DC5H11O2 <=> DC5H10OOH-A', [2.467000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2860 reaction('DC5H11O2 <=> DC5H10OOH-B', [1.231000e+07, 1.2, 15400.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2861 reaction('DC5H11O2 <=> DC5H10OOH-C', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2862 reaction('AC5H11O2 <=> AC5H10 + HO2', [1.260000e+08, 1.32, 28900.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # Reaction 2863 reaction('BC5H11O2 <=> AC5H10 + HO2', [2.448000e+10, 0.89, 29500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # Reaction 2864 reaction('BC5H11O2 <=> BC5H10 + HO2', [1.124000e+11, 0.58, 29600.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # Reaction 2865 reaction('CC5H11O2 <=> BC5H10 + HO2', [3.500000e+10, 0.71, 30100.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # Reaction 2866 reaction('CC5H11O2 <=> CC5H10 + HO2', [1.476000e+09, 1.21, 29800.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # Reaction 2867 reaction('DC5H11O2 <=> CC5H10 + HO2', [1.518000e+07, 1.66, 28400.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+HO2=RO2H+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2868 reaction('AC5H11O2 + HO2 <=> AC5H11O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: # Reaction 2869 reaction('BC5H11O2 + HO2 <=> BC5H11O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: # Reaction 2870 reaction('CC5H11O2 + HO2 <=> CC5H11O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: # Reaction 2871 reaction('DC5H11O2 + HO2 <=> DC5H11O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+H2O2=RO2H+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2872 reaction('AC5H11O2 + H2O2 <=> AC5H11O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 2873 reaction('BC5H11O2 + H2O2 <=> BC5H11O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 2874 reaction('CC5H11O2 + H2O2 <=> CC5H11O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 2875 reaction('DC5H11O2 + H2O2 <=> DC5H11O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+F=RO2H+R' \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 2876 reaction('IC5H12 + AC5H11O2 <=> AC5H11 + AC5H11O2H', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2877 reaction('IC5H12 + BC5H11O2 <=> AC5H11 + BC5H11O2H', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2878 reaction('IC5H12 + CC5H11O2 <=> AC5H11 + CC5H11O2H', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2879 reaction('IC5H12 + DC5H11O2 <=> AC5H11 + DC5H11O2H', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2880 reaction('IC5H12 + AC5H11O2 <=> DC5H11 + AC5H11O2H', [6.048000e+12, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2881 reaction('IC5H12 + BC5H11O2 <=> DC5H11 + BC5H11O2H', [6.048000e+12, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2882 reaction('IC5H12 + CC5H11O2 <=> DC5H11 + CC5H11O2H', [6.048000e+12, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 2883 reaction('IC5H12 + DC5H11O2 <=> DC5H11 + DC5H11O2H', [6.048000e+12, 0.0, 20430.0]) # \AUTHOR: !\REF: # \SITE: \SECONDARY # Reaction 2884 reaction('IC5H12 + AC5H11O2 <=> CC5H11 + AC5H11O2H', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2885 reaction('IC5H12 + BC5H11O2 <=> CC5H11 + BC5H11O2H', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2886 reaction('IC5H12 + CC5H11O2 <=> CC5H11 + CC5H11O2H', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 2887 reaction('IC5H12 + DC5H11O2 <=> CC5H11 + DC5H11O2H', [4.032000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # \SITE: \TERTIARY # Reaction 2888 reaction('IC5H12 + AC5H11O2 <=> BC5H11 + AC5H11O2H', [2.016000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF: # Reaction 2889 reaction('IC5H12 + BC5H11O2 <=> BC5H11 + BC5H11O2H', [2.016000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF: # Reaction 2890 reaction('IC5H12 + CC5H11O2 <=> BC5H11 + CC5H11O2H', [2.016000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF: # Reaction 2891 reaction('IC5H12 + DC5H11O2 <=> BC5H11 + DC5H11O2H', [2.016000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+CH3O2=RO+CH3O+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2892 reaction('AC5H11O2 + CH3O2 => AC5H11O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2893 reaction('BC5H11O2 + CH3O2 => BC5H11O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2894 reaction('CC5H11O2 + CH3O2 => CC5H11O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2895 reaction('DC5H11O2 + CH3O2 => DC5H11O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R'O2=RO+R'O+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 2896 reaction('AC5H11O2 + AC5H11O2 => AC5H11O + AC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2897 reaction('AC5H11O2 + BC5H11O2 => AC5H11O + BC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2898 reaction('AC5H11O2 + CC5H11O2 => AC5H11O + CC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2899 reaction('AC5H11O2 + DC5H11O2 => AC5H11O + DC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2900 reaction('BC5H11O2 + BC5H11O2 => BC5H11O + BC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2901 reaction('BC5H11O2 + CC5H11O2 => BC5H11O + CC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2902 reaction('BC5H11O2 + DC5H11O2 => BC5H11O + DC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2903 reaction('CC5H11O2 + CC5H11O2 => CC5H11O + CC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2904 reaction('CC5H11O2 + DC5H11O2 => CC5H11O + DC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # Reaction 2905 reaction('DC5H11O2 + DC5H11O2 => DC5H11O + DC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2H=RO+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2906 reaction('AC5H11O2H <=> AC5H11O + OH', [3.031000e+20, -1.414, 46072.1]) # \AUTHOR: !\REF: # Reaction 2907 reaction('BC5H11O2H <=> BC5H11O + OH', [8.618000e+20, -1.641, 45155.6]) # \AUTHOR: !\REF: # Reaction 2908 reaction('CC5H11O2H <=> CC5H11O + OH', [1.129000e+21, -1.555, 45777.4]) # \AUTHOR: !\REF: # Reaction 2909 reaction('DC5H11O2H <=> DC5H11O + OH', [3.591000e+20, -1.436, 46103.7]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2910 reaction('CH2O + SC4H9 <=> AC5H11O', [5.000000e+10, 0.0, 2330.0]) # \AUTHOR: !\REF: # Reaction 2911 reaction('C2H5 + CH3COCH3 <=> BC5H11O', [8.330000e+09, 0.0, 7240.0]) # \AUTHOR: !\REF: # Reaction 2912 reaction('CH3CHO + IC3H7 <=> CC5H11O', [1.665000e+10, 0.0, 5230.0]) # \AUTHOR: !\REF: # Reaction 2913 reaction('CH2O + IC4H9 <=> DC5H11O', [5.000000e+10, 0.0, 2330.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH=CETH+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2914 reaction('AC5H10OOH-A <=> A-AC5H10O + OH', [4.100000e+10, 0.36, 17200.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2915 reaction('AC5H10OOH-B <=> A-BC5H10O + OH', [7.190000e+09, 0.88, 9600.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2916 reaction('AC5H10OOH-C <=> A-CC5H10O + OH', [1.701000e+09, 0.734, 14983.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2917 reaction('AC5H10OOH-D <=> A-DC5H10O + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2918 reaction('BC5H10OOH-A <=> A-BC5H10O + OH', [1.050000e+12, 0.15, 9600.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2919 reaction('BC5H10OOH-C <=> B-CC5H10O + OH', [4.270000e+10, 0.52, 8800.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2920 reaction('BC5H10OOH-D <=> B-DC5H10O + OH', [1.030000e+10, 0.55, 16200.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2921 reaction('CC5H10OOH-A <=> A-CC5H10O + OH', [3.792000e+07, 1.517, 16033.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2922 reaction('CC5H10OOH-B <=> B-CC5H10O + OH', [5.360000e+10, 0.54, 8900.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2923 reaction('CC5H10OOH-D <=> C-DC5H10O + OH', [1.530000e+10, 0.64, 10500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2924 reaction('DC5H10OOH-A <=> A-DC5H10O + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2925 reaction('DC5H10OOH-B <=> B-DC5H10O + OH', [2.850000e+08, 0.92, 13400.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2926 reaction('DC5H10OOH-C <=> C-DC5H10O + OH', [1.120000e+10, 0.82, 10900.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2927 reaction('AC5H10OOH-B <=> AC5H10 + HO2', [8.380000e+09, 0.92, 14500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2928 reaction('BC5H10OOH-A <=> AC5H10 + HO2', [3.890000e+13, -0.15, 15500.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2929 reaction('BC5H10OOH-C <=> BC5H10 + HO2', [3.010000e+11, 0.35, 15200.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2930 reaction('CC5H10OOH-B <=> BC5H10 + HO2', [9.790000e+12, 0.04, 15400.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2931 reaction('CC5H10OOH-D <=> CC5H10 + HO2', [6.830000e+09, 0.92, 15100.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2932 reaction('DC5H10OOH-C <=> CC5H10 + HO2', [6.240000e+10, 0.72, 15000.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 2933 reaction('AC5H10OOH-C => OH + CH2O + C4H8-2', [1.960000e+09, 1.2, 23400.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2934 reaction('AC5H10OOH-A => OH + CH2O + C4H8-1', [8.283000e+13, -0.17, 30090.0]) # \AUTHOR: !\REF: # Reaction 2935 reaction('BC5H10OOH-D => OH + CH3COCH3 + C2H4', [1.182000e+20, -2.06, 24210.0]) # \AUTHOR: !\REF: # Reaction 2936 reaction('CC5H10OOH-A => OH + CH3CHO + C3H6', [3.530000e+09, 1.2, 21900.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 2937 reaction('DC5H10OOH-B => OH + CH2O + IC4H8', [6.270000e+08, 1.4, 23600.0]) # \AUTHOR: !\REF: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH+O2=O2QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 2938 reaction('AC5H10OOH-A + O2 <=> AC5H10OOH-AO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2939 reaction('AC5H10OOH-B + O2 <=> AC5H10OOH-BO2', [4.390000e+11, 0.325, -417.3]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2940 reaction('AC5H10OOH-C + O2 <=> AC5H10OOH-CO2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2941 reaction('AC5H10OOH-D + O2 <=> AC5H10OOH-DO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2942 reaction('BC5H10OOH-A + O2 <=> BC5H10OOH-AO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2943 reaction('BC5H10OOH-C + O2 <=> BC5H10OOH-CO2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2944 reaction('BC5H10OOH-D + O2 <=> BC5H10OOH-DO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2945 reaction('CC5H10OOH-A + O2 <=> CC5H10OOH-AO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2946 reaction('CC5H10OOH-B + O2 <=> CC5H10OOH-BO2', [4.390000e+11, 0.325, -417.3]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2947 reaction('CC5H10OOH-D + O2 <=> CC5H10OOH-DO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2948 reaction('DC5H10OOH-A + O2 <=> DC5H10OOH-AO2', [3.089000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2949 reaction('DC5H10OOH-B + O2 <=> DC5H10OOH-BO2', [4.390000e+11, 0.325, -417.3]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # Reaction 2950 reaction('DC5H10OOH-C + O2 <=> DC5H10OOH-CO2', [1.569000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=EROOH+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 2951 reaction('AC5H10OOH-AO2 <=> C5H9A-AOOH + HO2', [1.260000e+08, 1.32, 28900.0]) # \AUTHOR: !\REF: # Reaction 2952 reaction('AC5H10OOH-BO2 <=> C5H9A-AOOH + HO2', [2.448000e+10, 0.89, 29500.0]) # \AUTHOR: !\REF: # Reaction 2953 reaction('AC5H10OOH-BO2 <=> C5H9B-AOOH + HO2', [1.124000e+11, 0.58, 29600.0]) # \AUTHOR: !\REF: # Reaction 2954 reaction('AC5H10OOH-CO2 <=> C5H9B-AOOH + HO2', [3.500000e+10, 0.71, 30100.0]) # \AUTHOR: !\REF: # Reaction 2955 reaction('AC5H10OOH-CO2 <=> C5H9C-AOOH + HO2', [1.476000e+09, 1.21, 29800.0]) # \AUTHOR: !\REF: # Reaction 2956 reaction('AC5H10OOH-DO2 <=> C5H9C-AOOH + HO2', [1.518000e+07, 1.66, 28400.0]) # \AUTHOR: !\REF: # Reaction 2957 reaction('BC5H10OOH-CO2 <=> C5H9C-BOOH + HO2', [1.476000e+09, 1.21, 29800.0]) # \AUTHOR: !\REF: # Reaction 2958 reaction('BC5H10OOH-DO2 <=> C5H9C-BOOH + HO2', [1.518000e+07, 1.66, 28400.0]) # \AUTHOR: !\REF: # Reaction 2959 reaction('CC5H10OOH-AO2 <=> C5H9A-COOH + HO2', [1.260000e+08, 1.32, 28900.0]) # \AUTHOR: !\REF: # Reaction 2960 reaction('CC5H10OOH-BO2 <=> C5H9A-COOH + HO2', [2.448000e+10, 0.89, 29500.0]) # \AUTHOR: !\REF: # Reaction 2961 reaction('DC5H10OOH-AO2 <=> C5H9A-DOOH + HO2', [1.260000e+08, 1.32, 28900.0]) # \AUTHOR: !\REF: # Reaction 2962 reaction('DC5H10OOH-BO2 <=> C5H9A-DOOH + HO2', [2.448000e+10, 0.89, 29500.0]) # \AUTHOR: !\REF: # Reaction 2963 reaction('DC5H10OOH-BO2 <=> C5H9B-DOOH + HO2', [1.124000e+11, 0.58, 29600.0]) # \AUTHOR: !\REF: # Reaction 2964 reaction('DC5H10OOH-CO2 <=> C5H9B-DOOH + HO2', [3.500000e+10, 0.71, 30100.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=P(OOH)2 \A \N \EA # ______________________________________________________________________________ # Reaction 2965 reaction('AC5H10OOH-AO2 <=> C5H9B-A,AOOH', [2.309000e+09, 0.8, 27100.0]) # \AUTHOR: !\REF: # Reaction 2966 reaction('AC5H10OOH-AO2 <=> C5H9C-A,AOOH', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 2967 reaction('AC5H10OOH-AO2 <=> C5H9D-A,AOOH', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2968 reaction('AC5H10OOH-BO2 <=> C5H9A-A,BOOH', [3.014000e+09, 1.2, 33500.0]) # \AUTHOR: !\REF: # Reaction 2969 reaction('AC5H10OOH-BO2 <=> C5H9C-A,BOOH', [6.513000e+09, 0.7, 30100.0]) # \AUTHOR: !\REF: # Reaction 2970 reaction('AC5H10OOH-BO2 <=> C5H9D-A,BOOH', [1.504000e+08, 1.1, 21900.0]) # \AUTHOR: !\REF: # Reaction 2971 reaction('AC5H10OOH-CO2 <=> C5H9A-A,COOH', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 2972 reaction('AC5H10OOH-CO2 <=> C5H9B-A,COOH', [7.449000e+09, 0.6, 27300.0]) # \AUTHOR: !\REF: # Reaction 2973 reaction('AC5H10OOH-CO2 <=> C5H9D-A,COOH', [1.458000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF: # Reaction 2974 reaction('AC5H10OOH-DO2 <=> C5H9A-A,DOOH', [2.467000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2975 reaction('AC5H10OOH-DO2 <=> C5H9B-A,DOOH', [1.231000e+07, 1.2, 15400.0]) # \AUTHOR: !\REF: # Reaction 2976 reaction('AC5H10OOH-DO2 <=> C5H9C-A,DOOH', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 2977 reaction('BC5H10OOH-AO2 <=> C5H9A-A,BOOH', [4.910000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF: # Reaction 2978 reaction('BC5H10OOH-AO2 <=> C5H9C-A,BOOH', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 2979 reaction('BC5H10OOH-AO2 <=> C5H9D-A,BOOH', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2980 reaction('BC5H10OOH-CO2 <=> C5H9A-B,COOH', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 2981 reaction('BC5H10OOH-CO2 <=> C5H9D-B,COOH', [1.458000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF: # Reaction 2982 reaction('BC5H10OOH-DO2 <=> C5H9A-B,DOOH', [2.467000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2983 reaction('BC5H10OOH-DO2 <=> C5H9C-B,DOOH', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 2984 reaction('CC5H10OOH-AO2 <=> C5H9A-A,COOH', [4.910000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF: # Reaction 2985 reaction('CC5H10OOH-AO2 <=> C5H9B-A,COOH', [2.309000e+09, 0.8, 27100.0]) # \AUTHOR: !\REF: # Reaction 2986 reaction('CC5H10OOH-AO2 <=> C5H9D-A,COOH', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2987 reaction('CC5H10OOH-BO2 <=> C5H9A-B,COOH', [3.014000e+09, 1.2, 33500.0]) # \AUTHOR: !\REF: # Reaction 2988 reaction('CC5H10OOH-BO2 <=> C5H9D-B,COOH', [1.504000e+08, 1.1, 21900.0]) # \AUTHOR: !\REF: # Reaction 2989 reaction('CC5H10OOH-DO2 <=> C5H9A-C,DOOH', [2.467000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 2990 reaction('CC5H10OOH-DO2 <=> C5H9B-C,DOOH', [1.231000e+07, 1.2, 15400.0]) # \AUTHOR: !\REF: # Reaction 2991 reaction('DC5H10OOH-AO2 <=> C5H9A-A,DOOH', [4.910000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF: # Reaction 2992 reaction('DC5H10OOH-AO2 <=> C5H9B-A,DOOH', [2.309000e+09, 0.8, 27100.0]) # \AUTHOR: !\REF: # Reaction 2993 reaction('DC5H10OOH-AO2 <=> C5H9C-A,DOOH', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 2994 reaction('DC5H10OOH-BO2 <=> C5H9A-B,DOOH', [3.014000e+09, 1.2, 33500.0]) # \AUTHOR: !\REF: # Reaction 2995 reaction('DC5H10OOH-BO2 <=> C5H9C-B,DOOH', [6.513000e+09, 0.7, 30100.0]) # \AUTHOR: !\REF: # Reaction 2996 reaction('DC5H10OOH-CO2 <=> C5H9A-C,DOOH', [2.877000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 2997 reaction('DC5H10OOH-CO2 <=> C5H9B-C,DOOH', [7.449000e+09, 0.6, 27300.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=KET+OH \A \N \EA # ______________________________________________________________________________ # Reaction 2998 reaction('AC5H10OOH-AO2 <=> IC5KETAA + OH', [5.188000e+04, 1.9, 18800.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 2999 reaction('AC5H10OOH-BO2 <=> IC5KETAB + OH', [2.441000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3000 reaction('AC5H10OOH-CO2 <=> IC5KETAC + OH', [1.098000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3001 reaction('AC5H10OOH-DO2 <=> IC5KETAD + OH', [4.766000e+03, 1.7, 16600.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3002 reaction('CC5H10OOH-AO2 <=> IC5KETCA + OH', [5.786000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3003 reaction('CC5H10OOH-BO2 <=> IC5KETCB + OH', [1.747000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3004 reaction('CC5H10OOH-DO2 <=> IC5KETCD + OH', [2.763000e+08, 1.2, 25700.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3005 reaction('DC5H10OOH-AO2 <=> IC5KETDA + OH', [4.766000e+03, 1.7, 16600.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3006 reaction('DC5H10OOH-BO2 <=> IC5KETDB + OH', [1.098000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 3007 reaction('DC5H10OOH-CO2 <=> IC5KETDC + OH', [2.441000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3008 reaction('C5H9A-A,COOH => AC4H7OOH + CH2O + OH', [1.978000e+08, 1.521, 21890.0]) # \AUTHOR: !\REF: # Reaction 3009 reaction('C5H9A-A,DOOH <=> AC3H5OOH + C2H4O2H', [1.978000e+08, 1.521, 21890.0]) # \AUTHOR: !\REF: # Reaction 3010 reaction('C5H9A-C,DOOH => C3H6 + HO2CH2CHO + OH', [3.530000e+09, 1.2, 21900.0]) # \AUTHOR: !\REF: # Reaction 3011 reaction('C5H9C-A,AOOH => C4H72-1OOH + CH2O + OH', [1.960000e+09, 1.2, 23400.0]) # \AUTHOR: !\REF: # Reaction 3012 reaction('C5H9D-A,AOOH => AC3H5OOH + C2H4 + HO2', [1.978000e+08, 1.521, 21890.0]) # \AUTHOR: !\REF: # Reaction 3013 reaction('C5H9D-A,BOOH => IC3H5Q + C2H4 + HO2', [1.960000e+09, 1.2, 23400.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \KET_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3014 reaction('IC5KETAA <=> IC5KETAAO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3015 reaction('IC5KETAB <=> IC5KETABO + OH', [6.000000e+15, 0.0, 41200.0]) # \AUTHOR: !\REF: # Reaction 3016 reaction('IC5KETAC <=> IC5KETACO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3017 reaction('IC5KETAD <=> IC5KETADO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3018 reaction('IC5KETCA <=> IC5KETCAO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3019 reaction('IC5KETCB <=> IC5KETCBO + OH', [6.000000e+15, 0.0, 41200.0]) # \AUTHOR: !\REF: # Reaction 3020 reaction('IC5KETCD <=> IC5KETCDO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3021 reaction('IC5KETDA <=> IC5KETDAO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3022 reaction('IC5KETDB <=> IC5KETDBO + OH', [6.000000e+15, 0.0, 41200.0]) # \AUTHOR: !\REF: # Reaction 3023 reaction('IC5KETDC <=> IC5KETDCO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3024 reaction('IC5KETAAO <=> CH2O + C3H6CHO-3', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3025 reaction('IC5KETABO <=> C2H5COCH3 + HCO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3026 reaction('IC5KETACO <=> CH3CHO + CH3CHCHO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3027 reaction('IC5KETADO <=> CH2O + IC3H6CHO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3028 reaction('IC5KETCAO <=> CH2O + CH3CHCOCH3', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3029 reaction('IC5KETCBO <=> CH3COCH3 + CH3CO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3030 reaction('IC5KETCDO <=> CH2O + IC3H7CO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3031 reaction('IC5KETDAO <=> CH2O + C3H6CHO-2', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3032 reaction('IC5KETDBO <=> CH3COCH3 + CH2CHO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # Reaction 3033 reaction('IC5KETDCO <=> IC3H7CHO + HCO', [2.900000e+12, 0.38, 11080.0]) # \AUTHOR: !\REF:O. Herbinet et al. Combust. Flame 2012, 159, 3455-3471 # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2=EROOH+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3034 reaction('C5H9A-A,BOOH <=> C5H9A-AOOH + HO2', [3.890000e+13, -0.15, 15500.0]) # \AUTHOR: !\REF: # Reaction 3035 reaction('C5H9A-B,COOH <=> C5H9A-COOH + HO2', [3.890000e+13, -0.15, 15500.0]) # \AUTHOR: !\REF: # Reaction 3036 reaction('C5H9A-B,DOOH <=> C5H9A-DOOH + HO2', [3.890000e+13, -0.15, 15500.0]) # \AUTHOR: !\REF: # Reaction 3037 reaction('C5H9B-A,AOOH <=> C5H9A-AOOH + HO2', [1.676000e+10, 0.92, 14500.0]) # \AUTHOR: !\REF: # Reaction 3038 reaction('C5H9B-A,COOH <=> C5H9A-COOH + HO2', [8.380000e+09, 0.92, 14500.0]) # \AUTHOR: !\REF: # Reaction 3039 reaction('C5H9B-A,COOH <=> C5H9B-AOOH + HO2', [9.790000e+12, 0.04, 15400.0]) # \AUTHOR: !\REF: # Reaction 3040 reaction('C5H9B-A,DOOH <=> C5H9A-DOOH + HO2', [8.380000e+09, 0.92, 14500.0]) # \AUTHOR: !\REF: # Reaction 3041 reaction('C5H9B-C,DOOH <=> C5H9B-DOOH + HO2', [9.790000e+12, 0.04, 15400.0]) # \AUTHOR: !\REF: # Reaction 3042 reaction('C5H9C-A,BOOH <=> C5H9B-AOOH + HO2', [3.010000e+11, 0.35, 15200.0]) # \AUTHOR: !\REF: # Reaction 3043 reaction('C5H9C-A,DOOH <=> C5H9C-AOOH + HO2', [6.240000e+10, 0.72, 15000.0]) # \AUTHOR: !\REF: # Reaction 3044 reaction('C5H9C-B,DOOH <=> C5H9B-DOOH + HO2', [3.010000e+11, 0.35, 15200.0]) # \AUTHOR: !\REF: # Reaction 3045 reaction('C5H9C-B,DOOH <=> C5H9C-BOOH + HO2', [6.240000e+10, 0.72, 15000.0]) # \AUTHOR: !\REF: # Reaction 3046 reaction('C5H9D-A,COOH <=> C5H9C-AOOH + HO2', [6.830000e+09, 0.92, 15100.0]) # \AUTHOR: !\REF: # Reaction 3047 reaction('C5H9D-B,COOH <=> C5H9C-BOOH + HO2', [6.830000e+09, 0.92, 15100.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \EROOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3048 reaction('C5H9A-AOOH => CH2O + C4H71-2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3049 reaction('C5H9A-COOH => CH3CHO + C3H5-T + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 3050 reaction('C5H9A-DOOH => CH2O + IC4H7 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3051 reaction('C5H9B-AOOH => CH2O + C4H72-2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3052 reaction('C5H9B-DOOH => CH2O + IC4H7 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3053 reaction('C5H9C-AOOH => CH2O + C4H71-3 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3054 reaction('C5H9C-BOOH => CH3COCH3 + C2H3 + OH', [6.000000e+15, 0.0, 42200.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2=CETH-OOH+OH \A \N \EA # ______________________________________________________________________________ # Reaction 3055 reaction('C5H9A-A,BOOH <=> C5H9OA-AOOH-B + OH', [4.100000e+10, 0.36, 17200.0]) # \AUTHOR: !\REF: # Reaction 3056 reaction('C5H9A-A,BOOH <=> C5H9OA-BOOH-A + OH', [1.050000e+12, 0.15, 9600.0]) # \AUTHOR: !\REF: # Reaction 3057 reaction('C5H9A-A,COOH <=> C5H9OA-AOOH-C + OH', [4.100000e+10, 0.36, 17200.0]) # \AUTHOR: !\REF: # Reaction 3058 reaction('C5H9A-A,COOH <=> C5H9OA-COOH-A + OH', [3.792000e+07, 1.517, 16033.0]) # \AUTHOR: !\REF: # Reaction 3059 reaction('C5H9A-A,DOOH <=> C5H9OA-AOOH-D + OH', [4.100000e+10, 0.36, 17200.0]) # \AUTHOR: !\REF: # Reaction 3060 reaction('C5H9A-A,DOOH <=> C5H9OA-DOOH-A + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF: # Reaction 3061 reaction('C5H9A-B,COOH <=> C5H9OA-BOOH-C + OH', [1.050000e+12, 0.15, 9600.0]) # \AUTHOR: !\REF: # Reaction 3062 reaction('C5H9A-B,COOH <=> C5H9OA-COOH-B + OH', [3.792000e+07, 1.517, 16033.0]) # \AUTHOR: !\REF: # Reaction 3063 reaction('C5H9A-B,DOOH <=> C5H9OA-BOOH-D + OH', [1.050000e+12, 0.15, 9600.0]) # \AUTHOR: !\REF: # Reaction 3064 reaction('C5H9A-B,DOOH <=> C5H9OA-DOOH-B + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF: # Reaction 3065 reaction('C5H9A-C,DOOH <=> C5H9OA-COOH-D + OH', [3.792000e+07, 1.517, 16033.0]) # \AUTHOR: !\REF: # Reaction 3066 reaction('C5H9A-C,DOOH <=> C5H9OA-DOOH-C + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF: # Reaction 3067 reaction('C5H9B-A,AOOH <=> C5H9OA-BOOH-A + OH', [7.190000e+09, 0.88, 9600.0]) # \AUTHOR: !\REF: # Reaction 3068 reaction('C5H9B-A,COOH <=> C5H9OA-BOOH-C + OH', [7.190000e+09, 0.88, 9600.0]) # \AUTHOR: !\REF: # Reaction 3069 reaction('C5H9B-A,COOH <=> C5H9OB-COOH-A + OH', [5.360000e+10, 0.54, 8900.0]) # \AUTHOR: !\REF: # Reaction 3070 reaction('C5H9B-A,DOOH <=> C5H9OA-BOOH-D + OH', [7.190000e+09, 0.88, 9600.0]) # \AUTHOR: !\REF: # Reaction 3071 reaction('C5H9B-A,DOOH <=> C5H9OB-DOOH-A + OH', [2.850000e+08, 0.92, 13400.0]) # \AUTHOR: !\REF: # Reaction 3072 reaction('C5H9B-C,DOOH <=> C5H9OB-COOH-D + OH', [5.360000e+10, 0.54, 8900.0]) # \AUTHOR: !\REF: # Reaction 3073 reaction('C5H9B-C,DOOH <=> C5H9OB-DOOH-C + OH', [2.850000e+08, 0.92, 13400.0]) # \AUTHOR: !\REF: # Reaction 3074 reaction('C5H9C-A,AOOH <=> C5H9OA-COOH-A + OH', [1.701000e+09, 0.734, 14983.0]) # \AUTHOR: !\REF: # Reaction 3075 reaction('C5H9C-A,BOOH <=> C5H9OA-COOH-B + OH', [1.701000e+09, 0.734, 14983.0]) # \AUTHOR: !\REF: # Reaction 3076 reaction('C5H9C-A,BOOH <=> C5H9OB-COOH-A + OH', [4.270000e+10, 0.52, 8800.0]) # \AUTHOR: !\REF: # Reaction 3077 reaction('C5H9C-A,DOOH <=> C5H9OA-COOH-D + OH', [1.701000e+09, 0.734, 14983.0]) # \AUTHOR: !\REF: # Reaction 3078 reaction('C5H9C-A,DOOH <=> C5H9OC-DOOH-A + OH', [1.120000e+10, 0.82, 10900.0]) # \AUTHOR: !\REF: # Reaction 3079 reaction('C5H9C-B,DOOH <=> C5H9OB-COOH-D + OH', [4.270000e+10, 0.52, 8800.0]) # \AUTHOR: !\REF: # Reaction 3080 reaction('C5H9C-B,DOOH <=> C5H9OC-DOOH-B + OH', [1.120000e+10, 0.82, 10900.0]) # \AUTHOR: !\REF: # Reaction 3081 reaction('C5H9D-A,AOOH <=> C5H9OA-DOOH-A + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF: # Reaction 3082 reaction('C5H9D-A,BOOH <=> C5H9OA-DOOH-B + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF: # Reaction 3083 reaction('C5H9D-A,BOOH <=> C5H9OB-DOOH-A + OH', [1.030000e+10, 0.55, 16200.0]) # \AUTHOR: !\REF: # Reaction 3084 reaction('C5H9D-A,COOH <=> C5H9OA-DOOH-C + OH', [5.200000e+08, 0.67, 10500.0]) # \AUTHOR: !\REF: # Reaction 3085 reaction('C5H9D-A,COOH <=> C5H9OC-DOOH-A + OH', [1.530000e+10, 0.64, 10500.0]) # \AUTHOR: !\REF: # Reaction 3086 reaction('C5H9D-B,COOH <=> C5H9OB-DOOH-C + OH', [1.030000e+10, 0.55, 16200.0]) # \AUTHOR: !\REF: # Reaction 3087 reaction('C5H9D-B,COOH <=> C5H9OC-DOOH-B + OH', [1.530000e+10, 0.64, 10500.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \CETH-OOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3088 reaction('C5H9OA-AOOH-B => CH2O + C2H5COCH2 + OH', [6.000000e+15, 0.0, 42200.0]) # \AUTHOR: !\REF: # Reaction 3089 reaction('C5H9OA-BOOH-A => CH2O + C2H5COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3090 reaction('C5H9OA-AOOH-C => CH3CHO + C3H5O + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 3091 reaction('C5H9OA-COOH-A => CH2O + C4H71-O + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3092 reaction('C5H9OA-AOOH-D => CH2O + AC3H5OCH2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3093 reaction('C5H9OA-DOOH-A => CH2O + C4H7O1-4 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3094 reaction('C5H9OA-BOOH-C => CH3CHO + CH3COCH2 + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 3095 reaction('C5H9OA-COOH-B => CH3CHO + CH3COCH2 + OH', [6.000000e+15, 0.0, 42200.0]) # \AUTHOR: !\REF: # Reaction 3096 reaction('C5H9OA-BOOH-D => CH2O + IC4H7O + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3097 reaction('C5H9OA-DOOH-B <=> CH3COCH2OCH2CH2 + OH', [6.000000e+15, 0.0, 42200.0]) # \AUTHOR: !\REF: # Reaction 3098 reaction('C5H9OA-COOH-D => CH2O + IC3H6CHO + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3099 reaction('C5H9OA-DOOH-C => CH2O + IC3H6CHO + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 3100 reaction('C5H9OB-COOH-A => CH2O + CH3CHCOCH3 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3101 reaction('C5H9OB-DOOH-A => CH2O + CH2CH2COCH3 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3102 reaction('C5H9OB-COOH-D => CH2O + TC3H6CHO + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3103 reaction('C5H9OB-DOOH-C => CH3COCH3 + CH2CHO + OH', [1.050000e+16, 0.0, 42600.0]) # \AUTHOR: !\REF: # Reaction 3104 reaction('C5H9OC-DOOH-A => CH2O + C4H7O2-1 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3105 reaction('C5H9OC-DOOH-B => CH3COCH3 + CH2CHO + OH', [6.000000e+15, 0.0, 42200.0]) # \AUTHOR: !\REF: # Reaction 3106 reaction('CH3COCH2OCH2CH2 => CH2O + C2H4 + CH3CO', [1.600000e+13, 0.0, 25500.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \CETH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3107 reaction('A-AC5H10O + OH => CH2O + C4H71-2 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3108 reaction('A-BC5H10O + OH => IC3H5CHO + CH3 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3109 reaction('A-CC5H10O + OH => C3H6 + CH3CO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3110 reaction('A-DC5H10O + OH => C3H6 + CH2CHO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3111 reaction('B-CC5H10O + OH => IC3H5COCH3 + H + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3112 reaction('B-DC5H10O + OH => IC4H8 + HCO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3113 reaction('C-DC5H10O + OH => CH2CO + IC3H7 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3114 reaction('A-AC5H10O + OH => C2H3CHO + C2H5 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3115 reaction('A-BC5H10O + OH => CH2O + C4H72-2 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3116 reaction('A-CC5H10O + OH => C3H5-T + CH3CHO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3117 reaction('A-DC5H10O + OH => CH3CHCHO + C2H4 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3118 reaction('B-CC5H10O + OH => IC3H5CHO + CH3 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3119 reaction('B-DC5H10O + OH => CH3COCH3 + C2H3 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3120 reaction('C-DC5H10O + OH => SC3H5CHO + CH3 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3121 reaction('A-AC5H10O + HO2 => CH2O + C4H71-2 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3122 reaction('A-BC5H10O + HO2 => IC3H5CHO + CH3 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3123 reaction('A-CC5H10O + HO2 => C3H6 + CH3CO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3124 reaction('A-DC5H10O + HO2 => C3H6 + CH2CHO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3125 reaction('B-CC5H10O + HO2 => IC3H5COCH3 + H + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3126 reaction('B-DC5H10O + HO2 => IC4H8 + HCO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3127 reaction('C-DC5H10O + HO2 => CH2CO + IC3H7 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3128 reaction('A-AC5H10O + HO2 => C2H3CHO + C2H5 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3129 reaction('A-BC5H10O + HO2 => CH2O + C4H72-2 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3130 reaction('A-CC5H10O + HO2 => C3H5-T + CH3CHO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3131 reaction('A-DC5H10O + HO2 => CH3CHCHO + C2H4 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3132 reaction('B-CC5H10O + HO2 => IC3H5CHO + CH3 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3133 reaction('B-DC5H10O + HO2 => CH3COCH3 + C2H3 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3134 reaction('C-DC5H10O + HO2 => SC3H5CHO + CH3 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # ============================================================================== # \SUBSPECIES: \IC3H5COCH3 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \MISC \A \N \EA # ______________________________________________________________________________ # Reaction 3135 reaction('IC3H5COCH3 <=> IC3H5CO + CH3', [1.903000e+22, -1.752, 83625.5]) # \AUTHOR: !\REF: # Reaction 3136 reaction('IC3H5COCH3 <=> C3H5-T + CH3CO', [6.070000e+24, -2.21, 96960.0]) # \AUTHOR: !\REF: # Reaction 3137 reaction('IC3H5COCH3 + OH <=> IC3H5COCH2 + H2O', [5.100000e+11, 0.0, 1192.0]) # \AUTHOR: !\REF: # Reaction 3138 reaction('IC3H5COCH3 + O <=> IC3H5COCH2 + OH', [5.000000e+12, 0.0, 5962.0]) # \AUTHOR: !\REF: # Reaction 3139 reaction('IC3H5COCH3 + H <=> IC3H5COCH2 + H2', [9.300000e+12, 0.0, 6357.0]) # \AUTHOR: !\REF: # Reaction 3140 reaction('IC3H5COCH3 + CH3 <=> IC3H5COCH2 + CH4', [1.620000e+11, 0.0, 9630.0]) # \AUTHOR: !\REF: # Reaction 3141 reaction('IC3H5COCH3 + HO2 <=> IC3H5COCH2 + H2O2', [8.500000e+12, 0.0, 20460.0]) # \AUTHOR: !\REF: # Reaction 3142 reaction('IC3H5COCH3 + O2 <=> IC3H5COCH2 + HO2', [6.000000e+13, 0.0, 46000.0]) # \AUTHOR: !\REF: # Reaction 3143 reaction('IC3H5COCH2 <=> C3H5-T + CH2CO', [5.972000e+14, 0.188, 51272.0]) # \AUTHOR: !\REF: # Reaction 3144 reaction('IC3H5COCH3 + OH <=> AC3H4COCH3 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: # Reaction 3145 reaction('IC3H5COCH3 + O <=> AC3H4COCH3 + OH', [6.030000e+10, 0.7, 7633.0]) # \AUTHOR: !\REF: # Reaction 3146 reaction('IC3H5COCH3 + H <=> AC3H4COCH3 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: # Reaction 3147 reaction('IC3H5COCH3 + CH3 <=> AC3H4COCH3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 3148 reaction('IC3H5COCH3 + HO2 <=> AC3H4COCH3 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3149 reaction('IC3H5COCH3 + O2 <=> AC3H4COCH3 + HO2', [6.030000e+13, 0.0, 47590.0]) # \AUTHOR: !\REF: # Reaction 3150 reaction('AC3H4COCH3 <=> C3H4-A + CH3CO', [1.400000e+13, 0.0, 60000.0]) # \AUTHOR: !\REF: # ============================================================================== # \SUBSPECIES: \IC3H5COCH3 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \IC5H12 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \NEOC5H12 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 3151 pdep_arrhenius('NEOC5H12 <=> TC4H9 + CH3', [(0.01, 'atm'), 2.570000e+105, -26.53, 123826.0], [(0.1, 'atm'), 1.600000e+101, -24.97, 124575.0], [(0.3, 'atm'), 8.940000e+97, -23.87, 124190.0], [(1.0, 'atm'), 2.360000e+93, -22.4, 123102.0], [(2.0, 'atm'), 1.790000e+90, -21.41, 122140.0], [(5.0, 'atm'), 4.000000e+85, -19.97, 120475.0], [(10.0, 'atm'), 4.990000e+81, -18.77, 118913.0], [(20.0, 'atm'), 3.100000e+77, -17.49, 117095.0], [(50.0, 'atm'), 3.550000e+71, -15.71, 114337.0], [(100.0, 'atm'), 7.570000e+66, -14.32, 112041.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # Reaction 3152 pdep_arrhenius('NEOC5H12 <=> NEOC5H11 + H', [(0.01, 'atm'), 1.020000e+82, -20.61, 123687.0], [(0.1, 'atm'), 8.020000e+83, -20.76, 127660.0], [(0.3, 'atm'), 2.930000e+83, -20.44, 128998.0], [(1.0, 'atm'), 7.740000e+81, -19.79, 129931.0], [(2.0, 'atm'), 2.900000e+80, -19.26, 130191.0], [(5.0, 'atm'), 9.040000e+77, -18.4, 130162.0], [(10.0, 'atm'), 3.440000e+75, -17.6, 129792.0], [(20.0, 'atm'), 4.170000e+72, -16.67, 129063.0], [(50.0, 'atm'), 9.620000e+67, -15.22, 127494.0], [(100.0, 'atm'), 8.760000e+63, -13.99, 125858.0]) # \AUTHOR: !\REF: 7/10/2013 # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 9% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 3153 reaction('NEOC5H12 + O2 <=> NEOC5H11 + HO2', [8.400000e+13, 0.0, 52800.0]) # \AUTHOR: !\REF: # Reaction 3154 reaction('NEOC5H12 + O <=> NEOC5H11 + OH', [2.260000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF: # Reaction 3155 reaction('NEOC5H12 + H <=> NEOC5H11 + H2', [6.980000e+05, 2.69, 6450.0]) # \AUTHOR: !\REF: # Reaction 3156 reaction('NEOC5H12 + OH <=> NEOC5H11 + H2O', [6.567000e+07, 1.763, 743.2]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 3157 reaction('NEOC5H12 + HO2 <=> NEOC5H11 + H2O2', [8.160000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF: # Reaction 3158 reaction('NEOC5H12 + CH3 <=> NEOC5H11 + CH4', [1.808000e+00, 3.65, 7154.0]) # \AUTHOR: !\REF: # Reaction 3159 reaction('NEOC5H12 + CH3O <=> NEOC5H11 + CH3OH', [6.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF: # Reaction 3160 reaction('NEOC5H12 + CH3O2 <=> NEOC5H11 + CH3O2H', [2.772000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF: # Reaction 3161 reaction('NEOC5H12 + C2H5 <=> NEOC5H11 + C2H6', [2.000000e+11, 0.0, 13400.0]) # \AUTHOR: !\REF: # Reaction 3162 reaction('NEOC5H12 + C2H3 <=> NEOC5H11 + C2H4', [2.000000e+12, 0.0, 18000.0]) # \AUTHOR: !\REF: # Reaction 3163 reaction('NEOC5H12 + O2CHO <=> NEOC5H11 + HO2CHO', [2.772000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF: # Reaction 3164 reaction('NEOC5H12 + IC4H6OH <=> NEOC5H11 + IC4H7OH', [9.400000e+02, 3.3, 19840.0]) # \AUTHOR: !\REF: # Reaction 3165 reaction('NEOC5H12 + IC4H7O <=> NEOC5H11 + IC4H7OH', [5.400000e+11, 0.0, 4000.0]) # \AUTHOR: !\REF: # Reaction 3166 reaction('NEOC5H12 + TC3H6CHO <=> NEOC5H11 + IC3H7CHO', [9.400000e+02, 3.3, 19840.0]) # \AUTHOR: !\REF: # Reaction 3167 reaction('NEOC5H12 + CH2CCH2OH <=> NEOC5H11 + C3H5OH', [1.590000e+12, 0.0, 20500.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3168 pdep_arrhenius('NEOC5H11 <=> IC4H8 + CH3', [(0.01, 'atm'), 2.750000e+32, -6.66, 31143.0], [(0.1, 'atm'), 2.650000e+37, -7.68, 36912.0], [(1.0, 'atm'), 6.530000e+39, -7.98, 41554.0], [(2.0, 'atm'), 1.050000e+40, -7.94, 42640.0], [(5.0, 'atm'), 1.190000e+40, -7.83, 43859.0], [(10.0, 'atm'), 1.130000e+40, -7.75, 44627.0], [(20.0, 'atm'), 1.150000e+40, -7.69, 45269.0], [(50.0, 'atm'), 1.440000e+40, -7.66, 45920.0], [(100.0, 'atm'), 1.810000e+40, -7.67, 46255.0]) # \AUTHOR: !\REF:H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 # FIT FROM: 800-2000 K ERROR IN FIT: 4% # FIT FROM: 800-2000 K ERROR IN FIT: 5% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 6% # FIT FROM: 800-2000 K ERROR IN FIT: 7% # FIT FROM: 800-2000 K ERROR IN FIT: 8% # FIT FROM: 800-2000 K ERROR IN FIT: 10% # FIT FROM: 800-2000 K ERROR IN FIT: 11% # FIT FROM: 800-2000 K ERROR IN FIT: 12% # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3169 reaction('NEOC5H11 + O2 <=> NEOC5H11O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # ______________________________________________________________________________ # \REACTIONCLASS: \R+R'O2=RO+R'O \A \N \EA # ______________________________________________________________________________ # Reaction 3170 reaction('NEOC5H11 + HO2 <=> NEOC5H11O + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3171 reaction('NEOC5H11 + CH3O2 <=> NEOC5H11O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3172 reaction('NEOC5H11 + NEOC5H11O2 <=> NEOC5H11O + NEOC5H11O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 3173 reaction('NEOC5H11O2 <=> NEOC5H10OOH', [1.198000e+09, 1.2, 21600.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+HO2=RO2H+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 3174 reaction('NEOC5H11O2 + HO2 <=> NEOC5H11O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+H2O2=RO2H+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3175 reaction('NEOC5H11O2 + H2O2 <=> NEOC5H11O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+F=RO2H+R' \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 3176 reaction('NEOC5H12 + NEOC5H11O2 <=> NEOC5H11 + NEOC5H11O2H', [2.419000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+CH3O2=RO+CH3O+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 3177 reaction('NEOC5H11O2 + CH3O2 => NEOC5H11O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2+R'O2=RO+R'O+O2 \A \N \EA # ______________________________________________________________________________ # Reaction 3178 reaction('NEOC5H11O2 + NEOC5H11O2 => NEOC5H11O + NEOC5H11O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO2H=RO+OH \A \N \EA # ______________________________________________________________________________ # Reaction 3179 reaction('NEOC5H11O2H <=> NEOC5H11O + OH', [2.094000e+17, -0.4, 45110.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RO_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3180 reaction('CH2O + TC4H9 <=> NEOC5H11O', [5.000000e+10, 0.0, 2330.0]) # \AUTHOR: !\REF:H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH=CETH+OH \A \N \EA # ______________________________________________________________________________ # Reaction 3181 reaction('NEOC5H10OOH <=> NEO-C5H10O + OH', [3.710000e+09, 0.7, 15900.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3182 reaction('NEOC5H10OOH => OH + CH2O + IC4H8', [3.640000e+09, 1.3, 23700.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # Reaction 3183 reaction('NEOC5H10OOH <=> IC4H7OOH + CH3', [1.640000e+07, 2.0, 28300.0]) # \AUTHOR: !\REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # \REACTIONCLASS: \QOOH+O2=O2QOOH \A \N \EA # ______________________________________________________________________________ # Reaction 3184 reaction('NEOC5H10OOH + O2 <=> NEOC5H10OOH-O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=P(OOH)2 \A \N \EA # ______________________________________________________________________________ # Reaction 3185 reaction('NEOC5H10OOH-O2 <=> NEOC5H9Q2', [7.987000e+08, 1.2, 21600.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \O2QOOH=KET+OH \A \N \EA # ______________________________________________________________________________ # Reaction 3186 reaction('NEOC5H10OOH-O2 <=> NEOC5KET + OH', [5.188000e+04, 1.9, 18800.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !O2CH2CH2CH2OOH<=>HO2CH2CH2CHO+OH ANALOGY # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3187 reaction('NEOC5H9Q2 <=> IC4H7OOH + CH2O2H', [3.640000e+09, 1.3, 23700.0]) # \AUTHOR: !\REF: # Reaction 3188 reaction('NEOC5H9Q2 <=> IC4H6Q2-II + CH3', [1.640000e+07, 2.0, 28300.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \KET_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3189 reaction('NEOC5KET <=> NEOC5KETOX + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # Reaction 3190 reaction('NEOC5KETOX <=> TC3H6CHO + CH2O', [2.475000e+21, -2.54, 15830.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \P(OOH)2=CETH-OOH+OH \A \N \EA # ______________________________________________________________________________ # Reaction 3191 reaction('NEOC5H9Q2 <=> NEOC5H9O-OOH + OH', [3.710000e+09, 0.7, 15900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \CETH-OOH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3192 reaction('NEOC5H9O-OOH => C3H5-T + CH2O + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \CETH_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3193 reaction('NEO-C5H10O + OH <=> TC4H8CHO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3194 reaction('NEO-C5H10O + OH => IC4H7 + CH2O + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3195 reaction('NEO-C5H10O + HO2 <=> TC4H8CHO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3196 reaction('NEO-C5H10O + HO2 => IC4H7 + CH2O + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3197 reaction('NEO-C5H10O + H <=> TC4H8CHO + H2', [3.544000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 3198 reaction('NEO-C5H10O + H => IC4H7 + CH2O + H2', [1.330000e+06, 2.54, 6756.0]) # \AUTHOR: !\REF: # Reaction 3199 reaction('NEO-C5H10O <=> IC4H8 + CH2O', [3.800000e+15, 0.0, 60700.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \OTHER_DECOMPOSITIONS \A \N \EA # ______________________________________________________________________________ # Reaction 3200 reaction('NEOC5KETOX <=> NEOC5KEJOL', [1.203000e+09, 1.199, 13600.7]) # \AUTHOR: !\REF: # Reaction 3201 reaction('NEOC5KEJOL <=> IC4H8OH + CO', [2.273000e+21, -2.34, 11020.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NEOC5H12 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C5H10-1\C5H10-2 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \E_UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 3202 reaction('C5H10-1 <=> C2H5 + C3H5-A', [9.864000e+21, -2.086, 75060.0]) # \AUTHOR: !\REF: # ANALOGY WITH C3H5-A+CH3 # Reaction 3203 falloff_reaction('C4H71-3 + CH3 (+ M) <=> C5H10-2 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) # ______________________________________________________________________________ # \REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 3204 reaction('C5H10-1 + O2 <=> C5H91-5 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 3205 reaction('C5H10-1 + O <=> C5H91-5 + OH', [9.800000e+05, 2.43, 4750.0]) # \AUTHOR: !\REF: # Reaction 3206 reaction('C5H10-1 + H <=> C5H91-5 + H2', [6.650000e+05, 2.54, 6756.0]) # \AUTHOR: !\REF: # Reaction 3207 reaction('C5H10-1 + OH <=> C5H91-5 + H2O', [5.270000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF: # Reaction 3208 reaction('C5H10-1 + HO2 <=> C5H91-5 + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: # Reaction 3209 reaction('C5H10-1 + CH3 <=> C5H91-5 + CH4', [4.521000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF: # Reaction 3210 reaction('C5H10-1 + CH3O <=> C5H91-5 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 3211 reaction('C5H10-1 + CH3O2 <=> C5H91-5 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: # Reaction 3212 reaction('C5H10-2 + O2 <=> C5H92-5 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 3213 reaction('C5H10-2 + O <=> C5H92-5 + OH', [9.800000e+05, 2.43, 4750.0]) # \AUTHOR: !\REF: # Reaction 3214 reaction('C5H10-2 + H <=> C5H92-5 + H2', [6.651000e+05, 2.54, 6756.0]) # \AUTHOR: !\REF: # Reaction 3215 reaction('C5H10-2 + OH <=> C5H92-5 + H2O', [5.270000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF: # Reaction 3216 reaction('C5H10-2 + HO2 <=> C5H92-5 + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: # Reaction 3217 reaction('C5H10-2 + CH3 <=> C5H92-5 + CH4', [4.521000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF: # Reaction 3218 reaction('C5H10-2 + CH3O <=> C5H92-5 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 3219 reaction('C5H10-2 + CH3O2 <=> C5H92-5 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: # \SITE: \SECONDARY # Reaction 3220 reaction('C5H10-1 + O2 <=> C5H91-4 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 3221 reaction('C5H10-1 + O <=> C5H91-4 + OH', [5.510000e+05, 2.45, 2830.0]) # \AUTHOR: !\REF: # Reaction 3222 reaction('C5H10-1 + H <=> C5H91-4 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 3223 reaction('C5H10-1 + OH <=> C5H91-4 + H2O', [4.670000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 3224 reaction('C5H10-1 + HO2 <=> C5H91-4 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3225 reaction('C5H10-1 + CH3 <=> C5H91-4 + CH4', [1.510000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF: # Reaction 3226 reaction('C5H10-1 + CH3O <=> C5H91-4 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 3227 reaction('C5H10-1 + CH3O2 <=> C5H91-4 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # \SITE: \ALLYLIC_PRIMARY # Reaction 3228 reaction('C5H10-2 + O2 <=> C5H91-3 + HO2', [3.300000e+12, 0.0, 39900.0]) # \AUTHOR: !\REF: # Reaction 3229 reaction('C5H10-2 + O <=> C5H91-3 + OH', [4.410000e+05, 2.42, 3150.0]) # \AUTHOR: !\REF: # Reaction 3230 reaction('C5H10-2 + H <=> C5H91-3 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: # Reaction 3231 reaction('C5H10-2 + OH <=> C5H91-3 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: # Reaction 3232 reaction('C5H10-2 + HO2 <=> C5H91-3 + H2O2', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3233 reaction('C5H10-2 + CH3 <=> C5H91-3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 3234 reaction('C5H10-2 + CH3O <=> C5H91-3 + CH3OH', [9.000000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF: # Reaction 3235 reaction('C5H10-2 + CH3O2 <=> C5H91-3 + CH3O2H', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # \SITE: \ALLYLIC_SECONDARY # Reaction 3236 reaction('C5H10-1 + O2 <=> C5H91-3 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 3237 reaction('C5H10-1 + O <=> C5H91-3 + OH', [6.600000e+05, 2.43, 1210.0]) # \AUTHOR: !\REF: # Reaction 3238 reaction('C5H10-1 + H <=> C5H91-3 + H2', [3.376000e+05, 2.36, 207.0]) # \AUTHOR: !\REF: # Reaction 3239 reaction('C5H10-1 + OH <=> C5H91-3 + H2O', [2.764000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF: # Reaction 3240 reaction('C5H10-1 + HO2 <=> C5H91-3 + H2O2', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: # Reaction 3241 reaction('C5H10-1 + CH3 <=> C5H91-3 + CH4', [3.690000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF: # Reaction 3242 reaction('C5H10-1 + CH3O <=> C5H91-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 3243 reaction('C5H10-1 + CH3O2 <=> C5H91-3 + CH3O2H', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: # Reaction 3244 reaction('C5H10-2 + O2 <=> C5H92-4 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 3245 reaction('C5H10-2 + O <=> C5H92-4 + OH', [9.900000e+05, 2.43, 1210.0]) # \AUTHOR: !\REF: # Reaction 3246 reaction('C5H10-2 + H <=> C5H92-4 + H2', [3.376000e+05, 2.36, 207.0]) # \AUTHOR: !\REF: # Reaction 3247 reaction('C5H10-2 + OH <=> C5H92-4 + H2O', [2.764000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF: # Reaction 3248 reaction('C5H10-2 + HO2 <=> C5H92-4 + H2O2', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: # Reaction 3249 reaction('C5H10-2 + CH3 <=> C5H92-4 + CH4', [3.690000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF: # Reaction 3250 reaction('C5H10-2 + CH3O <=> C5H92-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 3251 reaction('C5H10-2 + CH3O2 <=> C5H92-4 + CH3O2H', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \WADDINGTON \A \N \EA # ______________________________________________________________________________ # Reaction 3252 reaction('C5H10-1 + OH <=> C5H10OH12', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 3253 reaction('C5H10-2 + OH <=> C5H10OH23', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 3254 reaction('C5H10OH-2O2 => NC3H7CHO + CH2O + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 3255 reaction('C5H10OH23 + O2 <=> O2C5H10OH23', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3256 reaction('O2C5H10OH23 => C2H5CHO + CH3CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3257 reaction('C4H6 + CH3 <=> C5H91-3', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3258 reaction('C5H81-3 + H <=> C5H91-3', [2.500000e+11, 0.51, 2620.0]) # \AUTHOR: !\REF: # Reaction 3259 reaction('C3H6 + C2H3 <=> C5H91-4', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3260 reaction('C2H4 + C3H5-A <=> C5H91-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3261 reaction('C5H81-3 + H <=> C5H92-4', [4.240000e+11, 0.51, 1230.0]) # \AUTHOR: !\REF: # Reaction 3262 reaction('C2H4 + C3H5-S <=> C5H92-5', [2.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 3263 reaction('C5H9O1-3 + OH <=> C5H91-3 + HO2', [6.088000e+15, -1.07, 15720.0]) # \AUTHOR: !\REF: # Reaction 3264 reaction('C5H9O1-3 + CH3O <=> C5H91-3 + CH3O2', [5.946000e+17, -1.65, 20480.0]) # \AUTHOR: !\REF: # Reaction 3265 reaction('C5H9O1-3 + C2H5O <=> C5H91-3 + C2H5O2', [3.893000e+14, -0.72, 18330.0]) # \AUTHOR: !\REF: # Reaction 3266 reaction('C5H9O2-4 + OH <=> C5H92-4 + HO2', [7.027000e+15, -1.24, 15890.0]) # \AUTHOR: !\REF: # Reaction 3267 reaction('C5H9O2-4 + CH3O <=> C5H92-4 + CH3O2', [6.863000e+17, -1.82, 20650.0]) # \AUTHOR: !\REF: # Reaction 3268 reaction('C5H9O2-4 + C2H5O <=> C5H92-4 + C2H5O2', [4.493000e+14, -0.89, 18490.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3269 reaction('C5H9O1-3 <=> C2H3CHO + C2H5', [3.131000e+19, -1.85, 10670.0]) # \AUTHOR: !\REF: # Reaction 3270 reaction('C5H9O1-3 <=> C2H5CHO + C2H3', [1.417000e+18, -1.56, 23340.0]) # \AUTHOR: !\REF: # Reaction 3271 reaction('C5H9O2-4 <=> SC3H5CHO + CH3', [5.983000e+15, -1.13, 9941.0]) # \AUTHOR: !\REF: # Reaction 3272 reaction('C5H9O2-4 <=> CH3CHO + C3H5-S', [1.073000e+22, -2.66, 29650.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C5H10-1\C5H10-2 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \CC5H10\BC5H10 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \E_UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 3273 reaction('BC5H10 <=> C4H72-2 + CH3', [1.217000e+23, -1.926, 101400.0]) # \AUTHOR: !\REF: # Reaction 3274 reaction('BC5H10 <=> IC4H7 + CH3', [2.610000e+19, -1.017, 79020.0]) # \AUTHOR: !\REF: # ANALOGY WITH C3H5-A+CH3 # Reaction 3275 falloff_reaction('C4H71-3 + CH3 (+ M) <=> CC5H10 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) # ______________________________________________________________________________ # \REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # \SITE: \PRIMARY # Reaction 3276 reaction('CC5H10 + H <=> CC5H9-A + H2', [3.900000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 3277 reaction('CC5H10 + OH <=> CC5H9-A + H2O', [1.400000e+08, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 3278 reaction('CC5H10 + HO2 <=> CC5H9-A + H2O2', [2.892000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3279 reaction('CC5H10 + CH3 <=> CC5H9-A + CH4', [4.530000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF: # Reaction 3280 reaction('CC5H10 + CH3O <=> CC5H9-A + CH3OH', [4.350000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 3281 reaction('CC5H10 + CH3O2 <=> CC5H9-A + CH3O2H', [2.892000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: # \SITE: \ALLYLIC_PRIMARY # Reaction 3282 reaction('BC5H10 + H <=> AC5H9-C + H2', [3.460000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: # Reaction 3283 reaction('BC5H10 + H <=> CC5H9-B + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: # Reaction 3284 reaction('BC5H10 + OH <=> AC5H9-C + H2O', [6.240000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: # Reaction 3285 reaction('BC5H10 + OH <=> CC5H9-B + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: # Reaction 3286 reaction('BC5H10 + HO2 <=> AC5H9-C + H2O2', [1.928000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3287 reaction('BC5H10 + HO2 <=> CC5H9-B + H2O2', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3288 reaction('BC5H10 + CH3 <=> AC5H9-C + CH4', [4.420000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 3289 reaction('BC5H10 + CH3 <=> CC5H9-B + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 3290 reaction('BC5H10 + CH3O <=> AC5H9-C + CH3OH', [1.800000e+02, 2.95, 11990.0]) # \AUTHOR: !\REF: # Reaction 3291 reaction('BC5H10 + CH3O <=> CC5H9-B + CH3OH', [9.000000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF: # Reaction 3292 reaction('BC5H10 + CH3O2 <=> AC5H9-C + CH3O2H', [1.928000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3293 reaction('BC5H10 + CH3O2 <=> CC5H9-B + CH3O2H', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # \SITE: \ALLYLIC_TERTIARY # Reaction 3294 reaction('CC5H10 + H <=> CC5H9-B + H2', [2.650000e+06, 2.2, 0.0]) # \AUTHOR: !\REF: # Reaction 3295 reaction('CC5H10 + OH <=> CC5H9-B + H2O', [6.140000e+02, 3.2, -3500.0]) # \AUTHOR: !\REF: # Reaction 3296 reaction('CC5H10 + HO2 <=> CC5H9-B + H2O2', [1.810000e+03, 2.5, 7154.0]) # \AUTHOR: !\REF: # Reaction 3297 reaction('CC5H10 + CH3 <=> CC5H9-B + CH4', [4.613000e+00, 3.1, 2330.0]) # \AUTHOR: !\REF: # Reaction 3298 reaction('CC5H10 + CH3O <=> CC5H9-B + CH3OH', [1.000000e+01, 2.85, 5231.0]) # \AUTHOR: !\REF: # Reaction 3299 reaction('CC5H10 + CH3O2 <=> CC5H9-B + CH3O2H', [1.810000e+03, 2.5, 7154.0]) # \AUTHOR: !\REF: # _____________________________________________________________________________ # \REACTIONCLASS: \WADDINGTON \A \N \EA # ______________________________________________________________________________ # Reaction 3300 reaction('BC5H10 + OH <=> BC5H10OH', [1.000000e+12, 0.0, -1042.0]) # \AUTHOR: !\REF: # Reaction 3301 reaction('BC5H10OH + O2 <=> BO2C5H10OH', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3302 reaction('BO2C5H10OH => CH3COCH3 + CH3CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 3303 reaction('CC5H10 + OH <=> CC5H10OH', [1.000000e+12, 0.0, -1042.0]) # \AUTHOR: !\REF: # Reaction 3304 reaction('CC5H10OH + O2 <=> CO2C5H10OH', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3305 reaction('CO2C5H10OH => IC3H7CHO + CH2O + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 3306 reaction('BC5H10 + OH <=> IC3H7 + CH3CHO', [2.000000e+10, 0.0, 4000.0]) # \AUTHOR: !\REF: # Reaction 3307 reaction('CC5H10 + OH <=> IC4H9 + CH2O', [2.000000e+10, 0.0, 4000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 3308 reaction('AC5H9-A2 + HO2 <=> AC5H9O-A2 + OH', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3309 reaction('AC5H9-A2 + CH3O2 <=> AC5H9O-A2 + CH3O', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3310 reaction('AC5H9-A2 + C2H5O2 <=> AC5H9O-A2 + C2H5O', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3311 reaction('CC5H9-B + HO2 <=> CC5H9O-B + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 3312 reaction('CC5H9-B + CH3O2 <=> CC5H9O-B + CH3O', [7.000000e+12, 0.0, -1000.0]) # Reaction 3313 reaction('CC5H9-B + C2H5O2 <=> CC5H9O-B + C2H5O', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3314 reaction('AC5H9O-A2 <=> C4H71-2 + CH2O', [9.210000e+17, -1.43, 30330.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3315 reaction('AC5H9-D <=> AC5H9-A2', [1.113000e+12, 0.0, 31700.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \BC5H10\CC5H10 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \AC5H10 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 3316 reaction('AC5H10 <=> C3H5-T + C2H5', [8.922000e+24, -2.409, 100500.0]) # \AUTHOR: # Reaction 3317 falloff_reaction('IC4H7 + CH3 (+ M) <=> AC5H10 (+ M)', kf=[1.500000e+14, -0.32, -262.3], kf0=[5.865000e+60, -12.81, 6250.0], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) # \AUTHOR: # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 3318 reaction('AC5H10 + H <=> AC5H9-A2 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3319 reaction('AC5H10 + O <=> AC5H9-A2 + OH', [3.700000e+05, 2.56, -1130.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3320 reaction('AC5H10 + OH <=> AC5H9-A2 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3321 reaction('AC5H10 + HO2 <=> AC5H9-A2 + H2O2', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3322 reaction('AC5H10 + CH3 <=> AC5H9-A2 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3323 reaction('AC5H10 + CH3O2 <=> AC5H9-A2 + CH3O2H', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3324 reaction('AC5H10 + CH3O <=> AC5H9-A2 + CH3OH', [9.000000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3325 reaction('AC5H10 + H <=> AC5H9-C + H2', [3.376000e+05, 2.36, 207.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3326 reaction('AC5H10 + OH <=> AC5H9-C + H2O', [2.764000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3327 reaction('AC5H10 + HO2 <=> AC5H9-C + H2O2', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3328 reaction('AC5H10 + CH3 <=> AC5H9-C + CH4', [3.690000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3329 reaction('AC5H10 + CH3O2 <=> AC5H9-C + CH3O2H', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3330 reaction('AC5H10 + CH3O <=> AC5H9-C + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3331 reaction('AC5H10 + H <=> AC5H9-D + H2', [1.950000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3332 reaction('AC5H10 + OH <=> AC5H9-D + H2O', [7.010000e+07, 1.61, -35.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3333 reaction('AC5H10 + CH3 <=> AC5H9-D + CH4', [2.270000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3334 reaction('AC5H10 + HO2 <=> AC5H9-D + H2O2', [1.450000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3335 reaction('AC5H10 + CH3O <=> AC5H9-D + CH3OH', [2.180000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3336 reaction('AC5H10 + CH3O2 <=> AC5H9-D + CH3O2H', [1.450000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3337 reaction('AC5H9-A2 <=> C3H4-A + C2H5', [1.983000e+20, -1.63, 59240.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3338 reaction('B13DE2M + H <=> AC5H9-C', [4.000000e+13, 0.0, 1300.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3339 reaction('C4H612 + CH3 <=> AC5H9-C', [1.760000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL CH3 ATOM ADDITION TO PROPENE # Reaction 3340 reaction('B13DE2M + H <=> AC5H9-D', [2.500000e+11, 0.51, 2620.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE # Reaction 3341 reaction('AC5H9-D <=> C3H5-T + C2H4', [1.220000e+12, 0.64, 29370.0]) # \AUTHOR: !\REF:CURRAN IJCK, 2006, 38, 250-275. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 3342 reaction('AC5H10 + OH <=> SC4H9 + CH2O', [2.000000e+10, 0.0, 4000.0]) # \AUTHOR: # Reaction 3343 reaction('AC5H10 + OH <=> AC5H10OH', [1.000000e+12, 0.0, -1042.0]) # \AUTHOR: # Reaction 3344 reaction('AC5H10OH + O2 <=> AO2C5H10OH', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: # Reaction 3345 reaction('AO2C5H10OH => C2H5COCH3 + CH2O + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: # Reaction 3346 reaction('AC5H10 + O <=> SC4H9 + HCO', [7.230000e+05, 2.34, -1050.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3347 reaction('AC5H10 + O <=> IC3H7 + CH3CO', [7.230000e+05, 2.34, -1050.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3348 reaction('AC5H10 + O <=> IC4H9 + HCO', [7.230000e+05, 2.34, -1050.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # ______________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3349 reaction('AC5H9-C + HO2 <=> AC5H9O-C + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: # Reaction 3350 reaction('AC5H9-C + CH3O2 <=> AC5H9O-C + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: # Reaction 3351 reaction('AC5H9-C + C2H5O2 <=> AC5H9O-C + C2H5O', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: # Reaction 3352 reaction('CH3CHO + C3H5-T <=> AC5H9O-C', [9.450000e+02, 2.67, 6850.0]) # \\AUTHOR: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # Reaction 3353 reaction('AC5H9-C + HO2 <=> B2E2M1OJ + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3354 reaction('AC5H9-C + CH3O2 <=> B2E2M1OJ + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH # Reaction 3355 reaction('CH2O + C4H72-2 <=> B2E2M1OJ', [8.800000e+03, 2.48, 6100.0]) # \AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ------------------------------------------------------------------------------ # \ENDSUBMECH: \AC5H10 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \B13DE2M # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 3356 reaction('C2H3 + C3H5-T <=> B13DE2M', [8.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3357 reaction('H + B13DE2MJ <=> B13DE2M', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 3358 reaction('B13DE2M + H <=> B13DE2MJ + H2', [3.644000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: # Reaction 3359 reaction('B13DE2M + O2 <=> B13DE2MJ + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: # Reaction 3360 reaction('B13DE2M + OH <=> B13DE2MJ + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: # Reaction 3361 reaction('B13DE2M + HO2 <=> B13DE2MJ + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: # Reaction 3362 reaction('B13DE2M + CH3 <=> B13DE2MJ + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 3363 reaction('B13DE2M + CH3O2 <=> B13DE2MJ + CH3O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3364 reaction('C2H3 + C3H4-A <=> B13DE2MJ', [9.450000e+02, 2.67, 6850.0]) # \AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 3365 reaction('B13DE2M + H <=> CC5H9-B', [4.240000e+11, 0.51, 1230.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE # Reaction 3366 reaction('B13DE2M + H <=> CC5H9-A', [2.500000e+11, 0.51, 2620.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE # Reaction 3367 reaction('B12DE3M + H <=> CC5H9-B', [4.240000e+11, 0.51, 1230.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE # Reaction 3368 reaction('C2H3 + C3H6 <=> CC5H9-A', [9.450000e+02, 2.67, 6850.0]) # \AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ______________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3369 reaction('C2H3 + CH3COCH3 <=> CC5H9O-B', [9.450000e+02, 2.67, 6850.0]) # \AUTHOR: !\REF: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT: # Reaction 3370 reaction('CC5H9-B + HO2 <=> B2E3M1OJ + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3371 reaction('CC5H9-B + CH3O2 <=> B2E3M1OJ + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3372 reaction('CH2O + IC4H7-I1 <=> B2E3M1OJ', [8.800000e+03, 2.48, 6100.0]) # \AUTHOR: !\REF:J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ------------------------------------------------------------------------------ # \ENDSUBMECH: \B13DE2M # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \TC4H8CHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3373 reaction('TC4H8CHO <=> IC3H5CHO + CH3', [1.000000e+13, 0.0, 26290.0]) # \AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 # Reaction 3374 reaction('TC4H8CHO <=> IC4H8 + HCO', [8.520000e+12, 0.0, 20090.0]) # \AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 3375 reaction('TC4H8CHO + O2 <=> O2C4H8CHO', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 3376 reaction('O2C4H8CHO <=> O2HC4H8CO', [2.160000e+11, 0.0, 15360.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # Reaction 3377 reaction('IC4H8O2H-T + CO <=> O2HC4H8CO', [1.500000e+11, 0.0, 4809.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE # ------------------------------------------------------------------------------ # \ENDSUBMECH: \TC4H8CHO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \1. F_UNIMOLECULAR_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3378 reaction('C2H5 + C2H3CHO <=> PC4H8CHO-1', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3379 reaction('CH3 + AC3H5CHO <=> PC4H8CHO-2', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3380 reaction('C4H8-1 + HCO <=> PC4H8CHO-2', [1.000000e+11, 0.0, 6000.0]) # \AUTHOR: !\REF: # Reaction 3381 reaction('C3H6 + CH2CHO <=> PC4H8CHO-3', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3382 reaction('C2H4 + CH2CH2CHO <=> PC4H8CHO-4', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3383 reaction('C3H5-A + HCO <=> AC3H5CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 3384 reaction('PC4H9CHO + O2 <=> PC4H9CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3385 reaction('PC4H9CHO + O <=> PC4H9CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3386 reaction('PC4H9CHO + H <=> PC4H9CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3387 reaction('PC4H9CHO + OH <=> PC4H9CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3388 reaction('PC4H9CHO + HO2 <=> PC4H9CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3389 reaction('PC4H9CHO + CH3 <=> PC4H9CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3390 reaction('PC4H9CHO + CH3O2 <=> PC4H9CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 3391 reaction('PC4H9CHO + OH <=> PC4H8CHO-1 + H2O', [5.520000e+02, 3.12, -1176.0]) # \AUTHOR: !\REF: # Reaction 3392 reaction('PC4H9CHO + OH <=> PC4H8CHO-2 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 3393 reaction('PC4H9CHO + OH <=> PC4H8CHO-3 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 3394 reaction('PC4H9CHO + OH <=> PC4H8CHO-4 + H2O', [5.280000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF: # Reaction 3395 reaction('PC4H9CHO + HO2 <=> PC4H8CHO-1 + H2O2', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF: # Reaction 3396 reaction('PC4H9CHO + HO2 <=> PC4H8CHO-2 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3397 reaction('PC4H9CHO + HO2 <=> PC4H8CHO-3 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3398 reaction('PC4H9CHO + HO2 <=> PC4H8CHO-4 + H2O2', [2.379000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: # Reaction 3399 reaction('PC4H9CHO + CH3O2 <=> PC4H8CHO-1 + CH3O2H', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF: # Reaction 3400 reaction('PC4H9CHO + CH3O2 <=> PC4H8CHO-2 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3401 reaction('PC4H9CHO + CH3O2 <=> PC4H8CHO-3 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 3402 reaction('PC4H9CHO + CH3O2 <=> PC4H8CHO-4 + CH3O2H', [2.379000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \3. R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 3403 reaction('PC4H9CO <=> NC3H7 + CH2CO', [1.000000e+11, 0.0, 9600.0]) # \AUTHOR: !\REF: # Reaction 3404 reaction('PC4H9CO <=> PC4H9 + CO', [5.780000e+14, 0.0, 16843.5]) # \AUTHOR: !\REF: J. M. SIMMIE, J. PHYS. CHEM. A, 116, 2012, 4528-4538 # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3405 reaction('PC4H8CHO-1 + O2 <=> PC4H8CHO-1O2', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED BY # Reaction 3406 reaction('PC4H8CHO-2 + O2 <=> PC4H8CHO-2O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3407 reaction('PC4H8CHO-3 + O2 <=> PC4H8CHO-3O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3408 reaction('PC4H8CHO-4 + O2 <=> PC4H8CHO-4O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3409 reaction('PC4H8CHO-1O2 <=> C4H7CHO-2 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3410 reaction('PC4H8CHO-2O2 <=> C4H7CHO-2 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3411 reaction('PC4H8CHO-2O2 <=> C4H7CHO-3 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3412 reaction('PC4H8CHO-3O2 <=> C4H7CHO-3 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3413 reaction('PC4H8CHO-3O2 <=> C4H7CHO-4 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3414 reaction('PC4H8CHO-4O2 <=> C4H7CHO-4 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # ______________________________________________________________________________ # \REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA # ______________________________________________________________________________ # Reaction 3415 reaction('C4H7CHO-2 + OH => C4H71-1 + CO + H2O', [1.700000e+12, 0.0, -619.0]) # \AUTHOR: !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265C286 # Reaction 3416 reaction('C4H7CHO-3 + OH => C4H72-2 + CO + H2O', [1.700000e+12, 0.0, -619.0]) # \AUTHOR: !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265C286 # Reaction 3417 reaction('C4H7CHO-3 + OH => C4H6 + HCO + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # Reaction 3418 reaction('C4H7CHO-4 + OH => C4H71-4 + CO + H2O', [1.700000e+12, 0.0, -619.0]) # \AUTHOR: !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265C286 # Reaction 3419 reaction('C4H7CHO-4 + OH => C4H6 + HCO + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1 # ------------------------------------------------------------------------------ # Reaction 3420 reaction('C3H5O + C2H4 <=> C5H9O12-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3421 reaction('CH2CH2CHO + C2H4 <=> C5H9O13-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3422 reaction('CH2O + C4H71-4 <=> C5H9O14-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3423 reaction('C2H3CHO + C2H5 <=> C5H9O23-1', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3424 reaction('CH3CHCHO + C2H4 <=> C5H9O23-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 3425 reaction('CH3CHO + C3H5-A <=> C5H9O24-1', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C5H9O12-5\C5H9O13-5\C5H9O14-5\C5H9O23-1\C5H9O23-5\C5H9O24-1 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \NC3H7COCH3\C2H5COC2H5 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 3426 reaction('CH3CO + NC3H7 <=> NC3H7COCH3', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3427 reaction('NC3H7COCH3 + OH <=> NC3H7COCH2 + H2O', [3.990000e+02, 3.08, 944.0]) # \AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 # Reaction 3428 reaction('NC3H7COCH3 + HO2 <=> NC3H7COCH2 + H2O2', [4.140000e-02, 4.07, 16253.3]) # \AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 # Reaction 3429 reaction('NC3H7COCH3 + OH <=> CH3CH2CHCOCH3 + H2O', [2.360000e+02, 3.15, 3050.4]) # \AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 # Reaction 3430 reaction('NC3H7COCH3 + HO2 <=> CH3CH2CHCOCH3 + H2O2', [3.560000e-01, 3.69, 13099.6]) # \AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 # Reaction 3431 reaction('NC3H7COCH3 + OH <=> CH3CHCH2COCH3 + H2O', [4.140000e+02, 3.0, 2440.0]) # \AUTHOR: !\REF: ESTIMATED BY # Reaction 3432 reaction('NC3H7COCH3 + HO2 <=> CH3CHCH2COCH3 + H2O2', [1.150000e-03, 4.43, 11364.8]) # \AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 # Reaction 3433 reaction('NC3H7COCH3 + OH <=> CH2CH2CH2COCH3 + H2O', [2.732000e+07, 1.813, 868.4]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 # Reaction 3434 reaction('NC3H7COCH3 + HO2 <=> CH2CH2CH2COCH3 + H2O2', [4.440000e-01, 3.88, 15814.1]) # \AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 # Reaction 3435 reaction('C2H5COC2H5 + OH <=> CH2CH2COC2H5 + H2O', [2.700000e+00, 3.81, 2899.3]) # \AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 # Reaction 3436 reaction('C2H5COC2H5 + HO2 <=> CH2CH2COC2H5 + H2O2', [6.180000e-05, 4.91, 14081.3]) # \AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 # Reaction 3437 reaction('C2H5COC2H5 + OH <=> CH3CHCOC2H5 + H2O', [2.360000e+02, 3.15, 3050.4]) # \AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 # Reaction 3438 reaction('C2H5COC2H5 + HO2 <=> CH3CHCOC2H5 + H2O2', [8.420000e-02, 3.93, 13389.8]) # \AUTHOR: !\REF: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3439 reaction('NC3H7 + CH2CO <=> NC3H7COCH2', [3.630000e+03, 2.43, 8960.0]) # \AUTHOR: !\REF: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE + METHYL = ACETONYL RADICAL # Reaction 3440 reaction('C2H3COCH3 + CH3 <=> CH3CH2CHCOCH3', [1.760000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # Reaction 3441 reaction('C3H6 + CH3CO <=> CH3CHCH2COCH3', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # Reaction 3442 reaction('C2H4 + CH3COCH2 <=> CH2CH2CH2COCH3', [1.320000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # Reaction 3443 reaction('C2H4 + C2H5CO <=> CH2CH2COC2H5', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 # Reaction 3444 reaction('CH3CHCO + C2H5 <=> CH3CHCOC2H5', [3.630000e+03, 2.43, 8960.0]) # \AUTHOR: !\REF: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE + METHYL = ACETONYL RADICAL # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3445 reaction('CH3CH2CHCOCH3 + O2 <=> NC52ONEO2-3', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED BY # Reaction 3446 reaction('CH3CHCH2COCH3 + O2 <=> NC52ONEO2-4', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3447 reaction('CH2CH2CH2COCH3 + O2 <=> NC52ONEO2-5', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3448 reaction('CH2CH2COC2H5 + O2 <=> NC53ONEO2-1', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3449 reaction('CH3CHCOC2H5 + O2 <=> NC53ONEO2-2', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED BY # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3450 reaction('NC52ONEO2-3 <=> NC52ONE-3 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3451 reaction('NC52ONEO2-4 <=> NC52ONE-3 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3452 reaction('NC52ONEO2-4 <=> NC52ONE-4 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3453 reaction('NC52ONEO2-5 <=> NC52ONE-4 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3454 reaction('NC53ONEO2-1 <=> NC53ONE-1 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3455 reaction('NC53ONEO2-2 <=> NC53ONE-1 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # ______________________________________________________________________________ # \REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA # ______________________________________________________________________________ # Reaction 3456 reaction('NC52ONE-3 + OH => CH2CO + C3H5-S + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: ANALOGY TO C3H6+OH<=>C3H5-A+H2O # Reaction 3457 reaction('NC52ONE-4 + OH => CH2CO + C3H5-A + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # Reaction 3458 reaction('NC53ONE-1 + OH => CH3CHCO + C2H3 + H2O', [2.360000e+02, 3.15, 3050.4]) # \AUTHOR: !\REF: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC3H7COCH3\C2H5COC2H5 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \NC5H11OH # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 3459 reaction('NC5H11OH + OH <=> C5H10OH15 + H2O', [5.280000e+09, 0.97, 1590.0]) # Reaction 3460 reaction('NC5H11OH + HO2 <=> C5H10OH15 + H2O2', [2.040000e+01, 3.59, 17160.0]) # Reaction 3461 reaction('NC5H11OH + OH <=> C5H10OH14 + H2O', [4.670000e+07, 1.61, -35.0]) # Reaction 3462 reaction('NC5H11OH + HO2 <=> C5H10OH14 + H2O2', [6.320000e+01, 3.37, 13720.0]) # Reaction 3463 reaction('NC5H11OH + OH <=> C5H10OH13 + H2O', [1.141000e+03, 2.87, -2926.0]) # Reaction 3464 reaction('NC5H11OH + HO2 <=> C5H10OH13 + H2O2', [2.760000e-04, 4.76, 11850.0]) # Reaction 3465 reaction('NC5H11OH + OH <=> C5H10OH12 + H2O', [1.540000e+00, 3.7, -3736.0]) # Reaction 3466 reaction('NC5H11OH + HO2 <=> C5H10OH12 + H2O2', [7.510000e-03, 4.52, 14710.0]) # Reaction 3467 reaction('NC5H11OH + OH <=> C5H10OH11 + H2O', [3.610000e+03, 2.89, -2291.0]) # Reaction 3468 reaction('NC5H11OH + HO2 <=> C5H10OH11 + H2O2', [3.500000e-05, 5.26, 8268.0]) # Reaction 3469 reaction('NC5H11OH + OH <=> C5H11O-1 + H2O', [5.880000e+02, 2.82, -585.0]) # Reaction 3470 reaction('NC5H11OH + HO2 <=> C5H11O-1 + H2O2', [6.470000e-07, 5.3, 10530.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ______________________________________________________________________________ # Reaction 3471 reaction('C5H10OH15 => C2H4 + C2H4 + CH2OH', [5.168000e+13, 0.103, 29083.8]) # Reaction 3472 reaction('C3H6 + PC2H4OH <=> C5H10OH14', [8.800000e+03, 2.48, 6130.0]) # Reaction 3473 reaction('C4H71-4OH + CH3 <=> C5H10OH13', [1.760000e+04, 2.48, 6130.0]) # Reaction 3474 reaction('C4H8-1 + CH2OH <=> C5H10OH13', [8.800000e+03, 2.48, 6130.0]) # Reaction 3475 reaction('C3H5OH + C2H5 <=> C5H10OH12', [8.800000e+03, 2.48, 6130.0]) # Reaction 3476 reaction('C2H3OH + NC3H7 <=> C5H10OH11', [8.800000e+03, 2.48, 6130.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \R+O2=RO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3477 reaction('C5H10OH11 + O2 <=> C5H10OH-1O2', [5.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATED BY # Reaction 3478 reaction('C5H10OH12 + O2 <=> C5H10OH-2O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3479 reaction('C5H10OH13 + O2 <=> C5H10OH-3O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3480 reaction('C5H10OH14 + O2 <=> C5H10OH-4O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # Reaction 3481 reaction('C5H10OH15 + O2 <=> C5H10OH-5O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 # ______________________________________________________________________________ # \REACTIONCLASS: \RO2=E+HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 3482 reaction('C5H10OH-1O2 <=> C5H9OH1-1 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3483 reaction('C5H10OH-2O2 <=> C5H9OH1-1 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3484 reaction('C5H10OH-2O2 <=> C5H9OH1-2 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3485 reaction('C5H10OH-3O2 <=> C5H9OH1-2 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3486 reaction('C5H10OH-3O2 <=> C5H9OH1-3 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3487 reaction('C5H10OH-4O2 <=> C5H9OH1-3 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3488 reaction('C5H10OH-4O2 <=> C5H9OH1-4 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # Reaction 3489 reaction('C5H10OH-5O2 <=> C5H9OH1-4 + HO2', [2.885000e+09, 0.93, 29800.0]) # \AUTHOR: !\REF: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 # ______________________________________________________________________________ # \REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA # ______________________________________________________________________________ # Reaction 3490 reaction('C5H9OH1-1 + OH => C4H7CHO-2 + H + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # Reaction 3491 reaction('C5H9OH1-2 + OH => C4H7CHO-2 + H + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # Reaction 3492 reaction('C5H9OH1-2 + OH => C5H81-3 + OH + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # Reaction 3493 reaction('C5H9OH1-3 + OH => C5H81-3 + OH + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # Reaction 3494 reaction('C5H9OH1-4 + OH => C4H6 + CH2OH + H2O', [1.010000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549C2556 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC5H11OH # ------------------------------------------------------------------------------ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C5 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C6 # \MODSUBMECHS: \NC6H14 \C6H12-1 \C6H12-2 \C6H12-3 \NC5H11CHO \C6H10-15 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \NC6H14 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \1. F_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF:CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) # ______________________________________________________________________________ # Reaction 3495 pdep_arrhenius('NC6H14 <=> CH3 + C5H11-1', [(0.01, 'atm'), 1.920000e+94, -23.05, 124349.0], [(0.1, 'atm'), 7.100000e+83, -19.75, 121206.0], [(1.0, 'atm'), 3.980000e+68, -15.14, 114401.0], [(2.0, 'atm'), 2.520000e+63, -13.59, 111809.0], [(5.0, 'atm'), 2.510000e+56, -11.52, 108177.0], [(10.0, 'atm'), 1.450000e+51, -9.98, 105372.0], [(20.0, 'atm'), 1.300000e+46, -8.5, 102608.0], [(50.0, 'atm'), 8.780000e+39, -6.7, 99154.0]) # \AUTHOR: !\REF: # Reaction 3496 pdep_arrhenius('NC6H14 <=> C2H5 + PC4H9', [(0.01, 'atm'), 3.840000e+96, -23.49, 123675.0], [(0.1, 'atm'), 3.950000e+85, -20.04, 120116.0], [(1.0, 'atm'), 1.160000e+70, -15.35, 113057.0], [(2.0, 'atm'), 6.940000e+64, -13.8, 110428.0], [(5.0, 'atm'), 7.030000e+57, -11.74, 106773.0], [(10.0, 'atm'), 4.380000e+52, -10.21, 103971.0], [(20.0, 'atm'), 4.450000e+47, -8.74, 101224.0], [(50.0, 'atm'), 3.730000e+41, -6.97, 97811.0]) # \AUTHOR: !\REF: # Reaction 3497 pdep_arrhenius('NC6H14 <=> NC3H7 + NC3H7', [(0.01, 'atm'), 8.730000e+97, -23.89, 124152.0], [(0.1, 'atm'), 1.930000e+87, -20.53, 120839.0], [(1.0, 'atm'), 8.220000e+71, -15.89, 113924.0], [(2.0, 'atm'), 5.070000e+66, -14.34, 111315.0], [(5.0, 'atm'), 5.060000e+59, -12.27, 107672.0], [(10.0, 'atm'), 3.000000e+54, -10.74, 104866.0], [(20.0, 'atm'), 2.820000e+49, -9.26, 102108.0], [(50.0, 'atm'), 2.070000e+43, -7.47, 98669.0]) # \AUTHOR: !\REF: # Reaction 3498 pdep_arrhenius('NC6H14 <=> C6H13-1 + H', [(0.01, 'atm'), 1.140000e+82, -20.07, 128443.0], [(0.1, 'atm'), 4.840000e+78, -18.72, 130156.0], [(1.0, 'atm'), 1.570000e+68, -15.39, 127126.0], [(2.0, 'atm'), 5.740000e+63, -14.04, 125268.0], [(5.0, 'atm'), 1.750000e+57, -12.08, 122267.0], [(10.0, 'atm'), 9.880000e+51, -10.51, 119684.0], [(20.0, 'atm'), 4.440000e+46, -8.93, 116936.0], [(50.0, 'atm'), 5.140000e+39, -6.89, 113232.0]) # \AUTHOR: !\REF: # Reaction 3499 pdep_arrhenius('NC6H14 <=> C6H13-2 + H', [(0.01, 'atm'), 7.120000e+85, -21.09, 127902.0], [(0.1, 'atm'), 2.570000e+80, -19.16, 128267.0], [(1.0, 'atm'), 2.050000e+68, -15.39, 124032.0], [(2.0, 'atm'), 3.710000e+63, -13.95, 121912.0], [(5.0, 'atm'), 6.390000e+56, -11.93, 118663.0], [(10.0, 'atm'), 3.070000e+51, -10.35, 115970.0], [(20.0, 'atm'), 1.460000e+46, -8.78, 113177.0], [(50.0, 'atm'), 2.410000e+39, -6.79, 109502.0]) # \AUTHOR: !\REF: # Reaction 3500 pdep_arrhenius('NC6H14 <=> C6H13-3 + H', [(0.01, 'atm'), 7.120000e+85, -21.09, 127902.0], [(0.1, 'atm'), 2.570000e+80, -19.16, 128267.0], [(1.0, 'atm'), 2.050000e+68, -15.39, 124032.0], [(2.0, 'atm'), 3.710000e+63, -13.95, 121912.0], [(5.0, 'atm'), 6.390000e+56, -11.93, 118663.0], [(10.0, 'atm'), 3.070000e+51, -10.35, 115970.0], [(20.0, 'atm'), 1.460000e+46, -8.78, 113177.0], [(50.0, 'atm'), 2.410000e+39, -6.79, 109502.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA !REF:ANOLOGY TO NC5H12 # ______________________________________________________________________________ # Reaction 3501 reaction('NC6H14 + H <=> C6H13-1 + H2', [3.490000e+05, 2.7, 6450.0]) # \AUTHOR: !\REF: # Reaction 3502 reaction('NC6H14 + H <=> C6H13-2 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 3503 reaction('NC6H14 + H <=> C6H13-3 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 3504 reaction('NC6H14 + O <=> C6H13-1 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF: # Reaction 3505 reaction('NC6H14 + O <=> C6H13-2 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: # Reaction 3506 reaction('NC6H14 + O <=> C6H13-3 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: # Reaction 3507 reaction('NC6H14 + OH <=> C6H13-1 + H2O', [2.731000e+07, 1.813, 818.1]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 3508 reaction('NC6H14 + OH <=> C6H13-2 + H2O', [1.410000e+10, 0.935, 475.5]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 3509 reaction('NC6H14 + OH <=> C6H13-3 + H2O', [1.144000e+07, 1.811, -956.6]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 3510 reaction('NC6H14 + O2 <=> C6H13-1 + HO2', [4.200000e+13, 0.0, 52800.0]) # \AUTHOR: !\REF: # Reaction 3511 reaction('NC6H14 + O2 <=> C6H13-2 + HO2', [2.800000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 3512 reaction('NC6H14 + O2 <=> C6H13-3 + HO2', [2.800000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 3513 reaction('NC6H14 + HO2 <=> C6H13-1 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 3514 reaction('NC6H14 + HO2 <=> C6H13-2 + H2O2', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 3515 reaction('NC6H14 + HO2 <=> C6H13-3 + H2O2', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 3516 reaction('NC6H14 + CH3 <=> C6H13-1 + CH4', [9.040000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 3517 reaction('NC6H14 + CH3 <=> C6H13-2 + CH4', [1.680000e+05, 2.1, 7574.0]) # \AUTHOR: !\REF: # Reaction 3518 reaction('NC6H14 + CH3 <=> C6H13-3 + CH4', [1.680000e+05, 2.1, 7574.0]) # \AUTHOR: !\REF: # Reaction 3519 reaction('NC6H14 + CH3O <=> C6H13-1 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF: # Reaction 3520 reaction('NC6H14 + CH3O <=> C6H13-2 + CH3OH', [2.200000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 3521 reaction('NC6H14 + CH3O <=> C6H13-3 + CH3OH', [2.200000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 3522 reaction('NC6H14 + CH3O2 <=> C6H13-1 + CH3O2H', [1.440000e+01, 3.7, 16800.0]) # \AUTHOR: !\REF: # Reaction 3523 reaction('NC6H14 + CH3O2 <=> C6H13-2 + CH3O2H', [1.050000e+02, 3.49, 13400.0]) # \AUTHOR: !\REF: # Reaction 3524 reaction('NC6H14 + CH3O2 <=> C6H13-3 + CH3O2H', [1.050000e+02, 3.49, 13400.0]) # \AUTHOR: !\REF: # Reaction 3525 reaction('NC6H14 + O2CHO <=> C6H13-1 + HO2CHO', [1.440000e+01, 3.7, 16800.0]) # \AUTHOR: !\REF: # Reaction 3526 reaction('NC6H14 + O2CHO <=> C6H13-2 + HO2CHO', [1.050000e+02, 3.49, 13400.0]) # \AUTHOR: !\REF: # Reaction 3527 reaction('NC6H14 + O2CHO <=> C6H13-3 + HO2CHO', [1.050000e+02, 3.49, 13400.0]) # \AUTHOR: !\REF: # Reaction 3528 reaction('NC6H14 + C2H3 <=> C6H13-1 + C2H4', [1.000000e+12, 0.0, 18000.0]) # \AUTHOR: !\REF: # Reaction 3529 reaction('NC6H14 + C2H3 <=> C6H13-2 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: # Reaction 3530 reaction('NC6H14 + C2H3 <=> C6H13-3 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: # Reaction 3531 reaction('NC6H14 + C2H5 <=> C6H13-1 + C2H6', [1.000000e+11, 0.0, 13400.0]) # \AUTHOR: !\REF: # Reaction 3532 reaction('NC6H14 + C2H5 <=> C6H13-2 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 3533 reaction('NC6H14 + C2H5 <=> C6H13-3 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \3. R_DECOMPOSITION \A \N \EA !REF:W. Tsang, J. A. Walker, and J. A. Manion, Proc. Combust. Inst., 31, (2007) 141-148. # ______________________________________________________________________________ # Reaction 3534 reaction('C6H13-1 <=> C2H4 + PC4H9', [1.023000e+12, 0.3, 27276.3]) # \AUTHOR: !\REF: # Reaction 3535 reaction('C6H13-2 <=> C3H6 + NC3H7', [4.467000e+11, 0.57, 28047.3]) # \AUTHOR: !\REF: # Reaction 3536 reaction('C6H13-3 <=> C2H5 + C4H8-1', [3.548000e+12, 0.29, 28299.7]) # \AUTHOR: !\REF: # Reaction 3537 reaction('C6H13-3 <=> CH3 + C5H10-1', [8.128000e+10, 0.78, 29651.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \4. R+O2=E+HO2 \A \N \EA !REF:J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 # ______________________________________________________________________________ # Reaction 3538 reaction('C6H13-1 + O2 <=> C6H12-1 + HO2', [8.370000e-01, 3.6, 11960.0]) # \AUTHOR: !\REF: # Reaction 3539 reaction('C6H13-2 + O2 <=> C6H12-1 + HO2', [5.350000e-01, 3.7, 9322.0]) # \AUTHOR: !\REF: # Reaction 3540 reaction('C6H13-2 + O2 <=> C6H12-2 + HO2', [1.070000e+00, 3.7, 9322.0]) # \AUTHOR: !\REF: # Reaction 3541 reaction('C6H13-3 + O2 <=> C6H12-2 + HO2', [1.070000e+00, 3.7, 9322.0]) # \AUTHOR: !\REF: # Reaction 3542 reaction('C6H13-3 + O2 <=> C6H12-3 + HO2', [1.070000e+00, 3.7, 9322.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \5. R_ISOMERIZATION \A \N \EA !REF:W. Tsang, J. A. Walker, and J. A. Manion, Proc. Combust. Inst., 31, (2007) 141-148. # ______________________________________________________________________________ # Reaction 3543 reaction('C6H13-2 <=> C6H13-3', [2.750000e+10, 0.7, 41872.3]) # \AUTHOR: !\REF: # Reaction 3544 reaction('C6H13-1 <=> C6H13-2', [1.820000e+02, 2.55, 10961.4]) # \AUTHOR: !\REF: # Reaction 3545 reaction('C6H13-1 <=> C6H13-3', [6.918000e+00, 3.2, 16559.3]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # ______________________________________________________________________________ # \REACTIONCLASS: \10. R+O2=RO2 \A \N \EA !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # ______________________________________________________________________________ # Reaction 3546 reaction('C6H13-1 + O2 <=> C6H13O2-1', [6.863000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 3547 reaction('C6H13-2 + O2 <=> C6H13O2-2', [3.486000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3548 reaction('C6H13-3 + O2 <=> C6H13O2-3', [3.486000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \11. R+R'O2=RO+R'O \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3549 reaction('C6H13-1 + HO2 <=> C6H13O-1 + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3550 reaction('C6H13-2 + HO2 <=> C6H13O-2 + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3551 reaction('C6H13-3 + HO2 <=> C6H13O-3 + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3552 reaction('C6H13-1 + CH3O2 <=> C6H13O-1 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3553 reaction('C6H13-2 + CH3O2 <=> C6H13O-2 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3554 reaction('C6H13-3 + CH3O2 <=> C6H13O-3 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3555 reaction('C6H13-1 + C6H13O2-1 <=> C6H13O-1 + C6H13O-1', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3556 reaction('C6H13-1 + C6H13O2-2 <=> C6H13O-1 + C6H13O-2', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3557 reaction('C6H13-1 + C6H13O2-3 <=> C6H13O-1 + C6H13O-3', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3558 reaction('C6H13-2 + C6H13O2-1 <=> C6H13O-2 + C6H13O-1', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3559 reaction('C6H13-2 + C6H13O2-2 <=> C6H13O-2 + C6H13O-2', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3560 reaction('C6H13-2 + C6H13O2-3 <=> C6H13O-2 + C6H13O-3', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3561 reaction('C6H13-3 + C6H13O2-1 <=> C6H13O-3 + C6H13O-1', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3562 reaction('C6H13-3 + C6H13O2-2 <=> C6H13O-3 + C6H13O-2', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3563 reaction('C6H13-3 + C6H13O2-3 <=> C6H13O-3 + C6H13O-3', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \12. RO2=QOOH \A \N \EA !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # Reaction 3564 reaction('C6H13O2-1 <=> C6H12OOH1-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 3565 reaction('C6H13O2-1 <=> C6H12OOH1-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 3566 reaction('C6H13O2-1 <=> C6H12OOH1-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3567 reaction('C6H13O2-1 <=> C6H12OOH1-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 3568 reaction('C6H13O2-2 <=> C6H12OOH2-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 3569 reaction('C6H13O2-2 <=> C6H12OOH2-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3570 reaction('C6H13O2-2 <=> C6H12OOH2-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3571 reaction('C6H13O2-2 <=> C6H12OOH2-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3572 reaction('C6H13O2-2 <=> C6H12OOH2-6', [1.471000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 3573 reaction('C6H13O2-3 <=> C6H12OOH3-1', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 3574 reaction('C6H13O2-3 <=> C6H12OOH3-2', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3575 reaction('C6H13O2-3 <=> C6H12OOH3-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3576 reaction('C6H13O2-3 <=> C6H12OOH3-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3577 reaction('C6H13O2-3 <=> C6H12OOH3-6', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \12A.RO2=E+HO2 \A \N \EA !REF:BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # ______________________________________________________________________________ # Reaction 3578 reaction('C6H13O2-1 <=> C6H12-1 + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 3579 reaction('C6H13O2-2 <=> C6H12-1 + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 3580 reaction('C6H13O2-2 <=> C6H12-2 + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3581 reaction('C6H13O2-3 <=> C6H12-2 + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3582 reaction('C6H13O2-3 <=> C6H12-3 + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \13. RO2+HO2=ROOH+O2 \A \N \EA !REF:ANOLOGY TO NC5H12 # ______________________________________________________________________________ # Reaction 3583 reaction('C6H13OOH-1 + O2 <=> C6H13O2-1 + HO2', [3.750000e+13, -0.8, 33620.0]) # \AUTHOR: !\REF: # Reaction 3584 reaction('C6H13OOH-2 + O2 <=> C6H13O2-2 + HO2', [4.380000e+13, -0.8, 33640.0]) # \AUTHOR: !\REF: # Reaction 3585 reaction('C6H13OOH-3 + O2 <=> C6H13O2-3 + HO2', [4.380000e+13, -0.8, 33640.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \14. RO2+H2O2=ROOH+HO2 \A \N \EA !REF:ANOLOGY TO NC5H12 # ______________________________________________________________________________ # Reaction 3586 reaction('C6H13OOH-1 + HO2 <=> C6H13O2-1 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 3587 reaction('C6H13OOH-2 + HO2 <=> C6H13O2-2 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 3588 reaction('C6H13OOH-3 + HO2 <=> C6H13O2-3 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \14A. RO2+F=ROOH+R' \A \N \EA !REF:ANOLOGY TO NC5H12 # ______________________________________________________________________________ # Reaction 3589 reaction('C6H13O2-1 + NC6H14 <=> C6H13OOH-1 + C6H13-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 3590 reaction('C6H13O2-1 + NC6H14 <=> C6H13OOH-1 + C6H13-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3591 reaction('C6H13O2-1 + NC6H14 <=> C6H13OOH-1 + C6H13-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3592 reaction('C6H13O2-2 + NC6H14 <=> C6H13OOH-2 + C6H13-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 3593 reaction('C6H13O2-2 + NC6H14 <=> C6H13OOH-2 + C6H13-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3594 reaction('C6H13O2-2 + NC6H14 <=> C6H13OOH-2 + C6H13-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3595 reaction('C6H13O2-3 + NC6H14 <=> C6H13OOH-3 + C6H13-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 3596 reaction('C6H13O2-3 + NC6H14 <=> C6H13OOH-3 + C6H13-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3597 reaction('C6H13O2-3 + NC6H14 <=> C6H13OOH-3 + C6H13-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \15. RO2+CH3O2=RO+CH3O+O2 \A \N \EA !REF:ANOLOGY TO NC5H12 # ______________________________________________________________________________ # Reaction 3598 reaction('C6H13O2-1 + CH3O2 => C6H13O-1 + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3599 reaction('C6H13O2-2 + CH3O2 => C6H13O-2 + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3600 reaction('C6H13O2-3 + CH3O2 => C6H13O-3 + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \16. RO2+R'O2=RO+R'O+O2 \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3601 reaction('C6H13O2-1 + C6H13O2-1 => C6H13O-1 + C6H13O-1 + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3602 reaction('C6H13O2-1 + C6H13O2-2 => C6H13O-1 + C6H13O-2 + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3603 reaction('C6H13O2-1 + C6H13O2-3 => C6H13O-1 + C6H13O-3 + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3604 reaction('C6H13O2-2 + C6H13O2-2 => C6H13O-2 + C6H13O-2 + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3605 reaction('C6H13O2-2 + C6H13O2-3 => C6H13O-2 + C6H13O-3 + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 3606 reaction('C6H13O2-3 + C6H13O2-3 => C6H13O-3 + C6H13O-3 + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \17. ROOH=RO+OH \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3607 reaction('C6H13OOH-1 <=> C6H13O-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3608 reaction('C6H13OOH-2 <=> C6H13O-2 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3609 reaction('C6H13OOH-3 <=> C6H13O-3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \18. RO_DECOMPOSITION \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3610 reaction('CH2O + C5H11-1 <=> C6H13O-1', [6.250000e+10, 0.0, 11900.0]) # \AUTHOR: !\REF: # Reaction 3611 reaction('CH3CHO + PC4H9 <=> C6H13O-2', [7.500000e+10, 0.0, 11900.0]) # \AUTHOR: !\REF: # Reaction 3612 reaction('C2H5CHO + NC3H7 <=> C6H13O-3', [8.500000e+10, 0.0, 11900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \19. QOOH=CETH+OH \A \N \EA !REF:BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # Reaction 3613 reaction('C6H12OOH1-2 <=> C6H12O1-2 + OH', [1.775000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 3614 reaction('C6H12OOH1-3 <=> C6H12O1-3 + OH', [3.170000e+11, 0.0, 18292.0]) # \AUTHOR: !\REF: # Reaction 3615 reaction('C6H12OOH1-4 <=> C6H12O1-4 + OH', [2.770000e+10, 0.0, 11501.0]) # \AUTHOR: !\REF: # Reaction 3616 reaction('C6H12OOH1-5 <=> C6H12O1-5 + OH', [5.200000e+09, 0.0, 11137.0]) # \AUTHOR: !\REF: # Reaction 3617 reaction('C6H12OOH2-1 <=> C6H12O1-2 + OH', [1.775000e+12, 0.0, 15034.0]) # \AUTHOR: !\REF: # Reaction 3618 reaction('C6H12OOH2-3 <=> C6H12O2-3 + OH', [1.775000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3619 reaction('C6H12OOH2-4 <=> C6H12O2-4 + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 3620 reaction('C6H12OOH2-5 <=> C6H12O2-5 + OH', [2.770000e+10, 0.0, 11490.0]) # \AUTHOR: !\REF: # Reaction 3621 reaction('C6H12OOH2-6 <=> C6H12O1-5 + OH', [5.200000e+09, 0.0, 11908.0]) # \AUTHOR: !\REF: # Reaction 3622 reaction('C6H12OOH3-1 <=> C6H12O1-3 + OH', [3.170000e+11, 0.0, 19006.0]) # \AUTHOR: !\REF: # Reaction 3623 reaction('C6H12OOH3-2 <=> C6H12O2-3 + OH', [1.775000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3624 reaction('C6H12OOH3-4 <=> C6H12O3-4 + OH', [1.775000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3625 reaction('C6H12OOH3-5 <=> C6H12O2-4 + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 3626 reaction('C6H12OOH3-6 <=> C6H12O1-4 + OH', [2.770000e+10, 0.0, 11573.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \20. QOOH=E+HO2 \A \N \EA !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # Reaction 3627 reaction('C6H12OOH1-2 <=> C6H12-1 + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 3628 reaction('C6H12OOH2-1 <=> C6H12-1 + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 3629 reaction('C6H12OOH2-3 <=> C6H12-2 + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3630 reaction('C6H12OOH3-2 <=> C6H12-2 + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 3631 reaction('C6H12OOH3-4 <=> C6H12-3 + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \21. QOOH_DECOMPOSITION \A \N \EA !REF:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # Reaction 3632 reaction('C6H12OOH1-3 => CH2O + C5H10-1 + OH', [3.081000e+13, 0.0, 27346.5]) # \AUTHOR: !\REF: # Reaction 3633 reaction('C6H12OOH2-4 => CH3CHO + C4H8-1 + OH', [3.081000e+13, 0.0, 24888.0]) # \AUTHOR: !\REF: # Reaction 3634 reaction('C6H12OOH3-1 => NC3H7CHO + C2H4 + OH', [3.081000e+13, 0.0, 24608.4]) # \AUTHOR: !\REF: # Reaction 3635 reaction('C6H12OOH3-5 => C2H5CHO + C3H6 + OH', [3.081000e+13, 0.0, 25045.7]) # \AUTHOR: !\REF: # Reaction 3636 reaction('C6H12OOH1-4 <=> C2H4O2H + C4H8-1', [1.392000e+14, 0.0, 28052.7]) # \AUTHOR: !\REF: # Reaction 3637 reaction('C6H12OOH2-5 <=> C3H6OOH2-1 + C3H6', [1.392000e+14, 0.0, 28247.6]) # \AUTHOR: !\REF: # Reaction 3638 reaction('C6H12OOH3-6 <=> C4H8OOH2-1 + C2H4', [1.392000e+14, 0.0, 28123.8]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \22. QOOH+O2=O2QOOH \A \N \EA !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 # ______________________________________________________________________________ # Reaction 3639 reaction('C6H12OOH1-2 + O2 <=> C6H12OOH1-2O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3640 reaction('C6H12OOH1-3 + O2 <=> C6H12OOH1-3O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3641 reaction('C6H12OOH1-4 + O2 <=> C6H12OOH1-4O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3642 reaction('C6H12OOH1-5 + O2 <=> C6H12OOH1-5O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3643 reaction('C6H12OOH2-1 + O2 <=> C6H12OOH2-1O2', [3.430000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 3644 reaction('C6H12OOH2-3 + O2 <=> C6H12OOH2-3O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3645 reaction('C6H12OOH2-4 + O2 <=> C6H12OOH2-4O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3646 reaction('C6H12OOH2-5 + O2 <=> C6H12OOH2-5O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3647 reaction('C6H12OOH2-6 + O2 <=> C6H12OOH2-6O2', [3.430000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 3648 reaction('C6H12OOH3-1 + O2 <=> C6H12OOH3-1O2', [3.430000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 3649 reaction('C6H12OOH3-2 + O2 <=> C6H12OOH3-2O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3650 reaction('C6H12OOH3-4 + O2 <=> C6H12OOH3-4O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3651 reaction('C6H12OOH3-5 + O2 <=> C6H12OOH3-5O2', [1.740000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 3652 reaction('C6H12OOH3-6 + O2 <=> C6H12OOH3-6O2', [3.430000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23A. O2QOOH=EROOH+HO2 \A \N \EA !REF:ANALOGY TO RO2=E+HO2 # ______________________________________________________________________________ # Reaction 3653 reaction('C6H12OOH1-2O2 <=> C6H11-2D1OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3654 reaction('C6H12OOH1-3O2 <=> C6H11-2D1OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3655 reaction('C6H12OOH1-3O2 <=> C6H11-3D1OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3656 reaction('C6H12OOH1-4O2 <=> C6H11-3D1OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3657 reaction('C6H12OOH1-4O2 <=> C6H11-2D6OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3658 reaction('C6H12OOH1-5O2 <=> C6H11-2D6OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3659 reaction('C6H12OOH1-5O2 <=> C6H11-1D6OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 3660 reaction('C6H12OOH2-3O2 <=> C6H11-3D2OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3661 reaction('C6H12OOH2-4O2 <=> C6H11-3D2OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3662 reaction('C6H12OOH2-4O2 <=> C6H11-2D5OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3663 reaction('C6H12OOH2-5O2 <=> C6H11-2D5OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3664 reaction('C6H12OOH2-5O2 <=> C6H11-1D5OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 3665 reaction('C6H12OOH2-6O2 <=> C6H11-1D5OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 3666 reaction('C6H12OOH3-1O2 <=> C6H11-1D3OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 3667 reaction('C6H12OOH3-2O2 <=> C6H11-1D3OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 3668 reaction('C6H12OOH3-4O2 <=> C6H11-2D4OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3669 reaction('C6H12OOH3-5O2 <=> C6H11-2D4OOH + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 3670 reaction('C6H12OOH3-5O2 <=> C6H11-1D4OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 3671 reaction('C6H12OOH3-6O2 <=> C6H11-1D4OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23B. O2QOOH=HOOPOOH \A \N \EA !REF:BASED ON:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # Reaction 3672 reaction('C6H12OOH1-2O2 <=> C6H11Q12-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3673 reaction('C6H12OOH1-2O2 <=> C6H11Q12-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3674 reaction('C6H12OOH1-2O2 <=> C6H11Q12-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3675 reaction('C6H12OOH1-2O2 <=> C6H11Q12-6', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 3676 reaction('C6H12OOH1-3O2 <=> C6H11Q13-2', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3677 reaction('C6H12OOH1-3O2 <=> C6H11Q13-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3678 reaction('C6H12OOH1-3O2 <=> C6H11Q13-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3679 reaction('C6H12OOH1-3O2 <=> C6H11Q13-6', [6.166000e+05, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 3680 reaction('C6H12OOH1-4O2 <=> C6H11Q14-2', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3681 reaction('C6H12OOH1-4O2 <=> C6H11Q14-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3682 reaction('C6H12OOH1-4O2 <=> C6H11Q14-5', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3683 reaction('C6H12OOH1-4O2 <=> C6H11Q14-6', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 3684 reaction('C6H12OOH1-5O2 <=> C6H11Q15-2', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3685 reaction('C6H12OOH1-5O2 <=> C6H11Q15-3', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3686 reaction('C6H12OOH1-5O2 <=> C6H11Q15-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3687 reaction('C6H12OOH1-5O2 <=> C6H11Q15-6', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 3688 reaction('C6H12OOH2-1O2 <=> C6H11Q12-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 3689 reaction('C6H12OOH2-1O2 <=> C6H11Q12-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3690 reaction('C6H12OOH2-1O2 <=> C6H11Q12-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 3691 reaction('C6H12OOH2-3O2 <=> C6H11Q23-1', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 3692 reaction('C6H12OOH2-3O2 <=> C6H11Q23-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3693 reaction('C6H12OOH2-3O2 <=> C6H11Q23-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3694 reaction('C6H12OOH2-3O2 <=> C6H11Q23-6', [6.166000e+05, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 3695 reaction('C6H12OOH2-4O2 <=> C6H11Q24-1', [6.166000e+05, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 3696 reaction('C6H12OOH2-4O2 <=> C6H11Q24-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3697 reaction('C6H12OOH2-4O2 <=> C6H11Q24-5', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3698 reaction('C6H12OOH2-4O2 <=> C6H11Q24-6', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 3699 reaction('C6H12OOH2-5O2 <=> C6H11Q25-1', [1.470000e+05, 1.5, 19900.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3700 reaction('C6H12OOH2-5O2 <=> C6H11Q25-3', [7.033000e+10, 0.2, 18500.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3701 reaction('C6H12OOH2-5O2 <=> C6H11Q25-3', [1.716000e+09, 0.9, 29500.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3702 reaction('C6H12OOH2-5O2 <=> C6H11Q25-1', [2.110000e+11, 0.2, 34200.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3703 reaction('C6H12OOH2-6O2 <=> C6H11Q15-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3704 reaction('C6H12OOH2-6O2 <=> C6H11Q15-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 3705 reaction('C6H12OOH2-6O2 <=> C6H11Q15-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 3706 reaction('C6H12OOH3-1O2 <=> C6H11Q13-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 3707 reaction('C6H12OOH3-1O2 <=> C6H11Q13-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3708 reaction('C6H12OOH3-1O2 <=> C6H11Q13-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 3709 reaction('C6H12OOH3-2O2 <=> C6H11Q23-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 3710 reaction('C6H12OOH3-2O2 <=> C6H11Q23-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 3711 reaction('C6H12OOH3-2O2 <=> C6H11Q23-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3712 reaction('C6H12OOH3-2O2 <=> C6H11Q23-6', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 3713 reaction('C6H12OOH3-4O2 <=> C6H11Q34-1', [6.166000e+05, 1.5, 20000.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3714 reaction('C6H12OOH3-4O2 <=> C6H11Q34-2', [7.033000e+10, 0.2, 18500.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3715 reaction('C6H12OOH3-4O2 <=> C6H11Q34-2', [1.716000e+09, 0.9, 29500.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3716 reaction('C6H12OOH3-4O2 <=> C6H11Q34-1', [1.439000e+07, 1.4, 20800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 3717 reaction('C6H12OOH3-5O2 <=> C6H11Q24-6', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 3718 reaction('C6H12OOH3-5O2 <=> C6H11Q24-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 3719 reaction('C6H12OOH3-5O2 <=> C6H11Q24-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 3720 reaction('C6H12OOH3-5O2 <=> C6H11Q24-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 3721 reaction('C6H12OOH3-6O2 <=> C6H11Q14-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 3722 reaction('C6H12OOH3-6O2 <=> C6H11Q14-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 3723 reaction('C6H12OOH3-6O2 <=> C6H11Q14-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23. O2QOOH=KET+OH \A \N \EA !REF:BASED ON:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # Reaction 3724 reaction('C6H12OOH1-2O2 <=> C6KET12 + OH', [2.440000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF: # Reaction 3725 reaction('C6H12OOH1-3O2 <=> C6KET13 + OH', [1.100000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF: # Reaction 3726 reaction('C6H12OOH1-4O2 <=> C6KET14 + OH', [1.260000e+03, 2.2, 17400.0]) # \AUTHOR: !\REF: # Reaction 3727 reaction('C6H12OOH1-5O2 <=> C6KET15 + OH', [1.110000e+03, 1.8, 16600.0]) # \AUTHOR: !\REF: # Reaction 3728 reaction('C6H12OOH2-1O2 <=> C6KET21 + OH', [2.760000e+08, 1.2, 25700.0]) # \AUTHOR: !\REF: # Reaction 3729 reaction('C6H12OOH2-3O2 <=> C6KET23 + OH', [1.750000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # Reaction 3730 reaction('C6H12OOH2-4O2 <=> C6KET24 + OH', [1.750000e+02, 3.1, 17500.0]) # \AUTHOR: !\REF: # Reaction 3731 reaction('C6H12OOH2-5O2 <=> C6KET25 + OH', [2.540000e+02, 2.6, 16200.0]) # \AUTHOR: !\REF: # Reaction 3732 reaction('C6H12OOH2-6O2 <=> C6KET26 + OH', [2.000000e+03, 1.9, 14900.0]) # \AUTHOR: !\REF: # Reaction 3733 reaction('C6H12OOH3-1O2 <=> C6KET31 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF: # Reaction 3734 reaction('C6H12OOH3-2O2 <=> C6KET32 + OH', [1.750000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # Reaction 3735 reaction('C6H12OOH3-4O2 <=> C6KET34 + OH', [1.750000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # Reaction 3736 reaction('C6H12OOH3-5O2 <=> C6KET35 + OH', [1.750000e+02, 3.1, 17500.0]) # \AUTHOR: !\REF: # Reaction 3737 reaction('C6H12OOH3-6O2 <=> C6KET36 + OH', [3.770000e+02, 2.2, 15300.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23C. HOOPOOH_DECOMPOSITION \A \N \EA !REF:ANALOGY TO QOOH DECOMPOSITION # ______________________________________________________________________________ # Reaction 3738 reaction('C6H11Q12-3 => PC4H8CHO-1 + CH2O + 2 OH', [3.081000e+13, 0.0, 33871.4]) # \AUTHOR: !\REF: # Reaction 3739 reaction('C6H11Q12-4 => C4H8-1 + HO2CH2CHO + OH', [3.081000e+13, 0.0, 2316.3]) # \AUTHOR: !\REF: # Reaction 3740 reaction('C6H11Q12-5 <=> C3H51-2,3OOH + C3H6', [1.392000e+14, 0.0, 25866.6]) # \AUTHOR: !\REF: # Reaction 3741 reaction('C6H11Q13-5 => C3KET13 + C3H6 + OH', [3.081000e+13, 0.0, 24186.1]) # \AUTHOR: !\REF: # Reaction 3742 reaction('C6H11Q14-6 => NC4KET14 + C2H4 + OH', [3.081000e+13, 0.0, 24608.4]) # \AUTHOR: !\REF: # Reaction 3743 reaction('C6H11Q15-3 => C4H71-4OOH + CH3CHO + OH', [3.081000e+13, 0.0, 24638.9]) # \AUTHOR: !\REF: # Reaction 3744 reaction('C6H11Q15-3 => C5H91-4OOH + CH2O + OH', [3.081000e+13, 0.0, 27282.9]) # \AUTHOR: !\REF: # Reaction 3745 reaction('C6H11Q23-5 => C3KET12 + C3H6 + OH', [3.081000e+13, 0.0, 23942.2]) # \AUTHOR: !\REF: # Reaction 3746 reaction('C6H11Q24-6 => NC4KET13 + C2H4 + OH', [3.081000e+13, 0.0, 24608.4]) # \AUTHOR: !\REF: # Reaction 3747 reaction('C6H11Q34-1 => NC4KET12 + C2H4 + OH', [3.081000e+13, 0.0, 26362.9]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24. KET_DECOMPOSITION \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3748 reaction('C6KET12 <=> C6KET12O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3749 reaction('C6KET13 <=> C6KET13O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3750 reaction('C6KET14 <=> C6KET14O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3751 reaction('C6KET15 <=> C6KET15O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3752 reaction('C6KET21 <=> C6KET21O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 3753 reaction('C6KET23 <=> C6KET23O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3754 reaction('C6KET24 <=> C6KET24O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3755 reaction('C6KET25 <=> C6KET25O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3756 reaction('C6KET26 <=> C6KET26O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 3757 reaction('C6KET31 <=> C6KET31O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 3758 reaction('C6KET32 <=> C6KET32O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3759 reaction('C6KET34 <=> C6KET34O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3760 reaction('C6KET35 <=> C6KET35O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 3761 reaction('C6KET36 <=> C6KET36O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 3762 reaction('C6KET12O <=> PC4H9CHO + HCO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3763 reaction('C6KET13O <=> NC3H7CHO + CH2CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3764 reaction('C6KET14O <=> C2H5CHO + CH2CH2CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3765 reaction('C6KET15O <=> CH3CHO + C3H6CHO-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3766 reaction('C6KET21O <=> CH2O + PC4H9CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3767 reaction('C6KET23O <=> NC3H7CHO + CH3CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3768 reaction('C6KET24O <=> C2H5CHO + CH3COCH2', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3769 reaction('C6KET25O <=> CH3CHO + CH2CH2COCH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3770 reaction('C6KET26O <=> CH2O + CH2CH2CH2COCH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3771 reaction('C6KET31O <=> CH2O + NC3H7COCH2', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3772 reaction('C6KET32O <=> CH3CHO + NC3H7CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3773 reaction('C6KET34O <=> C2H5CHO + C2H5CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3774 reaction('C6KET35O <=> CH3CHO + C2H5COCH2', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3775 reaction('C6KET36O <=> CH2O + CH2CH2COC2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24A. HOOPOOH=EROOH+HO2 \A \N \EA !REF:ANALOGY TO QOOH=E+HO2 # ______________________________________________________________________________ # Reaction 3776 reaction('C6H11Q12-3 <=> C6H11-2D1OOH + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3777 reaction('C6H11Q13-2 <=> C6H11-1D3OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 3778 reaction('C6H11Q13-2 <=> C6H11-2D1OOH + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3779 reaction('C6H11Q13-4 <=> C6H11-3D1OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 3780 reaction('C6H11Q14-2 <=> C6H11-1D4OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 3781 reaction('C6H11Q14-3 <=> C6H11-3D1OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 3782 reaction('C6H11Q14-5 <=> C6H11-2D6OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 3783 reaction('C6H11Q15-2 <=> C6H11-1D5OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 3784 reaction('C6H11Q15-4 <=> C6H11-2D6OOH + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3785 reaction('C6H11Q15-6 <=> C6H11-1D6OOH + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 3786 reaction('C6H11Q23-1 <=> C6H11-1D3OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 3787 reaction('C6H11Q23-4 <=> C6H11-3D2OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 3788 reaction('C6H11Q24-1 <=> C6H11-1D4OOH + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 3789 reaction('C6H11Q24-3 <=> C6H11-2D4OOH + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3790 reaction('C6H11Q24-3 <=> C6H11-3D2OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 3791 reaction('C6H11Q24-5 <=> C6H11-2D5OOH + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3792 reaction('C6H11Q25-1 <=> C6H11-1D5OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 3793 reaction('C6H11Q25-3 <=> C6H11-2D5OOH + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 3794 reaction('C6H11Q34-2 <=> C6H11-2D4OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24B. EROOH_DECOMPOSITION \A \N \EA !REF:ANALOGY TO QOOH=E+HO2 # ______________________________________________________________________________ # Reaction 3795 reaction('C6H11-1D3OOH => C2H3CHO + NC3H7 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3796 reaction('C6H11-1D4OOH => AC3H5CHO + C2H5 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3797 reaction('C6H11-1D4OOH => C3H5-A + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3798 reaction('C6H11-1D5OOH => C4H71-4 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3799 reaction('C6H11-1D6OOH => C5H91-5 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3800 reaction('C6H11-2D1OOH => C5H91-1 + CH2O + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3801 reaction('C6H11-2D4OOH => SC3H5CHO + C2H5 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3802 reaction('C6H11-2D4OOH => C3H5-S + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3803 reaction('C6H11-2D6OOH => C5H92-5 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3804 reaction('C6H11-3D1OOH => C5H91-3 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3805 reaction('C6H11-3D2OOH => CH3CHO + C4H71-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3806 reaction('C2H2 + NC3H7 <=> C5H91-1', [2.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24C. HOOPOOH=CETH-OOH+OH \A \N \EA !REF:ANALOGY TO QOOH=CETH+OH # ______________________________________________________________________________ # Reaction 3807 reaction('C6H11Q12-3 <=> C6H11O13-2OOH + OH', [3.170000e+11, 0.0, 18003.0]) # \AUTHOR: !\REF: # Reaction 3808 reaction('C6H11Q12-3 <=> C6H11O23-1OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3809 reaction('C6H11Q12-4 <=> C6H11O14-2OOH + OH', [2.770000e+10, 0.0, 11501.0]) # \AUTHOR: !\REF: # Reaction 3810 reaction('C6H11Q12-4 <=> C6H11O24-1OOH + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 3811 reaction('C6H11Q12-5 <=> C6H11O15-2OOH + OH', [5.200000e+09, 0.0, 11137.0]) # \AUTHOR: !\REF: # Reaction 3812 reaction('C6H11Q12-5 <=> C6H11O25-1OOH + OH', [2.770000e+10, 0.0, 11490.0]) # \AUTHOR: !\REF: # Reaction 3813 reaction('C6H11Q12-6 <=> C6H11O15-6OOH + OH', [5.200000e+09, 0.0, 11908.0]) # \AUTHOR: !\REF: # Reaction 3814 reaction('C6H11Q13-2 <=> C6H11O12-3OOH + OH', [1.780000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 3815 reaction('C6H11Q13-2 <=> C6H11O23-1OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3816 reaction('C6H11Q13-4 <=> C6H11O14-3OOH + OH', [2.770000e+10, 0.0, 11068.0]) # \AUTHOR: !\REF: # Reaction 3817 reaction('C6H11Q13-4 <=> C6H11O34-1OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3818 reaction('C6H11Q13-5 <=> C6H11O15-3OOH + OH', [5.200000e+09, 0.0, 11137.0]) # \AUTHOR: !\REF: # Reaction 3819 reaction('C6H11Q13-5 <=> C6H11O24-6OOH + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 3820 reaction('C6H11Q13-6 <=> C6H11O14-6OOH + OH', [2.770000e+10, 0.0, 11573.0]) # \AUTHOR: !\REF: # Reaction 3821 reaction('C6H11Q14-2 <=> C6H11O12-4OOH + OH', [1.780000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 3822 reaction('C6H11Q14-2 <=> C6H11O24-1OOH + OH', [3.170000e+11, 0.0, 16995.0]) # \AUTHOR: !\REF: # Reaction 3823 reaction('C6H11Q14-3 <=> C6H11O13-4OOH + OH', [3.170000e+11, 0.0, 18003.0]) # \AUTHOR: !\REF: # Reaction 3824 reaction('C6H11Q14-3 <=> C6H11O34-1OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3825 reaction('C6H11Q14-5 <=> C6H11O15-4OOH + OH', [5.200000e+09, 0.0, 10825.0]) # \AUTHOR: !\REF: # Reaction 3826 reaction('C6H11Q14-5 <=> C6H11O23-6OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3827 reaction('C6H11Q14-6 <=> C6H11O13-6OOH + OH', [3.170000e+11, 0.0, 19006.0]) # \AUTHOR: !\REF: # Reaction 3828 reaction('C6H11Q15-2 <=> C6H11O12-5OOH + OH', [1.780000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 3829 reaction('C6H11Q15-2 <=> C6H11O25-1OOH + OH', [2.770000e+10, 0.0, 11056.0]) # \AUTHOR: !\REF: # Reaction 3830 reaction('C6H11Q15-3 <=> C6H11O13-5OOH + OH', [3.170000e+11, 0.0, 18292.0]) # \AUTHOR: !\REF: # Reaction 3831 reaction('C6H11Q15-3 <=> C6H11O24-6OOH + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 3832 reaction('C6H11Q15-4 <=> C6H11O14-5OOH + OH', [2.770000e+10, 0.0, 11068.0]) # \AUTHOR: !\REF: # Reaction 3833 reaction('C6H11Q15-4 <=> C6H11O23-6OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3834 reaction('C6H11Q15-6 <=> C6H11O12-6OOH + OH', [1.780000e+12, 0.0, 15034.0]) # \AUTHOR: !\REF: # Reaction 3835 reaction('C6H11Q23-1 <=> C6H11O12-3OOH + OH', [1.780000e+12, 0.0, 15034.0]) # \AUTHOR: !\REF: # Reaction 3836 reaction('C6H11Q23-1 <=> C6H11O13-2OOH + OH', [3.170000e+11, 0.0, 19044.0]) # \AUTHOR: !\REF: # Reaction 3837 reaction('C6H11Q23-4 <=> C6H11O24-3OOH + OH', [3.170000e+11, 0.0, 16995.0]) # \AUTHOR: !\REF: # Reaction 3838 reaction('C6H11Q23-4 <=> C6H11O34-2OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3839 reaction('C6H11Q23-5 <=> C6H11O25-3OOH + OH', [2.770000e+10, 0.0, 11490.0]) # \AUTHOR: !\REF: # Reaction 3840 reaction('C6H11Q23-5 <=> C6H11O24-5OOH + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 3841 reaction('C6H11Q23-6 <=> C6H11O15-4OOH + OH', [5.200000e+09, 0.0, 11908.0]) # \AUTHOR: !\REF: # Reaction 3842 reaction('C6H11Q23-6 <=> C6H11O14-5OOH + OH', [2.770000e+10, 0.0, 11573.0]) # \AUTHOR: !\REF: # Reaction 3843 reaction('C6H11Q24-1 <=> C6H11O12-4OOH + OH', [1.780000e+12, 0.0, 15034.0]) # \AUTHOR: !\REF: # Reaction 3844 reaction('C6H11Q24-1 <=> C6H11O14-2OOH + OH', [2.770000e+10, 0.0, 12630.0]) # \AUTHOR: !\REF: # Reaction 3845 reaction('C6H11Q24-3 <=> C6H11O23-4OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3846 reaction('C6H11Q24-3 <=> C6H11O34-2OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3847 reaction('C6H11Q24-5 <=> C6H11O25-3OOH + OH', [2.770000e+10, 0.0, 11056.0]) # \AUTHOR: !\REF: # Reaction 3848 reaction('C6H11Q24-5 <=> C6H11O23-5OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3849 reaction('C6H11Q24-6 <=> C6H11O15-3OOH + OH', [5.200000e+09, 0.0, 11908.0]) # \AUTHOR: !\REF: # Reaction 3850 reaction('C6H11Q24-6 <=> C6H11O13-5OOH + OH', [3.170000e+11, 0.0, 19006.0]) # \AUTHOR: !\REF: # Reaction 3851 reaction('C6H11Q25-1 <=> C6H11O12-5OOH + OH', [1.780000e+12, 0.0, 15034.0]) # \AUTHOR: !\REF: # Reaction 3852 reaction('C6H11Q25-1 <=> C6H11O15-2OOH + OH', [5.200000e+09, 0.0, 11949.0]) # \AUTHOR: !\REF: # Reaction 3853 reaction('C6H11Q25-3 <=> C6H11O23-5OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3854 reaction('C6H11Q25-3 <=> C6H11O24-5OOH + OH', [3.170000e+11, 0.0, 16995.0]) # \AUTHOR: !\REF: # Reaction 3855 reaction('C6H11Q34-1 <=> C6H11O13-4OOH + OH', [3.170000e+11, 0.0, 19006.0]) # \AUTHOR: !\REF: # Reaction 3856 reaction('C6H11Q34-1 <=> C6H11O14-3OOH + OH', [2.770000e+10, 0.0, 11573.0]) # \AUTHOR: !\REF: # Reaction 3857 reaction('C6H11Q34-2 <=> C6H11O23-4OOH + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 3858 reaction('C6H11Q34-2 <=> C6H11O24-3OOH + OH', [3.170000e+11, 0.0, 16995.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24D. CETH-OOH_DECOMPOSITION \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3859 reaction('C6H11O12-3OOH => CH2CHO + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3860 reaction('C6H11O12-4OOH => C3H5O + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3861 reaction('C6H11O12-5OOH => C4H7O12-4 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3862 reaction('C6H11O12-6OOH => C5H9O12-5 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3863 reaction('C6H11O13-2OOH => CH2CHO + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3864 reaction('C6H11O13-4OOH => CH2CH2CHO + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3865 reaction('C6H11O13-5OOH => C4H7O13-4 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3866 reaction('C6H11O13-6OOH => C5H9O13-5 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3867 reaction('C6H11O14-2OOH => CH2O + PC4H8CHO-2 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3868 reaction('C6H11O14-3OOH => CH2CH2CHO + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3869 reaction('C6H11O14-5OOH => C3H6CHO-1 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3870 reaction('C6H11O14-6OOH => C5H9O14-5 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3871 reaction('C6H11O15-2OOH => CH2O + PC4H8CHO-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3872 reaction('C6H11O15-3OOH => C3H6 + CH2CHO + CH2O + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3873 reaction('C6H11O15-4OOH => C3H6CHO-1 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3874 reaction('C6H11O15-6OOH => PC4H8CHO-4 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3875 reaction('C6H11O23-1OOH => CH2O + PC4H8CHO-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3876 reaction('C6H11O23-4OOH => CH3CHCHO + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3877 reaction('C6H11O23-5OOH => C4H7O23-1 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3878 reaction('C6H11O23-6OOH => C5H9O23-5 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3879 reaction('C6H11O24-1OOH => CH2O + PC4H8CHO-2 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3880 reaction('C6H11O24-3OOH => CH3CHCHO + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3881 reaction('C6H11O24-5OOH => C3H6CHO-2 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3882 reaction('C6H11O24-6OOH => C5H9O24-1 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3883 reaction('C6H11O25-1OOH => CH2O + PC4H8CHO-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3884 reaction('C6H11O25-3OOH => CH3CHO + C3H6CHO-2 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 3885 reaction('C6H11O34-1OOH => CH2O + C5H9O23-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 3886 reaction('C6H11O34-2OOH => CH3CHO + C3H6CHO-3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \25. CETH_DECOMPOSTION \A \N \EA !REF:ANOLOGY TO NC5H12 # ______________________________________________________________________________ # Reaction 3887 reaction('C6H12O1-2 + OH => CH2CO + PC4H9 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3888 reaction('C6H12O1-2 + OH => C2H3CHO + NC3H7 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3889 reaction('C6H12O1-3 + OH => C2H4 + NC3H7CO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3890 reaction('C6H12O1-3 + OH => HCO + C5H10-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3891 reaction('C6H12O1-4 + OH => C2H4 + C2H5COCH2 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3892 reaction('C6H12O1-4 + OH => CH2CHO + C4H8-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3893 reaction('C6H12O1-5 + OH => C2H4 + CH2CH2COCH3 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3894 reaction('C6H12O1-5 + OH => CH2CH2CHO + C3H6 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3895 reaction('C6H12O2-3 + OH => C2H3COCH3 + C2H5 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3896 reaction('C6H12O2-3 + OH => CH3CHCO + NC3H7 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3897 reaction('C6H12O2-4 + OH => C4H8-1 + CH3CO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3898 reaction('C6H12O2-4 + OH => C2H5CO + C3H6 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3899 reaction('C6H12O2-5 + OH => C3H6 + CH3COCH2 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3900 reaction('C6H12O3-4 + OH => C2H5 + C2H5CHCO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 3901 reaction('C6H12O1-2 + HO2 => CH2CO + PC4H9 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3902 reaction('C6H12O1-2 + HO2 => C2H3CHO + NC3H7 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3903 reaction('C6H12O1-3 + HO2 => C2H4 + NC3H7CO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3904 reaction('C6H12O1-3 + HO2 => HCO + C5H10-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3905 reaction('C6H12O1-4 + HO2 => C2H4 + C2H5COCH2 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3906 reaction('C6H12O1-4 + HO2 => CH2CHO + C4H8-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3907 reaction('C6H12O1-5 + HO2 => C2H4 + CH2CH2COCH3 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3908 reaction('C6H12O1-5 + HO2 => CH2CH2CHO + C3H6 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3909 reaction('C6H12O2-3 + HO2 => C2H3COCH3 + C2H5 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3910 reaction('C6H12O2-3 + HO2 => CH3CHCO + NC3H7 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3911 reaction('C6H12O2-4 + HO2 => C4H8-1 + CH3CO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3912 reaction('C6H12O2-4 + HO2 => C2H5CO + C3H6 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3913 reaction('C6H12O2-5 + HO2 => C3H6 + CH3COCH2 + H2O2', [1.000000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 3914 reaction('C6H12O3-4 + HO2 => C2H5 + C2H5CHCO + H2O2', [1.000000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \X1. KORCEK_MECH,ETC \A \N \EA !REF:M. Pelucchi, et al., Energy & fuels, 28 (2014), 7178-7193 # ______________________________________________________________________________ # Reaction 3915 reaction('C6KET13 => HOCHO + NC3H7COCH3', [1.700000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 3916 reaction('C6KET13 => CH3COOH + NC3H7CHO', [5.100000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 3917 reaction('C6KET24 => CH3COOH + C2H5COCH3', [1.700000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 3918 reaction('C6KET35 => C2H5COOH + CH3COCH3', [3.400000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 3919 reaction('CH3COOH <=> CH4 + CO2', [1.500000e+13, 0.0, 70000.0]) # \AUTHOR: !\REF: # Reaction 3920 reaction('CH3COOH <=> H2O + CH2CO', [1.400000e+12, 0.0, 65000.0]) # \AUTHOR: !\REF: # Reaction 3921 reaction('CH3COOH => CO + OH + CH3', [7.500000e+15, 0.0, 91600.0]) # \AUTHOR: !\REF: # Reaction 3922 reaction('CH3COOH => CH3 + CO2 + H', [2.500000e+14, 0.0, 88000.0]) # \AUTHOR: !\REF: # Reaction 3923 reaction('C2H5COOH => C2H6 + CO2', [1.500000e+13, 0.0, 70000.0]) # \AUTHOR: !\REF: # Reaction 3924 reaction('C2H5COOH => H2O + CH3CHCO', [1.400000e+12, 0.0, 65000.0]) # \AUTHOR: !\REF: # Reaction 3925 reaction('C2H5COOH => CO + OH + C2H5', [7.500000e+15, 0.0, 91600.0]) # \AUTHOR: !\REF: # Reaction 3926 reaction('C2H5COOH => CO2 + C2H5 + H', [2.500000e+14, 0.0, 88000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \X2. O2QOOH+R'=OQOOH+R'O,ETC \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 3927 reaction('C6H13O2-1 + CH3 <=> C6H13O-1 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3928 reaction('C6H13O2-2 + CH3 <=> C6H13O-2 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3929 reaction('C6H13O2-3 + CH3 <=> C6H13O-3 + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3930 reaction('C6H13O2-1 + C2H5 <=> C6H13O-1 + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3931 reaction('C6H13O2-2 + C2H5 <=> C6H13O-2 + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3932 reaction('C6H13O2-3 + C2H5 <=> C6H13O-3 + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3933 reaction('C6H12OOH1-2O2 + CH3 => CH3O + C6H12OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3934 reaction('C6H12OOH1-3O2 + CH3 => CH3O + C6H12OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3935 reaction('C6H12OOH1-4O2 + CH3 => CH3O + C6H12OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3936 reaction('C6H12OOH1-5O2 + CH3 => CH3O + C6H12OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3937 reaction('C6H12OOH2-1O2 + CH3 => CH3O + C6H12OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3938 reaction('C6H12OOH2-3O2 + CH3 => CH3O + C6H12OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3939 reaction('C6H12OOH2-4O2 + CH3 => CH3O + C6H12OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3940 reaction('C6H12OOH2-5O2 + CH3 => CH3O + C6H12OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3941 reaction('C6H12OOH2-6O2 + CH3 => CH3O + C6H12OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3942 reaction('C6H12OOH3-1O2 + CH3 => CH3O + C6H12OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3943 reaction('C6H12OOH3-2O2 + CH3 => CH3O + C6H12OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3944 reaction('C6H12OOH3-4O2 + CH3 => CH3O + C6H12OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3945 reaction('C6H12OOH3-5O2 + CH3 => CH3O + C6H12OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3946 reaction('C6H12OOH3-6O2 + CH3 => CH3O + C6H12OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3947 reaction('C6H12OOH1-2O => HO2CH2CHO + PC4H9', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3948 reaction('C6H12OOH1-3O => C3KET13 + NC3H7', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3949 reaction('C6H12OOH1-4O => NC4KET14 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3950 reaction('C6H12OOH1-5O => NC5KET15 + CH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3951 reaction('C6H12OOH2-1O => CH2O + PC4H9CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3952 reaction('C6H12OOH2-3O => C3KET12 + NC3H7', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3953 reaction('C6H12OOH2-4O => NC4KET13 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3954 reaction('C6H12OOH2-5O => NC5KET14 + CH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3955 reaction('C6H12OOH2-6O => CH2O + C5H10OOH2-5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3956 reaction('C6H12OOH3-1O => CH2O + C5H10OOH2-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3957 reaction('C6H12OOH3-2O => CH3 + NC5KET12', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3958 reaction('C6H12OOH3-4O => NC4KET12 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3959 reaction('C6H12OOH3-5O => CH3 + NC5KET13', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3960 reaction('C6H12OOH3-6O => CH2O + C5H10OOH3-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3961 reaction('C6H12OOH1-2O => CH2O2H + PC4H9CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3962 reaction('C6H12OOH1-3O => C2H4O2H + NC3H7CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3963 reaction('C6H12OOH1-4O => C3H6OOH1-3 + C2H5CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3964 reaction('C6H12OOH1-5O => C4H8OOH1-4 + CH3CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3965 reaction('C6H12OOH2-3O => CH3CHO + NC3H7CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3966 reaction('C6H12OOH2-4O => C3H6OOH2-1 + C2H5CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3967 reaction('C6H12OOH2-5O => C4H8OOH2-4 + CH3CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3968 reaction('C6H12OOH3-2O => CH3CHO + NC3H7CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3969 reaction('C6H12OOH3-4O => C2H5CHO + C2H5CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3970 reaction('C6H12OOH3-5O => C4H8OOH2-1 + CH3CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 3971 reaction('C6H12OOH1-2O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3972 reaction('C6H12OOH1-3O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3973 reaction('C6H12OOH1-4O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3974 reaction('C6H12OOH1-5O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3975 reaction('C6H12OOH2-1O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3976 reaction('C6H12OOH2-3O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3977 reaction('C6H12OOH2-4O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3978 reaction('C6H12OOH2-5O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3979 reaction('C6H12OOH2-6O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3980 reaction('C6H12OOH3-1O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3981 reaction('C6H12OOH3-2O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3982 reaction('C6H12OOH3-4O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3983 reaction('C6H12OOH3-5O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3984 reaction('C6H12OOH3-6O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3985 reaction('C6H12OOH1-2O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3986 reaction('C6H12OOH1-3O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3987 reaction('C6H12OOH1-4O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3988 reaction('C6H12OOH1-5O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3989 reaction('C6H12OOH2-1O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3990 reaction('C6H12OOH2-3O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3991 reaction('C6H12OOH2-4O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3992 reaction('C6H12OOH2-5O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3993 reaction('C6H12OOH2-6O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3994 reaction('C6H12OOH3-1O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3995 reaction('C6H12OOH3-2O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3996 reaction('C6H12OOH3-4O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3997 reaction('C6H12OOH3-5O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3998 reaction('C6H12OOH3-6O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 3999 reaction('C6H12OOH1-2O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4000 reaction('C6H12OOH1-3O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4001 reaction('C6H12OOH1-4O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4002 reaction('C6H12OOH1-5O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4003 reaction('C6H12OOH2-1O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4004 reaction('C6H12OOH2-3O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4005 reaction('C6H12OOH2-4O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4006 reaction('C6H12OOH2-5O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4007 reaction('C6H12OOH2-6O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4008 reaction('C6H12OOH3-1O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4009 reaction('C6H12OOH3-2O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4010 reaction('C6H12OOH3-4O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4011 reaction('C6H12OOH3-5O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4012 reaction('C6H12OOH3-6O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C6H14 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C6H12-1\C6H12-2\C6H12-3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \9. E_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. # ______________________________________________________________________________ # Reaction 4013 reaction('C6H12-1 <=> NC3H7 + C3H5-A', [3.170000e+21, -1.62, 75330.0]) # \AUTHOR: !\REF: # Reaction 4014 reaction('C6H12-2 <=> C2H5 + C4H71-3', [3.735000e+21, -1.74, 75710.0]) # \AUTHOR: !\REF: # Reaction 4015 reaction('C6H12-3 <=> CH3 + C5H91-3', [5.947000e+21, -1.85, 76790.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \6. E_H_ABSTRACTION \A \N \EA !REF:ANALOGY TO PENTENES # ______________________________________________________________________________ # Reaction 4016 reaction('C6H12-1 + H <=> C6H111-3 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 4017 reaction('C6H12-1 + H <=> C6H111-4 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4018 reaction('C6H12-1 + H <=> C6H111-5 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4019 reaction('C6H12-1 + H <=> C6H111-6 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 4020 reaction('C6H12-1 + O <=> C6H111-3 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 4021 reaction('C6H12-1 + O <=> C6H111-4 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 4022 reaction('C6H12-1 + O <=> C6H111-5 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 4023 reaction('C6H12-1 + O <=> C6H111-6 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 4024 reaction('C6H12-1 + OH <=> C6H111-3 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 4025 reaction('C6H12-1 + OH <=> C6H111-4 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 4026 reaction('C6H12-1 + OH <=> C6H111-5 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 4027 reaction('C6H12-1 + OH <=> C6H111-6 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 4028 reaction('C6H12-1 + O2 <=> C6H111-3 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 4029 reaction('C6H12-1 + O2 <=> C6H111-4 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 4030 reaction('C6H12-1 + O2 <=> C6H111-5 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 4031 reaction('C6H12-1 + O2 <=> C6H111-6 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 4032 reaction('C6H12-1 + HO2 <=> C6H111-3 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4033 reaction('C6H12-1 + HO2 <=> C6H111-4 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4034 reaction('C6H12-1 + HO2 <=> C6H111-5 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4035 reaction('C6H12-1 + HO2 <=> C6H111-6 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 4036 reaction('C6H12-1 + CH3 <=> C6H111-3 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 4037 reaction('C6H12-1 + CH3 <=> C6H111-4 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 4038 reaction('C6H12-1 + CH3 <=> C6H111-5 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 4039 reaction('C6H12-1 + CH3 <=> C6H111-6 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 4040 reaction('C6H12-1 + CH3O <=> C6H111-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 4041 reaction('C6H12-1 + CH3O <=> C6H111-4 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 4042 reaction('C6H12-1 + CH3O <=> C6H111-5 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 4043 reaction('C6H12-1 + CH3O <=> C6H111-6 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 4044 reaction('C6H12-1 + CH3O2 <=> C6H111-3 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4045 reaction('C6H12-1 + CH3O2 <=> C6H111-4 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4046 reaction('C6H12-1 + CH3O2 <=> C6H111-5 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4047 reaction('C6H12-1 + CH3O2 <=> C6H111-6 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 4048 reaction('C6H12-2 + H <=> C6H111-3 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: # Reaction 4049 reaction('C6H12-2 + H <=> C6H112-4 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 4050 reaction('C6H12-2 + H <=> C6H112-5 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4051 reaction('C6H12-2 + H <=> C6H112-6 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 4052 reaction('C6H12-2 + O <=> C6H111-3 + OH', [4.410000e+05, 2.4, 3150.0]) # \AUTHOR: !\REF: # Reaction 4053 reaction('C6H12-2 + O <=> C6H112-4 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 4054 reaction('C6H12-2 + O <=> C6H112-5 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 4055 reaction('C6H12-2 + O <=> C6H112-6 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 4056 reaction('C6H12-2 + OH <=> C6H111-3 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: # Reaction 4057 reaction('C6H12-2 + OH <=> C6H112-4 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 4058 reaction('C6H12-2 + OH <=> C6H112-5 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 4059 reaction('C6H12-2 + OH <=> C6H112-6 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 4060 reaction('C6H12-2 + O2 <=> C6H111-3 + HO2', [3.300000e+12, 0.0, 39900.0]) # \AUTHOR: !\REF: # Reaction 4061 reaction('C6H12-2 + O2 <=> C6H112-4 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 4062 reaction('C6H12-2 + O2 <=> C6H112-5 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 4063 reaction('C6H12-2 + O2 <=> C6H112-6 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 4064 reaction('C6H12-2 + HO2 <=> C6H111-3 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4065 reaction('C6H12-2 + HO2 <=> C6H112-4 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4066 reaction('C6H12-2 + HO2 <=> C6H112-5 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4067 reaction('C6H12-2 + HO2 <=> C6H112-6 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 4068 reaction('C6H12-2 + CH3 <=> C6H111-3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 4069 reaction('C6H12-2 + CH3 <=> C6H112-4 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 4070 reaction('C6H12-2 + CH3 <=> C6H112-5 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 4071 reaction('C6H12-2 + CH3 <=> C6H112-6 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 4072 reaction('C6H12-2 + CH3O <=> C6H111-3 + CH3OH', [9.000000e+01, 3.0, 11990.0]) # \AUTHOR: !\REF: # Reaction 4073 reaction('C6H12-2 + CH3O <=> C6H112-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 4074 reaction('C6H12-2 + CH3O <=> C6H112-5 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 4075 reaction('C6H12-2 + CH3O <=> C6H112-6 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 4076 reaction('C6H12-2 + CH3O2 <=> C6H111-3 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4077 reaction('C6H12-2 + CH3O2 <=> C6H112-4 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4078 reaction('C6H12-2 + CH3O2 <=> C6H112-5 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4079 reaction('C6H12-2 + CH3O2 <=> C6H112-6 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 4080 reaction('C6H12-3 + H <=> C6H112-4 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 4081 reaction('C6H12-3 + H <=> C6H113-1 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 4082 reaction('C6H12-3 + O <=> C6H112-4 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 4083 reaction('C6H12-3 + O <=> C6H113-1 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 4084 reaction('C6H12-3 + OH <=> C6H112-4 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 4085 reaction('C6H12-3 + OH <=> C6H113-1 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 4086 reaction('C6H12-3 + O2 <=> C6H112-4 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 4087 reaction('C6H12-3 + O2 <=> C6H113-1 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 4088 reaction('C6H12-3 + HO2 <=> C6H112-4 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4089 reaction('C6H12-3 + HO2 <=> C6H113-1 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 4090 reaction('C6H12-3 + CH3 <=> C6H112-4 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 4091 reaction('C6H12-3 + CH3 <=> C6H113-1 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 4092 reaction('C6H12-3 + CH3O <=> C6H112-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 4093 reaction('C6H12-3 + CH3O <=> C6H113-1 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 4094 reaction('C6H12-3 + CH3O2 <=> C6H112-4 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4095 reaction('C6H12-3 + CH3O2 <=> C6H113-1 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \7. E_H_ADDITION \A \N \EA !REF: # ______________________________________________________________________________ # Reaction 4096 reaction('C6H12-1 + H <=> C6H13-1', [1.200000e+09, 1.3, 1049.2]) # \AUTHOR: !\REF: # Reaction 4097 reaction('C6H12-1 + H <=> C6H13-2', [6.610000e+08, 1.4, -677.6]) # \AUTHOR: !\REF: # Reaction 4098 reaction('C6H12-2 + H <=> C6H13-2', [3.890000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # Reaction 4099 reaction('C6H12-2 + H <=> C6H13-3', [3.890000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # Reaction 4100 reaction('C6H12-3 + H <=> C6H13-3', [7.780000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \7A. E_WADDINGTON \A \N \EA !REF:ANALOGY TO PENTENES # ______________________________________________________________________________ # Reaction 4101 reaction('C6H12-1 + OH <=> C6H12OH-1J2', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 4102 reaction('C6H12-1 + OH <=> C6H12OH-2J1', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 4103 reaction('C6H12-2 + OH <=> C6H12OH-2J3', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 4104 reaction('C6H12-2 + OH <=> C6H12OH-3J2', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 4105 reaction('C6H12-3 + OH <=> C6H12OH-3J4', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 4106 reaction('C6H12OH-1J2 + O2 <=> C6H12OH-1O2-2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4107 reaction('C6H12OH-2J1 + O2 <=> C6H12OH-2O2-1', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4108 reaction('C6H12OH-2J3 + O2 <=> C6H12OH-2O2-3', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4109 reaction('C6H12OH-3J2 + O2 <=> C6H12OH-3O2-2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4110 reaction('C6H12OH-3J4 + O2 <=> C6H12OH-3O2-4', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4111 reaction('C6H12OH-1O2-2 => CH2O + PC4H9CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 4112 reaction('C6H12OH-2O2-1 => CH2O + PC4H9CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 4113 reaction('C6H12OH-2O2-3 => CH3CHO + NC3H7CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 4114 reaction('C6H12OH-3O2-2 => CH3CHO + NC3H7CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 4115 reaction('C6H12OH-3O2-4 => C2H5CHO + C2H5CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \8. ER_DECOMPOSITION \A \N \EA !REF:ANALOGY TO PENTENES # ______________________________________________________________________________ # Reaction 4116 reaction('C4H6 + C2H5 <=> C6H111-3', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 4117 reaction('C3H6 + C3H5-A <=> C6H111-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 4118 reaction('C4H71-4 + C2H4 <=> C6H111-6', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 4119 reaction('C5H81-3 + CH3 <=> C6H112-4', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 4120 reaction('C4H71-3 + C2H4 <=> C6H112-6', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \8A. ER+HO2=ERO+OH \A \N \EA !REF:ANALOGY TO PENTENES # ______________________________________________________________________________ # Reaction 4121 reaction('C6H11-1D3O + OH <=> C6H111-3 + HO2', [6.090000e+15, -1.1, 15720.0]) # \AUTHOR: !\REF: # Reaction 4122 reaction('C6H11-1D4O + OH <=> C6H111-4 + HO2', [6.090000e+15, -1.1, 15720.0]) # \AUTHOR: !\REF: # Reaction 4123 reaction('C6H11-1D5O + OH <=> C6H111-5 + HO2', [6.090000e+15, -1.1, 15720.0]) # \AUTHOR: !\REF: # Reaction 4124 reaction('C6H11-1D6O + OH <=> C6H111-6 + HO2', [6.090000e+15, -1.1, 15720.0]) # \AUTHOR: !\REF: # Reaction 4125 reaction('C6H11-2D4O + OH <=> C6H112-4 + HO2', [7.030000e+15, -1.2, 15890.0]) # \AUTHOR: !\REF: # Reaction 4126 reaction('C6H11-2D5O + OH <=> C6H112-5 + HO2', [7.030000e+15, -1.2, 15890.0]) # \AUTHOR: !\REF: # Reaction 4127 reaction('C6H11-2D6O + OH <=> C6H112-6 + HO2', [7.030000e+15, -1.2, 15890.0]) # \AUTHOR: !\REF: # Reaction 4128 reaction('C6H11-3D1O + OH <=> C6H113-1 + HO2', [7.030000e+15, -1.2, 15890.0]) # \AUTHOR: !\REF: # Reaction 4129 reaction('C6H11-1D3O + CH3O <=> C6H111-3 + CH3O2', [5.950000e+17, -1.6, 20480.0]) # \AUTHOR: !\REF: # Reaction 4130 reaction('C6H11-1D4O + CH3O <=> C6H111-4 + CH3O2', [5.950000e+17, -1.6, 20480.0]) # \AUTHOR: !\REF: # Reaction 4131 reaction('C6H11-1D5O + CH3O <=> C6H111-5 + CH3O2', [5.950000e+17, -1.6, 20480.0]) # \AUTHOR: !\REF: # Reaction 4132 reaction('C6H11-1D6O + CH3O <=> C6H111-6 + CH3O2', [5.950000e+17, -1.6, 20480.0]) # \AUTHOR: !\REF: # Reaction 4133 reaction('C6H11-2D4O + CH3O <=> C6H112-4 + CH3O2', [6.860000e+17, -1.8, 20650.0]) # \AUTHOR: !\REF: # Reaction 4134 reaction('C6H11-2D5O + CH3O <=> C6H112-5 + CH3O2', [6.860000e+17, -1.8, 20650.0]) # \AUTHOR: !\REF: # Reaction 4135 reaction('C6H11-2D6O + CH3O <=> C6H112-6 + CH3O2', [6.860000e+17, -1.8, 20650.0]) # \AUTHOR: !\REF: # Reaction 4136 reaction('C6H11-3D1O + CH3O <=> C6H113-1 + CH3O2', [6.860000e+17, -1.8, 20650.0]) # \AUTHOR: !\REF: # Reaction 4137 reaction('C6H11-1D3O + C2H5O <=> C6H111-3 + C2H5O2', [3.890000e+14, -0.7, 18330.0]) # \AUTHOR: !\REF: # Reaction 4138 reaction('C6H11-2D1O + C2H5O <=> C6H111-3 + C2H5O2', [3.890000e+14, -0.7, 18330.0]) # \AUTHOR: !\REF: # Reaction 4139 reaction('C6H11-1D4O + C2H5O <=> C6H111-4 + C2H5O2', [3.890000e+14, -0.7, 18330.0]) # \AUTHOR: !\REF: # Reaction 4140 reaction('C6H11-1D5O + C2H5O <=> C6H111-5 + C2H5O2', [3.890000e+14, -0.7, 18330.0]) # \AUTHOR: !\REF: # Reaction 4141 reaction('C6H11-1D6O + C2H5O <=> C6H111-6 + C2H5O2', [3.890000e+14, -0.7, 18330.0]) # \AUTHOR: !\REF: # Reaction 4142 reaction('C6H11-2D4O + C2H5O <=> C6H112-4 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # Reaction 4143 reaction('C6H11-3D2O + C2H5O <=> C6H112-4 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # Reaction 4144 reaction('C6H11-2D5O + C2H5O <=> C6H112-5 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # Reaction 4145 reaction('C6H11-2D6O + C2H5O <=> C6H112-6 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # Reaction 4146 reaction('C6H11-3D1O + C2H5O <=> C6H113-1 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \8B. ERO_DECOMPOSITION \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 4147 reaction('C6H11-1D3O <=> C2H3CHO + NC3H7', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4148 reaction('C6H11-1D4O <=> C2H5CHO + C3H5-A', [3.130000e+19, -1.9, 10670.0]) # \AUTHOR: !\REF: # Reaction 4149 reaction('C6H11-1D5O <=> CH3CHO + C4H71-4', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4150 reaction('C6H11-1D6O <=> CH2O + C5H91-5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4151 reaction('C6H11-2D4O <=> SC3H5CHO + C2H5', [3.130000e+19, -1.9, 10670.0]) # \AUTHOR: !\REF: # Reaction 4152 reaction('C6H11-2D5O <=> CH3CHO + C4H71-3', [3.130000e+19, -1.9, 10670.0]) # \AUTHOR: !\REF: # Reaction 4153 reaction('C6H11-2D6O <=> CH2O + C5H92-5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4154 reaction('C6H11-3D1O <=> CH2O + C5H91-3', [5.980000e+15, -1.1, 9941.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C6H12-1\C6H12-2\C6H12-3 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \NC5H11CHO # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 4155 reaction('NC5H11CHO + O2 <=> NC5H11CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4156 reaction('NC5H11CHO + O <=> NC5H11CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4157 reaction('NC5H11CHO + H <=> NC5H11CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4158 reaction('NC5H11CHO + OH <=> NC5H11CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4159 reaction('NC5H11CHO + HO2 <=> NC5H11CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4160 reaction('NC5H11CHO + CH3 <=> NC5H11CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4161 reaction('NC5H11CHO + CH3O2 <=> NC5H11CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 4162 reaction('NC5H11CHO + OH <=> NC5H10CHO-1 + H2O', [5.520000e+02, 3.12, -1176.0]) # \AUTHOR: !\REF: # Reaction 4163 reaction('NC5H11CHO + OH <=> NC5H10CHO-2 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 4164 reaction('NC5H11CHO + OH <=> NC5H10CHO-3 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 4165 reaction('NC5H11CHO + OH <=> NC5H10CHO-4 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 4166 reaction('NC5H11CHO + OH <=> NC5H10CHO-5 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: # Reaction 4167 reaction('NC5H11CHO + HO2 <=> NC5H10CHO-1 + H2O2', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF: # Reaction 4168 reaction('NC5H11CHO + HO2 <=> NC5H10CHO-2 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4169 reaction('NC5H11CHO + HO2 <=> NC5H10CHO-3 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4170 reaction('NC5H11CHO + HO2 <=> NC5H10CHO-4 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4171 reaction('NC5H11CHO + HO2 <=> NC5H10CHO-5 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4172 reaction('NC5H11CHO + CH3O2 <=> NC5H10CHO-1 + CH3O2H', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF: # Reaction 4173 reaction('NC5H11CHO + CH3O2 <=> NC5H10CHO-2 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4174 reaction('NC5H11CHO + CH3O2 <=> NC5H10CHO-3 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4175 reaction('NC5H11CHO + CH3O2 <=> NC5H10CHO-4 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4176 reaction('NC5H11CHO + CH3O2 <=> NC5H10CHO-5 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4177 reaction('NC5H11CO <=> C5H11-1 + CO', [1.000000e+11, 0.0, 9600.0]) # \AUTHOR: !\REF: # Reaction 4178 reaction('C2H3CHO + NC3H7 <=> NC5H10CHO-1', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 4179 reaction('HCO + C5H10-1 <=> NC5H10CHO-2', [1.000000e+11, 0.0, 6000.0]) # \AUTHOR: !\REF: # Reaction 4180 reaction('NC5H10CHO-3 <=> CH2CHO + C4H8-1', [7.400000e+11, 0.0, 21970.0]) # \AUTHOR: !\REF: # Reaction 4181 reaction('NC5H10CHO-4 <=> CH2CH2CHO + C3H6', [7.400000e+11, 0.0, 21970.0]) # \AUTHOR: !\REF: # Reaction 4182 reaction('NC5H10CHO-5 <=> C3H6CHO-1 + C2H4', [7.400000e+11, 0.0, 21970.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC5H11CHO # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C6H10D13\C6H10D24 # ------------------------------------------------------------------------------ # Reaction 4183 reaction('C6H111-3 + O2 <=> C6H10D13 + HO2', [2.000000e+12, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 4184 reaction('C6H112-4 + O2 <=> C6H10D24 + HO2', [2.000000e+12, 0.0, 5000.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C6H10D13\C6H10D24 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C6H10-15 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 4185 pdep_arrhenius('C6H101-5 <=> C3H5-A + C3H5-A', [(1.0, 'atm'), 5.070000e+47, -9.7, 72680.0], [(4.0, 'atm'), 4.220000e+39, -7.3, 69390.0], [(10.0, 'atm'), 2.120000e+35, -6.0, 67620.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 4186 reaction('C6H101-5 + H <=> C6H9-A + H2', [6.752000e+05, 2.36, 207.0]) # \AUTHOR: !\REF: # Reaction 4187 reaction('C6H101-5 + O2 <=> C6H9-A + HO2', [4.000000e+14, 0.0, 38890.0]) # \AUTHOR: !\REF: # Reaction 4188 reaction('C6H101-5 + O <=> C6H9-A + OH', [1.320000e+06, 2.43, 1210.0]) # \AUTHOR: !\REF: # Reaction 4189 reaction('C6H101-5 + OH <=> C6H9-A + H2O', [5.528000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF: # Reaction 4190 reaction('C6H101-5 + CH3 <=> C6H9-A + CH4', [7.380000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 4191 reaction('C4H6 + C2H3 <=> C6H9-A', [8.800000e+05, 2.5, 6130.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ______________________________________________________________________________ # Reaction 4192 reaction('C6H101-5 + H => C3H4-A + C3H5-A + H2', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4193 reaction('C6H101-5 + H <=> C3H5-A + C3H6', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C6H10-15 # ------------------------------------------------------------------------------ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C6 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C7 # \MODSUBMECHS: \NC7H16 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \NC7H16 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \1. F_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME (2013) # ______________________________________________________________________________ # Reaction 4194 pdep_arrhenius('NC7H16 <=> C6H13-1 + CH3', [(0.01, 'atm'), 3.210000e+84, -20.2, 120586.0], [(0.1, 'atm'), 1.980000e+69, -15.58, 114157.0], [(1.0, 'atm'), 5.480000e+51, -10.36, 105321.0], [(2.0, 'atm'), 3.580000e+46, -8.84, 102532.0], [(5.0, 'atm'), 1.360000e+40, -6.96, 98990.0], [(10.0, 'atm'), 5.730000e+35, -5.68, 96525.0], [(20.0, 'atm'), 8.090000e+31, -4.56, 94324.0], [(50.0, 'atm'), 5.410000e+27, -3.35, 91903.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # Reaction 4195 pdep_arrhenius('NC7H16 <=> C5H11-1 + C2H5', [(0.01, 'atm'), 5.310000e+77, -18.03, 116934.0], [(0.1, 'atm'), 2.480000e+61, -13.11, 109490.0], [(1.0, 'atm'), 4.620000e+43, -7.87, 100282.0], [(2.0, 'atm'), 4.040000e+38, -6.39, 97509.0], [(5.0, 'atm'), 2.820000e+32, -4.59, 94062.0], [(10.0, 'atm'), 2.110000e+28, -3.39, 91711.0], [(20.0, 'atm'), 5.560000e+24, -2.35, 89645.0], [(50.0, 'atm'), 8.450000e+20, -1.24, 87414.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # Reaction 4196 pdep_arrhenius('NC7H16 <=> PC4H9 + NC3H7', [(0.01, 'atm'), 8.030000e+87, -20.87, 120084.0], [(0.1, 'atm'), 3.260000e+72, -16.19, 113496.0], [(1.0, 'atm'), 8.140000e+54, -10.97, 104592.0], [(2.0, 'atm'), 5.510000e+49, -9.45, 101803.0], [(5.0, 'atm'), 2.270000e+43, -7.58, 98272.0], [(10.0, 'atm'), 1.040000e+39, -6.31, 95823.0], [(20.0, 'atm'), 1.600000e+35, -5.2, 93640.0], [(50.0, 'atm'), 1.210000e+31, -4.01, 91246.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # Reaction 4197 pdep_arrhenius('NC7H16 <=> C7H15-1 + H', [(0.01, 'atm'), 7.750000e+101, -26.74, 136707.0], [(0.1, 'atm'), 1.580000e+109, -28.45, 142837.0], [(1.0, 'atm'), 2.700000e+116, -30.07, 150954.0], [(2.0, 'atm'), 1.340000e+117, -30.14, 152681.0], [(5.0, 'atm'), 2.870000e+116, -29.78, 153956.0], [(10.0, 'atm'), 5.410000e+114, -29.17, 154079.0], [(20.0, 'atm'), 1.180000e+112, -28.31, 153502.0], [(50.0, 'atm'), 2.960000e+107, -26.88, 151838.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # Reaction 4198 pdep_arrhenius('NC7H16 <=> C7H15-2 + H', [(0.01, 'atm'), 1.120000e+104, -27.26, 134548.0], [(0.1, 'atm'), 1.210000e+112, -29.16, 141621.0], [(1.0, 'atm'), 1.820000e+118, -30.48, 149382.0], [(2.0, 'atm'), 2.580000e+118, -30.39, 150791.0], [(5.0, 'atm'), 1.040000e+117, -29.83, 151596.0], [(10.0, 'atm'), 6.160000e+114, -29.08, 151369.0], [(20.0, 'atm'), 5.150000e+111, -28.11, 150481.0], [(50.0, 'atm'), 5.420000e+106, -26.58, 148505.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # Reaction 4199 pdep_arrhenius('NC7H16 <=> C7H15-3 + H', [(0.01, 'atm'), 1.120000e+104, -27.26, 134548.0], [(0.1, 'atm'), 1.210000e+112, -29.16, 141621.0], [(1.0, 'atm'), 1.820000e+118, -30.48, 149382.0], [(2.0, 'atm'), 2.580000e+118, -30.39, 150791.0], [(5.0, 'atm'), 1.040000e+117, -29.83, 151596.0], [(10.0, 'atm'), 6.160000e+114, -29.08, 151369.0], [(20.0, 'atm'), 5.150000e+111, -28.11, 150481.0], [(50.0, 'atm'), 5.420000e+106, -26.58, 148505.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # Reaction 4200 pdep_arrhenius('NC7H16 <=> C7H15-4 + H', [(0.01, 'atm'), 5.590000e+103, -27.26, 134548.0], [(0.1, 'atm'), 6.060000e+111, -29.16, 141621.0], [(1.0, 'atm'), 9.110000e+117, -30.48, 149382.0], [(2.0, 'atm'), 1.290000e+118, -30.39, 150791.0], [(5.0, 'atm'), 5.180000e+116, -29.83, 151596.0], [(10.0, 'atm'), 3.080000e+114, -29.08, 151369.0], [(20.0, 'atm'), 2.570000e+111, -28.11, 150481.0], [(50.0, 'atm'), 2.710000e+106, -26.58, 148505.0]) # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \2. F_H_ABSTRACTION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. # ______________________________________________________________________________ # Reaction 4201 reaction('NC7H16 + H <=> C7H15-1 + H2', [3.490000e+05, 2.7, 6450.0]) # \AUTHOR: !\REF: # Reaction 4202 reaction('NC7H16 + H <=> C7H15-2 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4203 reaction('NC7H16 + H <=> C7H15-3 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4204 reaction('NC7H16 + H <=> C7H15-4 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4205 reaction('NC7H16 + O <=> C7H15-1 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF: # Reaction 4206 reaction('NC7H16 + O <=> C7H15-2 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: # Reaction 4207 reaction('NC7H16 + O <=> C7H15-3 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: # Reaction 4208 reaction('NC7H16 + O <=> C7H15-4 + OH', [2.810000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF: # Reaction 4209 reaction('NC7H16 + OH <=> C7H15-1 + H2O', [2.731000e+07, 1.813, 868.4]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 4210 reaction('NC7H16 + OH <=> C7H15-2 + H2O', [1.410000e+10, 0.935, 504.7]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 4211 reaction('NC7H16 + OH <=> C7H15-3 + H2O', [1.144000e+07, 1.811, -1015.5]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 4212 reaction('NC7H16 + OH <=> C7H15-4 + H2O', [5.617000e+11, 0.32, 846.5]) # \AUTHOR: !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 # Reaction 4213 reaction('NC7H16 + O2 <=> C7H15-1 + HO2', [4.200000e+13, 0.0, 52800.0]) # \AUTHOR: !\REF: # Reaction 4214 reaction('NC7H16 + O2 <=> C7H15-2 + HO2', [2.800000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 4215 reaction('NC7H16 + O2 <=> C7H15-3 + HO2', [2.800000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 4216 reaction('NC7H16 + O2 <=> C7H15-4 + HO2', [1.400000e+13, 0.0, 50160.0]) # \AUTHOR: !\REF: # Reaction 4217 reaction('NC7H16 + HO2 <=> C7H15-1 + H2O2', [4.080000e+01, 3.6, 17160.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 4218 reaction('NC7H16 + HO2 <=> C7H15-2 + H2O2', [1.260000e+02, 3.4, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 4219 reaction('NC7H16 + HO2 <=> C7H15-3 + H2O2', [1.260000e+02, 3.4, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 4220 reaction('NC7H16 + HO2 <=> C7H15-4 + H2O2', [6.320000e+01, 3.4, 13720.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE, ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054 # Reaction 4221 reaction('NC7H16 + CH3 <=> C7H15-1 + CH4', [9.040000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 4222 reaction('NC7H16 + CH3 <=> C7H15-2 + CH4', [1.680000e+05, 2.1, 7574.0]) # \AUTHOR: !\REF: # Reaction 4223 reaction('NC7H16 + CH3 <=> C7H15-3 + CH4', [1.680000e+05, 2.1, 7574.0]) # \AUTHOR: !\REF: # Reaction 4224 reaction('NC7H16 + CH3 <=> C7H15-4 + CH4', [8.400000e+04, 2.1, 7574.0]) # \AUTHOR: !\REF: # Reaction 4225 reaction('NC7H16 + CH3O <=> C7H15-1 + CH3OH', [3.160000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF: # Reaction 4226 reaction('NC7H16 + CH3O <=> C7H15-2 + CH3OH', [2.190000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 4227 reaction('NC7H16 + CH3O <=> C7H15-3 + CH3OH', [2.190000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 4228 reaction('NC7H16 + CH3O <=> C7H15-4 + CH3OH', [1.095000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF: # Reaction 4229 reaction('NC7H16 + CH3O2 <=> C7H15-1 + CH3O2H', [1.390000e+00, 4.0, 18280.0]) # \AUTHOR: !\REF: # Reaction 4230 reaction('NC7H16 + CH3O2 <=> C7H15-2 + CH3O2H', [2.040000e+01, 3.6, 14810.0]) # \AUTHOR: !\REF: # Reaction 4231 reaction('NC7H16 + CH3O2 <=> C7H15-3 + CH3O2H', [2.040000e+01, 3.6, 14810.0]) # \AUTHOR: !\REF: # Reaction 4232 reaction('NC7H16 + CH3O2 <=> C7H15-4 + CH3O2H', [1.020000e+01, 3.6, 14810.0]) # \AUTHOR: !\REF: # Reaction 4233 reaction('NC7H16 + O2CHO <=> C7H15-1 + HO2CHO', [1.390000e+00, 4.0, 18280.0]) # \AUTHOR: !\REF: # Reaction 4234 reaction('NC7H16 + O2CHO <=> C7H15-2 + HO2CHO', [2.040000e+01, 3.6, 14810.0]) # \AUTHOR: !\REF: # Reaction 4235 reaction('NC7H16 + O2CHO <=> C7H15-3 + HO2CHO', [2.040000e+01, 3.6, 14810.0]) # \AUTHOR: !\REF: # Reaction 4236 reaction('NC7H16 + O2CHO <=> C7H15-4 + HO2CHO', [1.020000e+01, 3.6, 14810.0]) # \AUTHOR: !\REF: # Reaction 4237 reaction('NC7H16 + C2H3 <=> C7H15-1 + C2H4', [1.000000e+12, 0.0, 18000.0]) # \AUTHOR: !\REF: # Reaction 4238 reaction('NC7H16 + C2H3 <=> C7H15-2 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: # Reaction 4239 reaction('NC7H16 + C2H3 <=> C7H15-3 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: # Reaction 4240 reaction('NC7H16 + C2H3 <=> C7H15-4 + C2H4', [4.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF: # Reaction 4241 reaction('NC7H16 + C2H5 <=> C7H15-1 + C2H6', [1.000000e+11, 0.0, 13400.0]) # \AUTHOR: !\REF: # Reaction 4242 reaction('NC7H16 + C2H5 <=> C7H15-2 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 4243 reaction('NC7H16 + C2H5 <=> C7H15-3 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: # Reaction 4244 reaction('NC7H16 + C2H5 <=> C7H15-4 + C2H6', [5.000000e+10, 0.0, 10400.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \3. R_DECOMPOSITION \A \N \EA !REF: W. Tsang, et al., "Soot precursor from real fuels: the unimolecular reaction of fuel radicals", 2009, ISBN: 978-3-86644-441-6 # ______________________________________________________________________________ # Reaction 4245 falloff_reaction('C7H15-1 (+ M) <=> C2H4 + C5H11-1 (+ M)', kf=[7.940000e+11, 0.33, 27210.0], kf0=[2.800000e-44, 18.729, -602.5], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=-14.66, T3=219.0, T1=28.0, T2=50000.0)) # \AUTHOR: !\REF: # Reaction 4246 falloff_reaction('C7H15-2 (+ M) <=> PC4H9 + C3H6 (+ M)', kf=[5.010000e+11, 0.56, 28092.2], kf0=[8.900000e-39, 16.934, -602.5], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=-25.27, T3=223.0, T1=28.0, T2=50000.0)) # \AUTHOR: !\REF: # Reaction 4247 falloff_reaction('C7H15-3 (+ M) <=> NC3H7 + C4H8-1 (+ M)', kf=[2.950000e+12, 0.31, 28257.1], kf0=[2.000000e-38, 16.814, -602.4], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=-20.96, T3=221.0, T1=28.0, T2=50000.0)) # \AUTHOR: !\REF: # Reaction 4248 falloff_reaction('C7H15-3 (+ M) <=> C6H12-1 + CH3 (+ M)', kf=[1.100000e+11, 0.75, 29401.6], kf0=[1.060000e-42, 18.004, -602.4], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=-20.94, T3=217.0, T1=28.0, T2=50000.0)) # \AUTHOR: !\REF: # Reaction 4249 falloff_reaction('C7H15-4 (+ M) <=> C2H5 + C5H10-1 (+ M)', kf=[5.890000e+12, 0.31, 28257.1], kf0=[2.100000e-38, 16.897, -602.5], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=-27.54, T3=224.0, T1=28.0, T2=50000.0)) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \4. R+O2=E+HO2 \A \N \EA !REF: J. D. DESAIN, ET AL., J. PHYS. CHEM. A, 107, 2003, 4415-4427 # ______________________________________________________________________________ # Reaction 4250 reaction('C7H15-1 + O2 <=> C7H14-1 + HO2', [8.370000e-01, 3.6, 11960.0]) # Reaction 4251 reaction('C7H15-2 + O2 <=> C7H14-1 + HO2', [5.350000e-01, 3.7, 9322.0]) # Reaction 4252 reaction('C7H15-2 + O2 <=> C7H14-2 + HO2', [1.070000e+00, 3.7, 9322.0]) # Reaction 4253 reaction('C7H15-3 + O2 <=> C7H14-2 + HO2', [1.070000e+00, 3.7, 9322.0]) # Reaction 4254 reaction('C7H15-3 + O2 <=> C7H14-3 + HO2', [1.070000e+00, 3.7, 9322.0]) # Reaction 4255 reaction('C7H15-4 + O2 <=> C7H14-3 + HO2', [2.140000e+00, 3.7, 9322.0]) # ______________________________________________________________________________ # \REACTIONCLASS: \5. R_ISOMERIZATION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. # ______________________________________________________________________________ # Reaction 4256 reaction('C7H15-1 <=> C7H15-3', [1.386000e+09, 0.98, 33760.0]) # \AUTHOR: !\REF: # Reaction 4257 reaction('C7H15-1 <=> C7H15-4', [2.541000e+09, 0.35, 19760.0]) # \AUTHOR: !\REF: # Reaction 4258 reaction('C7H15-2 <=> C7H15-3', [9.587000e+08, 1.39, 39700.0]) # \AUTHOR: !\REF: # Reaction 4259 reaction('C7H15-1 <=> C7H15-2', [5.478000e+08, 1.62, 38760.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \10. R+O2=RO2 \A \N \EA !REF: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 # ______________________________________________________________________________ # Reaction 4260 reaction('C7H15-1 + O2 <=> C7H15-1O2', [6.863000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 4261 reaction('C7H15-2 + O2 <=> C7H15-2O2', [3.486000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4262 reaction('C7H15-3 + O2 <=> C7H15-3O2', [3.486000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4263 reaction('C7H15-4 + O2 <=> C7H15-4O2', [3.486000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \11. R+R'O2=RO+R'O \A \N \EA !REF:ESTIMATED # ______________________________________________________________________________ # Reaction 4264 reaction('C7H15-1 + HO2 <=> C7H15-1O + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4265 reaction('C7H15-2 + HO2 <=> C7H15-2O + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4266 reaction('C7H15-3 + HO2 <=> C7H15-3O + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4267 reaction('C7H15-4 + HO2 <=> C7H15-4O + OH', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4268 reaction('C7H15-1 + CH3O2 <=> C7H15-1O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4269 reaction('C7H15-2 + CH3O2 <=> C7H15-2O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4270 reaction('C7H15-3 + CH3O2 <=> C7H15-3O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4271 reaction('C7H15-4 + CH3O2 <=> C7H15-4O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4272 reaction('C7H15-1 + C7H15-1O2 <=> C7H15-1O + C7H15-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4273 reaction('C7H15-1 + C7H15-2O2 <=> C7H15-1O + C7H15-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4274 reaction('C7H15-1 + C7H15-3O2 <=> C7H15-1O + C7H15-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4275 reaction('C7H15-1 + C7H15-4O2 <=> C7H15-1O + C7H15-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4276 reaction('C7H15-2 + C7H15-1O2 <=> C7H15-2O + C7H15-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4277 reaction('C7H15-2 + C7H15-2O2 <=> C7H15-2O + C7H15-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4278 reaction('C7H15-2 + C7H15-3O2 <=> C7H15-2O + C7H15-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4279 reaction('C7H15-2 + C7H15-4O2 <=> C7H15-2O + C7H15-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4280 reaction('C7H15-3 + C7H15-1O2 <=> C7H15-3O + C7H15-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4281 reaction('C7H15-3 + C7H15-2O2 <=> C7H15-3O + C7H15-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4282 reaction('C7H15-3 + C7H15-3O2 <=> C7H15-3O + C7H15-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4283 reaction('C7H15-3 + C7H15-4O2 <=> C7H15-3O + C7H15-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4284 reaction('C7H15-4 + C7H15-1O2 <=> C7H15-4O + C7H15-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4285 reaction('C7H15-4 + C7H15-2O2 <=> C7H15-4O + C7H15-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4286 reaction('C7H15-4 + C7H15-3O2 <=> C7H15-4O + C7H15-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4287 reaction('C7H15-4 + C7H15-4O2 <=> C7H15-4O + C7H15-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4288 reaction('C7H15-1O2 + CH3 <=> C7H15-1O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4289 reaction('C7H15-2O2 + CH3 <=> C7H15-2O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4290 reaction('C7H15-3O2 + CH3 <=> C7H15-3O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4291 reaction('C7H15-4O2 + CH3 <=> C7H15-4O + CH3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4292 reaction('C7H15-1O2 + C2H5 <=> C7H15-1O + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4293 reaction('C7H15-2O2 + C2H5 <=> C7H15-2O + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4294 reaction('C7H15-3O2 + C2H5 <=> C7H15-3O + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4295 reaction('C7H15-4O2 + C2H5 <=> C7H15-4O + C2H5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \12. RO2=QOOH \A \N \EA !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # Reaction 4296 reaction('C7H15-1O2 <=> C7H14OOH1-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 4297 reaction('C7H15-1O2 <=> C7H14OOH1-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 4298 reaction('C7H15-1O2 <=> C7H14OOH1-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4299 reaction('C7H15-1O2 <=> C7H14OOH1-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4300 reaction('C7H15-2O2 <=> C7H14OOH2-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 4301 reaction('C7H15-2O2 <=> C7H14OOH2-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4302 reaction('C7H15-2O2 <=> C7H14OOH2-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4303 reaction('C7H15-2O2 <=> C7H14OOH2-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4304 reaction('C7H15-2O2 <=> C7H14OOH2-6', [1.300000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4305 reaction('C7H15-3O2 <=> C7H14OOH3-1', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 4306 reaction('C7H15-3O2 <=> C7H14OOH3-2', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4307 reaction('C7H15-3O2 <=> C7H14OOH3-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4308 reaction('C7H15-3O2 <=> C7H14OOH3-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4309 reaction('C7H15-3O2 <=> C7H14OOH3-6', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4310 reaction('C7H15-3O2 <=> C7H14OOH3-7', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 4311 reaction('C7H15-4O2 <=> C7H14OOH4-1', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 4312 reaction('C7H15-4O2 <=> C7H14OOH4-2', [1.407000e+11, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4313 reaction('C7H15-4O2 <=> C7H14OOH4-3', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \12A.RO2=E+HO2 \A \N \EA !REF: BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 # ______________________________________________________________________________ # Reaction 4314 reaction('C7H15-1O2 <=> C7H14-1 + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 4315 reaction('C7H15-2O2 <=> C7H14-1 + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 4316 reaction('C7H15-2O2 <=> C7H14-2 + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4317 reaction('C7H15-3O2 <=> C7H14-2 + HO2', [5.140000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4318 reaction('C7H15-3O2 <=> C7H14-3 + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4319 reaction('C7H15-4O2 <=> C7H14-3 + HO2', [1.080000e+11, 0.73, 29883.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \13. RO2+HO2=ROOH+O2 \A \N \EA !REF: ANOLOGY TO N-HEXANE # ______________________________________________________________________________ # Reaction 4320 reaction('C7H15OOH-1 + O2 <=> C7H15-1O2 + HO2', [3.750000e+13, -0.8, 33620.0]) # \AUTHOR: !\REF: # Reaction 4321 reaction('C7H15OOH-2 + O2 <=> C7H15-2O2 + HO2', [4.380000e+13, -0.8, 33640.0]) # \AUTHOR: !\REF: # Reaction 4322 reaction('C7H15OOH-3 + O2 <=> C7H15-3O2 + HO2', [4.380000e+13, -0.8, 33640.0]) # \AUTHOR: !\REF: # Reaction 4323 reaction('C7H15OOH-4 + O2 <=> C7H15-4O2 + HO2', [4.380000e+13, -0.8, 33640.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \14. RO2+H2O2=ROOH+HO2 \A \N \EA !REF: ANOLOGY TO N-HEXANE # ______________________________________________________________________________ # Reaction 4324 reaction('C7H15OOH-1 + HO2 <=> C7H15-1O2 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 4325 reaction('C7H15OOH-2 + HO2 <=> C7H15-2O2 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 4326 reaction('C7H15OOH-3 + HO2 <=> C7H15-3O2 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # Reaction 4327 reaction('C7H15OOH-4 + HO2 <=> C7H15-4O2 + H2O2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \14A. RO2+F=ROOH+R' \A \N \EA !REF: ANOLOGY TO N-HEXANE # ______________________________________________________________________________ # Reaction 4328 reaction('C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 4329 reaction('C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4330 reaction('C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4331 reaction('C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-4', [4.030000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4332 reaction('C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 4333 reaction('C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4334 reaction('C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4335 reaction('C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-4', [4.030000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4336 reaction('C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 4337 reaction('C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4338 reaction('C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4339 reaction('C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-4', [4.030000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4340 reaction('C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-1', [1.210000e+13, 0.0, 20430.0]) # \AUTHOR: !\REF: # Reaction 4341 reaction('C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-2', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4342 reaction('C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-3', [8.060000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4343 reaction('C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-4', [4.030000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \15. RO2+CH3O2=RO+CH3O+O2 \A \N \EA !REF: ANOLOGY TO N-HEXANE # ______________________________________________________________________________ # Reaction 4344 reaction('C7H15-1O2 + CH3O2 => C7H15-1O + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4345 reaction('C7H15-2O2 + CH3O2 => C7H15-2O + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4346 reaction('C7H15-3O2 + CH3O2 => C7H15-3O + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4347 reaction('C7H15-4O2 + CH3O2 => C7H15-4O + CH3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \16. RO2+R'O2=RO+R'O+O2 \A \N \EA !REF: ANOLOGY TO N-HEXANE # ______________________________________________________________________________ # Reaction 4348 reaction('C7H15-1O2 + C7H15-1O2 => C7H15-1O + C7H15-1O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4349 reaction('C7H15-1O2 + C7H15-2O2 => C7H15-1O + C7H15-2O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4350 reaction('C7H15-1O2 + C7H15-3O2 => C7H15-1O + C7H15-3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4351 reaction('C7H15-1O2 + C7H15-4O2 => C7H15-1O + C7H15-4O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4352 reaction('C7H15-2O2 + C7H15-2O2 => C7H15-2O + C7H15-2O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4353 reaction('C7H15-2O2 + C7H15-3O2 => C7H15-2O + C7H15-3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4354 reaction('C7H15-2O2 + C7H15-4O2 => C7H15-2O + C7H15-4O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4355 reaction('C7H15-3O2 + C7H15-3O2 => C7H15-3O + C7H15-3O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4356 reaction('C7H15-3O2 + C7H15-4O2 => C7H15-3O + C7H15-4O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # Reaction 4357 reaction('C7H15-4O2 + C7H15-4O2 => C7H15-4O + C7H15-4O + O2', [1.400000e+16, -1.6, 1860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \17. ROOH=RO+OH \A \N \EA !REF: ESTIMATED # ______________________________________________________________________________ # Reaction 4358 reaction('C7H15OOH-1 <=> C7H15-1O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4359 reaction('C7H15OOH-2 <=> C7H15-2O + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4360 reaction('C7H15OOH-3 <=> C7H15-3O + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4361 reaction('C7H15OOH-4 <=> C7H15-4O + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \18. RO_DECOMPOSITION \A \N \EA !REF: ESTIMATED # ______________________________________________________________________________ # Reaction 4362 reaction('C7H15-1O => PC4H9 + C2H4 + CH2O', [2.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF: # Reaction 4363 reaction('C7H15-2O => CH3CHO + C2H4 + NC3H7', [2.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF: # Reaction 4364 reaction('C7H15-3O => NC3H7 + CH3CO + C2H5', [2.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF: # Reaction 4365 reaction('C7H15-4O => HCO + NC3H7 + NC3H7', [2.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \19. QOOH=CETH+OH \A \N \EA !REF: BASED ON:S. M. VILLANO, ET AL., J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # Reaction 4366 reaction('C7H14OOH1-2 <=> C7H14O1-2 + OH', [1.780000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 4367 reaction('C7H14OOH1-3 <=> C7H14O1-3 + OH', [3.170000e+11, 0.0, 18292.0]) # \AUTHOR: !\REF: # Reaction 4368 reaction('C7H14OOH1-4 <=> C7H14O1-4 + OH', [2.770000e+10, 0.0, 11501.0]) # \AUTHOR: !\REF: # Reaction 4369 reaction('C7H14OOH1-5 <=> C7H14O1-5 + OH', [5.200000e+09, 0.0, 11137.0]) # \AUTHOR: !\REF: # Reaction 4370 reaction('C7H14OOH2-1 <=> C7H14O1-2 + OH', [1.780000e+12, 0.0, 15034.0]) # \AUTHOR: !\REF: # Reaction 4371 reaction('C7H14OOH2-3 <=> C7H14O2-3 + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 4372 reaction('C7H14OOH2-4 <=> C7H14O2-4 + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 4373 reaction('C7H14OOH2-5 <=> C7H14O2-5 + OH', [2.770000e+10, 0.0, 11490.0]) # \AUTHOR: !\REF: # Reaction 4374 reaction('C7H14OOH2-6 <=> C7H14O2-6 + OH', [5.200000e+09, 0.0, 11129.0]) # \AUTHOR: !\REF: # Reaction 4375 reaction('C7H14OOH3-1 <=> C7H14O1-3 + OH', [3.170000e+11, 0.0, 19006.0]) # \AUTHOR: !\REF: # Reaction 4376 reaction('C7H14OOH3-2 <=> C7H14O2-3 + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 4377 reaction('C7H14OOH3-4 <=> C7H14O3-4 + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # Reaction 4378 reaction('C7H14OOH3-5 <=> C7H14O3-5 + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 4379 reaction('C7H14OOH3-6 <=> C7H14O2-5 + OH', [2.770000e+10, 0.0, 11490.0]) # \AUTHOR: !\REF: # Reaction 4380 reaction('C7H14OOH3-7 <=> C7H14O1-5 + OH', [5.200000e+09, 0.0, 11908.0]) # \AUTHOR: !\REF: # Reaction 4381 reaction('C7H14OOH4-1 <=> C7H14O1-4 + OH', [2.770000e+10, 0.0, 11573.0]) # \AUTHOR: !\REF: # Reaction 4382 reaction('C7H14OOH4-2 <=> C7H14O2-4 + OH', [3.170000e+11, 0.0, 17284.0]) # \AUTHOR: !\REF: # Reaction 4383 reaction('C7H14OOH4-3 <=> C7H14O3-4 + OH', [1.780000e+12, 0.0, 13364.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \20. QOOH=E+HO2 \A \N \EA !REF:S. M. VILLANO, ET AL., J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # Reaction 4384 reaction('C7H14OOH1-2 <=> C7H14-1 + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 4385 reaction('C7H14OOH2-1 <=> C7H14-1 + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 4386 reaction('C7H14OOH2-3 <=> C7H14-2 + HO2', [2.650000e+11, 0.38, 14800.0]) # \AUTHOR: !\REF: # Reaction 4387 reaction('C7H14OOH3-2 <=> C7H14-2 + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4388 reaction('C7H14OOH3-4 <=> C7H14-3 + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4389 reaction('C7H14OOH4-3 <=> C7H14-3 + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \21. QOOH_DECOMPOSITION \A \N \EA !REF:S. M. VILLANO, ET AL., J. PHYS. CHEM. A 2012, 116, 5068-5089 # ______________________________________________________________________________ # Reaction 4390 reaction('C7H14OOH1-3 => CH2O + C6H12-1 + OH', [3.081000e+13, 0.0, 27330.6]) # \AUTHOR: !\REF: # Reaction 4391 reaction('C7H14OOH1-4 <=> C2H4O2H + C5H10-1', [1.392000e+14, 0.0, 28080.6]) # \AUTHOR: !\REF: # Reaction 4392 reaction('C7H14OOH2-4 => CH3CHO + C5H10-1 + OH', [3.081000e+13, 0.0, 24904.0]) # \AUTHOR: !\REF: # Reaction 4393 reaction('C7H14OOH2-5 <=> C3H6OOH2-1 + C4H8-1', [1.392000e+14, 0.0, 28406.1]) # \AUTHOR: !\REF: # Reaction 4394 reaction('C7H14OOH3-1 => PC4H9CHO + C2H4 + OH', [3.081000e+13, 0.0, 24608.4]) # \AUTHOR: !\REF: # Reaction 4395 reaction('C7H14OOH3-5 => C2H5CHO + C4H8-1 + OH', [3.081000e+13, 0.0, 25136.0]) # \AUTHOR: !\REF: # Reaction 4396 reaction('C7H14OOH3-6 <=> C4H8OOH2-1 + C3H6', [1.392000e+14, 0.0, 28415.1]) # \AUTHOR: !\REF: # Reaction 4397 reaction('C7H14OOH4-1 <=> C5H10OOH2-1 + C2H4', [1.392000e+14, 0.0, 28105.2]) # \AUTHOR: !\REF: # Reaction 4398 reaction('C7H14OOH4-2 => NC3H7CHO + C3H6 + OH', [3.081000e+13, 0.0, 24774.4]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \22. QOOH+O2=O2QOOH \A \N \EA !REF:A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 # ______________________________________________________________________________ # Reaction 4399 reaction('C7H14OOH1-2 + O2 <=> C7H14OOH1-2O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4400 reaction('C7H14OOH1-3 + O2 <=> C7H14OOH1-3O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4401 reaction('C7H14OOH1-4 + O2 <=> C7H14OOH1-4O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4402 reaction('C7H14OOH1-5 + O2 <=> C7H14OOH1-5O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4403 reaction('C7H14OOH2-1 + O2 <=> C7H14OOH2-1O2', [3.432000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 4404 reaction('C7H14OOH2-3 + O2 <=> C7H14OOH2-3O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4405 reaction('C7H14OOH2-4 + O2 <=> C7H14OOH2-4O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4406 reaction('C7H14OOH2-5 + O2 <=> C7H14OOH2-5O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4407 reaction('C7H14OOH2-6 + O2 <=> C7H14OOH2-6O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4408 reaction('C7H14OOH3-1 + O2 <=> C7H14OOH3-1O2', [3.432000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 4409 reaction('C7H14OOH3-2 + O2 <=> C7H14OOH3-2O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4410 reaction('C7H14OOH3-4 + O2 <=> C7H14OOH3-4O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4411 reaction('C7H14OOH3-5 + O2 <=> C7H14OOH3-5O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4412 reaction('C7H14OOH3-6 + O2 <=> C7H14OOH3-6O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4413 reaction('C7H14OOH3-7 + O2 <=> C7H14OOH3-7O2', [3.432000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 4414 reaction('C7H14OOH4-1 + O2 <=> C7H14OOH4-1O2', [3.432000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: # Reaction 4415 reaction('C7H14OOH4-2 + O2 <=> C7H14OOH4-2O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # Reaction 4416 reaction('C7H14OOH4-3 + O2 <=> C7H14OOH4-3O2', [1.742000e+14, -0.816, -536.5]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23. O2QOOH=KET+OH \A \N \EA !REF: BASED ON:S. SHARMA, ET AL., J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # Reaction 4417 reaction('C7H14OOH1-2O2 => C7KET12 + OH', [2.441000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF: # Reaction 4418 reaction('C7H14OOH1-3O2 => C7KET13 + OH', [1.098000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF: # Reaction 4419 reaction('C7H14OOH1-4O2 => C7KET14 + OH', [1.256000e+03, 2.2, 17400.0]) # \AUTHOR: !\REF: # Reaction 4420 reaction('C7H14OOH1-5O2 => C7KET15 + OH', [1.115000e+03, 1.8, 16600.0]) # \AUTHOR: !\REF: # Reaction 4421 reaction('C7H14OOH2-1O2 => C7KET21 + OH', [2.763000e+08, 1.2, 25700.0]) # \AUTHOR: !\REF: # Reaction 4422 reaction('C7H14OOH2-3O2 => C7KET23 + OH', [1.748000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # Reaction 4423 reaction('C7H14OOH2-4O2 => C7KET24 + OH', [1.754000e+02, 3.1, 17500.0]) # \AUTHOR: !\REF: # Reaction 4424 reaction('C7H14OOH2-5O2 => C7KET25 + OH', [2.536000e+02, 2.6, 16200.0]) # \AUTHOR: !\REF: # Reaction 4425 reaction('C7H14OOH2-6O2 => C7KET26 + OH', [1.995000e+03, 1.9, 14900.0]) # \AUTHOR: !\REF: # Reaction 4426 reaction('C7H14OOH3-1O2 => C7KET31 + OH', [5.786000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF: # Reaction 4427 reaction('C7H14OOH3-2O2 => C7KET32 + OH', [1.748000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # Reaction 4428 reaction('C7H14OOH3-4O2 => C7KET34 + OH', [1.748000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # Reaction 4429 reaction('C7H14OOH3-5O2 => C7KET35 + OH', [1.754000e+02, 3.1, 17500.0]) # \AUTHOR: !\REF: # Reaction 4430 reaction('C7H14OOH3-6O2 => C7KET36 + OH', [2.536000e+02, 2.6, 16200.0]) # \AUTHOR: !\REF: # Reaction 4431 reaction('C7H14OOH3-7O2 => C7KET37 + OH', [1.995000e+03, 1.9, 14900.0]) # \AUTHOR: !\REF: # Reaction 4432 reaction('C7H14OOH4-1O2 => C7KET41 + OH', [3.768000e+02, 2.2, 15300.0]) # \AUTHOR: !\REF: # Reaction 4433 reaction('C7H14OOH4-2O2 => C7KET42 + OH', [1.754000e+02, 3.1, 17500.0]) # \AUTHOR: !\REF: # Reaction 4434 reaction('C7H14OOH4-3O2 => C7KET43 + OH', [1.748000e+08, 1.7, 26000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23A. O2QOOH=EROOH+HO2 \A \N \EA !REF: ANALOGY TO RO2=E+HO2 # ______________________________________________________________________________ # Reaction 4435 reaction('C7H14OOH1-2O2 <=> C7H13-2D1OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4436 reaction('C7H14OOH1-3O2 <=> C7H13-2D1OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4437 reaction('C7H14OOH1-3O2 <=> C7H13-3D1OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4438 reaction('C7H14OOH1-4O2 <=> C7H13-3D1OOH + HO2', [1.080000e+11, 0.73, 29883.0]) # \AUTHOR: !\REF: # Reaction 4439 reaction('C7H14OOH1-4O2 <=> C7H13-3D7OOH + HO2', [1.080000e+11, 0.73, 29883.0]) # \AUTHOR: !\REF: # Reaction 4440 reaction('C7H14OOH1-5O2 <=> C7H13-3D7OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4441 reaction('C7H14OOH1-5O2 <=> C7H13-2D7OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4442 reaction('C7H14OOH2-3O2 <=> C7H13-3D2OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4443 reaction('C7H14OOH2-4O2 <=> C7H13-3D2OOH + HO2', [1.080000e+11, 0.73, 29883.0]) # \AUTHOR: !\REF: # Reaction 4444 reaction('C7H14OOH2-4O2 <=> C7H13-3D6OOH + HO2', [1.080000e+11, 0.73, 29883.0]) # \AUTHOR: !\REF: # Reaction 4445 reaction('C7H14OOH2-5O2 <=> C7H13-3D6OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4446 reaction('C7H14OOH2-5O2 <=> C7H13-2D6OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4447 reaction('C7H14OOH2-6O2 <=> C7H13-2D6OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4448 reaction('C7H14OOH2-6O2 <=> C7H13-1D6OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 4449 reaction('C7H14OOH3-1O2 <=> C7H13-1D3OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 4450 reaction('C7H14OOH3-2O2 <=> C7H13-1D3OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 4451 reaction('C7H14OOH3-4O2 <=> C7H13-3D5OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4452 reaction('C7H14OOH3-5O2 <=> C7H13-3D5OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4453 reaction('C7H14OOH3-5O2 <=> C7H13-2D5OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4454 reaction('C7H14OOH3-6O2 <=> C7H13-2D5OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4455 reaction('C7H14OOH3-6O2 <=> C7H13-1D5OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 4456 reaction('C7H14OOH3-7O2 <=> C7H13-1D5OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 4457 reaction('C7H14OOH4-1O2 <=> C7H13-1D4OOH + HO2', [3.870000e+07, 1.58, 28500.0]) # \AUTHOR: !\REF: # Reaction 4458 reaction('C7H14OOH4-2O2 <=> C7H13-1D4OOH + HO2', [3.605000e+09, 1.13, 30100.0]) # \AUTHOR: !\REF: # Reaction 4459 reaction('C7H14OOH4-2O2 <=> C7H13-2D4OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # Reaction 4460 reaction('C7H14OOH4-3O2 <=> C7H13-2D4OOH + HO2', [7.710000e+09, 1.01, 29362.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23B. O2QOOH=HOOPOOH \A \N \EA !REF: BASED ON:S. SHARMA, ET AL., J. PHYS. CHEM. A 2010, 114, 5689-5701 # ______________________________________________________________________________ # Reaction 4461 reaction('C7H14OOH1-2O2 <=> C7H13Q12-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4462 reaction('C7H14OOH1-2O2 <=> C7H13Q12-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4463 reaction('C7H14OOH1-2O2 <=> C7H13Q12-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4464 reaction('C7H14OOH1-2O2 <=> C7H13Q12-6', [1.300000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4465 reaction('C7H14OOH1-3O2 <=> C7H13Q13-2', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4466 reaction('C7H14OOH1-3O2 <=> C7H13Q13-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4467 reaction('C7H14OOH1-3O2 <=> C7H13Q13-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4468 reaction('C7H14OOH1-3O2 <=> C7H13Q13-6', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4469 reaction('C7H14OOH1-3O2 <=> C7H13Q13-7', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 4470 reaction('C7H14OOH1-4O2 <=> C7H13Q14-2', [1.407000e+11, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4471 reaction('C7H14OOH1-4O2 <=> C7H13Q14-3', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4472 reaction('C7H14OOH1-4O2 <=> C7H13Q14-5', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4473 reaction('C7H14OOH1-4O2 <=> C7H13Q14-6', [1.407000e+11, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4474 reaction('C7H14OOH1-4O2 <=> C7H13Q14-7', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 4475 reaction('C7H14OOH1-5O2 <=> C7H13Q15-2', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4476 reaction('C7H14OOH1-5O2 <=> C7H13Q15-3', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4477 reaction('C7H14OOH1-5O2 <=> C7H13Q15-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4478 reaction('C7H14OOH1-5O2 <=> C7H13Q15-6', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4479 reaction('C7H14OOH1-5O2 <=> C7H13Q15-7', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 4480 reaction('C7H14OOH2-1O2 <=> C7H13Q12-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 4481 reaction('C7H14OOH2-1O2 <=> C7H13Q12-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4482 reaction('C7H14OOH2-1O2 <=> C7H13Q12-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4483 reaction('C7H14OOH2-3O2 <=> C7H13Q23-1', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 4484 reaction('C7H14OOH2-3O2 <=> C7H13Q23-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4485 reaction('C7H14OOH2-3O2 <=> C7H13Q23-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4486 reaction('C7H14OOH2-3O2 <=> C7H13Q23-6', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4487 reaction('C7H14OOH2-3O2 <=> C7H13Q23-7', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 4488 reaction('C7H14OOH2-4O2 <=> C7H13Q24-1', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 4489 reaction('C7H14OOH2-4O2 <=> C7H13Q24-3', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4490 reaction('C7H14OOH2-4O2 <=> C7H13Q24-5', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4491 reaction('C7H14OOH2-4O2 <=> C7H13Q24-6', [1.407000e+11, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4492 reaction('C7H14OOH2-4O2 <=> C7H13Q24-7', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 4493 reaction('C7H14OOH2-5O2 <=> C7H13Q25-1', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # Reaction 4494 reaction('C7H14OOH2-5O2 <=> C7H13Q25-3', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4495 reaction('C7H14OOH2-5O2 <=> C7H13Q25-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4496 reaction('C7H14OOH2-5O2 <=> C7H13Q25-6', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4497 reaction('C7H14OOH2-5O2 <=> C7H13Q25-7', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 4498 reaction('C7H14OOH2-6O2 <=> C7H13Q26-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4499 reaction('C7H14OOH2-6O2 <=> C7H13Q26-3', [8.580000e+08, 0.9, 29500.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4500 reaction('C7H14OOH2-6O2 <=> C7H13Q26-3', [1.859000e+06, 1.2, 16600.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4501 reaction('C7H14OOH2-6O2 <=> C7H13Q26-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 4502 reaction('C7H14OOH3-1O2 <=> C7H13Q13-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 4503 reaction('C7H14OOH3-1O2 <=> C7H13Q13-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4504 reaction('C7H14OOH3-1O2 <=> C7H13Q13-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4505 reaction('C7H14OOH3-2O2 <=> C7H13Q23-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 4506 reaction('C7H14OOH3-2O2 <=> C7H13Q23-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4507 reaction('C7H14OOH3-2O2 <=> C7H13Q23-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4508 reaction('C7H14OOH3-2O2 <=> C7H13Q23-6', [1.300000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4509 reaction('C7H14OOH3-4O2 <=> C7H13Q34-1', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 4510 reaction('C7H14OOH3-4O2 <=> C7H13Q34-2', [1.407000e+11, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4511 reaction('C7H14OOH3-4O2 <=> C7H13Q34-5', [3.432000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4512 reaction('C7H14OOH3-4O2 <=> C7H13Q34-6', [1.407000e+11, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4513 reaction('C7H14OOH3-4O2 <=> C7H13Q34-7', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF: # Reaction 4514 reaction('C7H14OOH3-5O2 <=> C7H13Q35-1', [1.470000e+05, 1.5, 19900.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4515 reaction('C7H14OOH3-5O2 <=> C7H13Q35-2', [1.859000e+06, 1.2, 16600.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4516 reaction('C7H14OOH3-5O2 <=> C7H13Q35-4', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4517 reaction('C7H14OOH3-5O2 <=> C7H13Q35-2', [1.859000e+06, 1.2, 16600.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4518 reaction('C7H14OOH3-5O2 <=> C7H13Q35-1', [1.470000e+05, 1.5, 19900.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4519 reaction('C7H14OOH3-6O2 <=> C7H13Q25-6', [1.300000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4520 reaction('C7H14OOH3-6O2 <=> C7H13Q25-4', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4521 reaction('C7H14OOH3-6O2 <=> C7H13Q25-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4522 reaction('C7H14OOH3-6O2 <=> C7H13Q25-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 4523 reaction('C7H14OOH3-7O2 <=> C7H13Q15-4', [3.718000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4524 reaction('C7H14OOH3-7O2 <=> C7H13Q15-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 4525 reaction('C7H14OOH3-7O2 <=> C7H13Q15-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 4526 reaction('C7H14OOH4-1O2 <=> C7H13Q14-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: # Reaction 4527 reaction('C7H14OOH4-1O2 <=> C7H13Q14-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF: # Reaction 4528 reaction('C7H14OOH4-1O2 <=> C7H13Q14-5', [2.600000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4529 reaction('C7H14OOH4-2O2 <=> C7H13Q24-1', [2.110000e+11, 0.2, 34200.0]) # \AUTHOR: !\REF: # Reaction 4530 reaction('C7H14OOH4-2O2 <=> C7H13Q24-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4531 reaction('C7H14OOH4-2O2 <=> C7H13Q24-5', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4532 reaction('C7H14OOH4-2O2 <=> C7H13Q24-6', [1.300000e+06, 1.0, 18200.0]) # \AUTHOR: !\REF: # Reaction 4533 reaction('C7H14OOH4-3O2 <=> C7H13Q34-1', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF: # Reaction 4534 reaction('C7H14OOH4-3O2 <=> C7H13Q34-2', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF: # Reaction 4535 reaction('C7H14OOH4-3O2 <=> C7H13Q34-5', [7.033000e+10, 0.2, 18500.0]) # \AUTHOR: !\REF: # Reaction 4536 reaction('C7H14OOH4-3O2 <=> C7H13Q34-6', [1.859000e+06, 1.2, 16600.0]) # \AUTHOR: !\REF: # Reaction 4537 reaction('C7H14OOH4-3O2 <=> C7H13Q34-7', [1.470000e+05, 1.5, 19900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \23C. HOOPOOH_DECOMPOSITION \A \N \EA !REF: ANALOGY TO QOOH DECOMPOSITION # ______________________________________________________________________________ # Reaction 4538 reaction('C7H13Q12-3 => NC5H10CHO-1 + CH2O2H + OH', [3.081000e+13, 0.0, 55888.8]) # \AUTHOR: !\REF: # Reaction 4539 reaction('C7H13Q12-4 => C5H10-1 + HO2CH2CHO + OH', [3.081000e+13, 0.0, 3964.8]) # \AUTHOR: !\REF: # Reaction 4540 reaction('C7H13Q12-5 <=> C4H8-1 + C3H51-2,3OOH', [1.392000e+14, 0.0, 26025.1]) # \AUTHOR: !\REF: # Reaction 4541 reaction('C7H13Q13-4 => C2H4O2H + PC4H8CHO-1 + OH', [1.392000e+14, 0.0, 47820.9]) # \AUTHOR: !\REF: # Reaction 4542 reaction('C7H13Q13-5 => C3KET13 + C4H8-1 + OH', [3.081000e+13, 0.0, 24276.4]) # \AUTHOR: !\REF: # Reaction 4543 reaction('C7H13Q13-6 => C4H71-4OOH + C3H6 + HO2', [1.392000e+14, 0.0, 28415.1]) # \AUTHOR: !\REF: # Reaction 4544 reaction('C7H13Q14-2 => AC3H5OOH + NC3H7CHO + OH', [3.081000e+13, 0.0, 26500.4]) # \AUTHOR: !\REF: # Reaction 4545 reaction('C7H13Q14-3 => C6H11-1D3OOH + CH2O + OH', [3.081000e+13, 0.0, 28968.4]) # \AUTHOR: !\REF: # Reaction 4546 reaction('C7H13Q14-6 => NC4KET14 + C3H6 + OH', [3.081000e+13, 0.0, 24774.4]) # \AUTHOR: !\REF: # Reaction 4547 reaction('C7H13Q14-7 <=> C5H91-2,5OOH + C2H4', [1.392000e+14, 0.0, 27547.1]) # \AUTHOR: !\REF: # Reaction 4548 reaction('C7H13Q15-2 <=> AC3H5OOH + C4H8OOH2-1', [1.392000e+14, 0.0, 31443.6]) # \AUTHOR: !\REF: # Reaction 4549 reaction('C7H13Q15-3 => C6H11-1D4OOH + CH2O + OH', [3.081000e+13, 0.0, 27330.6]) # \AUTHOR: !\REF: # Reaction 4550 reaction('C7H13Q15-3 => C4H71-4OOH + C2H5CHO + OH', [3.081000e+13, 0.0, 24886.9]) # \AUTHOR: !\REF: # Reaction 4551 reaction('C7H13Q15-4 <=> C2H4O2H + C5H91-3OOH', [1.392000e+14, 0.0, 27615.6]) # \AUTHOR: !\REF: # Reaction 4552 reaction('C7H13Q15-7 => NC5KET15 + C2H4 + OH', [3.081000e+13, 0.0, 24062.5]) # \AUTHOR: !\REF: # Reaction 4553 reaction('C7H13Q23-1 => CH2CHO + PC4H9CHO + 2 OH', [3.081000e+13, 0.0, 31595.2]) # \AUTHOR: !\REF: # Reaction 4554 reaction('C7H13Q23-4 => CH3CHO + PC4H8CHO-1 + 2 OH', [3.081000e+13, 0.0, 31428.9]) # \AUTHOR: !\REF: # Reaction 4555 reaction('C7H13Q23-5 => C3KET12 + C4H8-1 + OH', [3.081000e+13, 0.0, 24032.6]) # \AUTHOR: !\REF: # Reaction 4556 reaction('C7H13Q23-6 => C4H71-3OOH + C3H6 + HO2', [1.392000e+14, 0.0, 28415.1]) # \AUTHOR: !\REF: # Reaction 4557 reaction('C7H13Q24-1 => CH2CHO + C5H10OOH2-1 + OH', [1.392000e+14, 0.0, 48655.8]) # \AUTHOR: !\REF: # Reaction 4558 reaction('C7H13Q24-6 => NC4KET13 + C3H6 + OH', [3.081000e+13, 0.0, 24774.4]) # \AUTHOR: !\REF: # Reaction 4559 reaction('C7H13Q24-7 <=> C5H91-2,4OOH + C2H4', [1.392000e+14, 0.0, 27863.4]) # \AUTHOR: !\REF: # Reaction 4560 reaction('C7H13Q25-3 => C2H5CHO + C4H71-3OOH + OH', [3.081000e+13, 0.0, 24865.7]) # \AUTHOR: !\REF: # Reaction 4561 reaction('C7H13Q25-4 => CH3CHO + C5H91-3OOH + OH', [3.081000e+13, 0.0, 24638.9]) # \AUTHOR: !\REF: # Reaction 4562 reaction('C7H13Q25-7 => NC5KET14 + C2H4 + OH', [3.081000e+13, 0.0, 24242.7]) # \AUTHOR: !\REF: # Reaction 4563 reaction('C7H13Q26-3 <=> C4H71-3OOH + C3H6OOH2-1', [1.392000e+14, 0.0, 27931.8]) # \AUTHOR: !\REF: # Reaction 4564 reaction('C7H13Q26-4 => CH3CHO + C5H91-4OOH + OH', [3.081000e+13, 0.0, 24840.3]) # \AUTHOR: !\REF: # Reaction 4565 reaction('C7H13Q34-1 => NC5KET12 + C2H4 + OH', [3.081000e+13, 0.0, 25467.1]) # \AUTHOR: !\REF: # Reaction 4566 reaction('C7H13Q34-2 => CH3CHCHO + NC3H7CHO + 2 OH', [3.081000e+13, 0.0, 31087.6]) # \AUTHOR: !\REF: # Reaction 4567 reaction('C7H13Q34-5 => C2H5CHO + C3H6CHO-3 + 2 OH', [3.081000e+13, 0.0, 31676.9]) # \AUTHOR: !\REF: # Reaction 4568 reaction('C7H13Q34-6 => NC4KET12 + C3H6 + OH', [3.081000e+13, 0.0, 26528.9]) # \AUTHOR: !\REF: # Reaction 4569 reaction('C7H13Q34-7 <=> C5H91-2,3OOH + C2H4', [1.392000e+14, 0.0, 27863.4]) # \AUTHOR: !\REF: # Reaction 4570 reaction('C7H13Q35-1 => NC5KET13 + C2H4 + OH', [3.081000e+13, 0.0, 24242.7]) # \AUTHOR: !\REF: # Reaction 4571 reaction('C7H13Q35-2 => CH3CHCHO + C4H8OOH2-1 + OH', [1.392000e+14, 0.0, 47783.7]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24. KET_DECOMPOSITION \A \N \EA !REF: ESTIMATED # ______________________________________________________________________________ # Reaction 4572 reaction('C7KET12 <=> C7KET12O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4573 reaction('C7KET13 <=> C7KET13O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4574 reaction('C7KET14 <=> C7KET14O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4575 reaction('C7KET15 <=> C7KET15O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4576 reaction('C7KET21 <=> C7KET21O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 4577 reaction('C7KET23 <=> C7KET23O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4578 reaction('C7KET24 <=> C7KET24O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4579 reaction('C7KET25 <=> C7KET25O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4580 reaction('C7KET26 <=> C7KET26O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4581 reaction('C7KET31 <=> C7KET31O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 4582 reaction('C7KET32 <=> C7KET32O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4583 reaction('C7KET34 <=> C7KET34O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4584 reaction('C7KET35 <=> C7KET35O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4585 reaction('C7KET36 <=> C7KET36O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4586 reaction('C7KET37 <=> C7KET37O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 4587 reaction('C7KET41 <=> C7KET41O + OH', [1.500000e+16, 0.0, 42300.0]) # \AUTHOR: !\REF: # Reaction 4588 reaction('C7KET42 <=> C7KET42O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4589 reaction('C7KET43 <=> C7KET43O + OH', [1.050000e+16, 0.0, 41900.0]) # \AUTHOR: !\REF: # Reaction 4590 reaction('C7KET12O <=> NC5H11CHO + HCO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4591 reaction('C7KET13O <=> PC4H9CHO + CH2CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4592 reaction('C7KET14O <=> NC3H7CHO + CH2CH2CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4593 reaction('C7KET15O <=> C2H5CHO + C3H6CHO-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4594 reaction('C7KET21O <=> CH2O + NC5H11CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4595 reaction('C7KET23O <=> PC4H9CHO + CH3CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4596 reaction('C7KET24O <=> NC3H7CHO + CH3COCH2', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4597 reaction('C7KET25O <=> C2H5CHO + CH2CH2COCH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4598 reaction('C7KET26O <=> CH3CHO + CH2CH2CH2COCH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4599 reaction('C7KET31O <=> CH2O + C6Y2-1J', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4600 reaction('C7KET32O <=> CH3CHO + PC4H9CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4601 reaction('C7KET34O <=> NC3H7CHO + C2H5CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4602 reaction('C7KET35O <=> C2H5CHO + C2H5COCH2', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4603 reaction('C7KET36O <=> CH3CHO + CH2CH2COC2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4604 reaction('C7KET37O <=> C6Y3-6J + CH2O', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4605 reaction('C7KET41O <=> C6Y3-1J + CH2O', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4606 reaction('C7KET42O <=> CH3CHO + NC3H7COCH2', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4607 reaction('C7KET43O <=> C2H5CHO + NC3H7CO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24A. HOOPOOH=EROOH+HO2 \A \N \EA !REF: ANALOGY TO QOOH=E+HO2 # ______________________________________________________________________________ # Reaction 4608 reaction('C7H13Q12-3 <=> C7H13-2D1OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4609 reaction('C7H13Q13-2 <=> C7H13-1D3OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 4610 reaction('C7H13Q13-2 <=> C7H13-2D1OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4611 reaction('C7H13Q13-4 <=> C7H13-3D1OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4612 reaction('C7H13Q14-2 <=> C7H13-1D4OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 4613 reaction('C7H13Q14-3 <=> C7H13-3D1OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4614 reaction('C7H13Q14-5 <=> C7H13-3D7OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4615 reaction('C7H13Q15-2 <=> C7H13-1D5OOH + HO2', [5.630000e+09, 0.97, 15000.0]) # \AUTHOR: !\REF: # Reaction 4616 reaction('C7H13Q15-4 <=> C7H13-3D7OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4617 reaction('C7H13Q15-6 <=> C7H13-2D7OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4618 reaction('C7H13Q23-1 <=> C7H13-1D3OOH + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 4619 reaction('C7H13Q23-4 <=> C7H13-3D2OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4620 reaction('C7H13Q24-1 <=> C7H13-1D4OOH + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 4621 reaction('C7H13Q24-3 <=> C7H13-2D4OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4622 reaction('C7H13Q24-3 <=> C7H13-3D2OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4623 reaction('C7H13Q24-5 <=> C7H13-3D6OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4624 reaction('C7H13Q25-1 <=> C7H13-1D5OOH + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 4625 reaction('C7H13Q25-3 <=> C7H13-2D5OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4626 reaction('C7H13Q25-4 <=> C7H13-3D6OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4627 reaction('C7H13Q25-6 <=> C7H13-2D6OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4628 reaction('C7H13Q26-1 <=> C7H13-1D6OOH + HO2', [1.780000e+12, 0.24, 15700.0]) # \AUTHOR: !\REF: # Reaction 4629 reaction('C7H13Q26-3 <=> C7H13-2D6OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4630 reaction('C7H13Q34-2 <=> C7H13-2D4OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4631 reaction('C7H13Q34-5 <=> C7H13-3D5OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4632 reaction('C7H13Q35-2 <=> C7H13-2D5OOH + HO2', [3.500000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # Reaction 4633 reaction('C7H13Q35-4 <=> C7H13-3D5OOH + HO2', [7.000000e+11, 0.37, 14900.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24B. EROOH_DECOMPOSITION \A \N \EA !REF: ESTIMATED # ______________________________________________________________________________ # Reaction 4634 reaction('C7H13-1D3OOH => C2H3CHO + PC4H9 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4635 reaction('C7H13-1D4OOH => C3H5-A + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4636 reaction('C7H13-1D5OOH => C4H71-4 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4637 reaction('C7H13-1D6OOH => C5H91-5 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4638 reaction('C7H13-2D1OOH => C2H2 + PC4H9 + CH2O2H', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4639 reaction('C7H13-2D4OOH => SC3H5CHO + NC3H7 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4640 reaction('C7H13-2D5OOH => C4H71-3 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4641 reaction('C7H13-2D6OOH => C5H92-5 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4642 reaction('C7H13-2D7OOH => C6H112-6 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4643 reaction('C7H13-3D1OOH => C6H111-3 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4644 reaction('C7H13-3D2OOH => C6D2Y1 + CH3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4645 reaction('C7H13-3D5OOH => C5D2Y1 + C2H5 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4646 reaction('C7H13-3D6OOH => C5H91-3 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4647 reaction('C7H13-3D7OOH => C6H113-1 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24C. HOOPOOH=CETH-OOH+OH \A \N \EA !REF: ANALOGY TO QOOH=CETH+OH # ______________________________________________________________________________ # Reaction 4648 reaction('C7H13Q12-3 <=> C7H13O13-2OOH + OH', [3.170000e+11, 0.0, 18002.9]) # \AUTHOR: !\REF: # Reaction 4649 reaction('C7H13Q12-3 <=> C7H13O23-1OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4650 reaction('C7H13Q12-4 <=> C7H13O14-2OOH + OH', [2.770000e+10, 0.0, 11501.1]) # \AUTHOR: !\REF: # Reaction 4651 reaction('C7H13Q12-4 <=> C7H13O24-1OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4652 reaction('C7H13Q12-5 <=> C7H13O15-2OOH + OH', [5.200000e+09, 0.0, 11137.0]) # \AUTHOR: !\REF: # Reaction 4653 reaction('C7H13Q12-5 <=> C7H13O25-1OOH + OH', [2.770000e+10, 0.0, 10489.7]) # \AUTHOR: !\REF: # Reaction 4654 reaction('C7H13Q12-6 <=> C7H13O26-1OOH + OH', [5.200000e+09, 0.0, 11128.8]) # \AUTHOR: !\REF: # Reaction 4655 reaction('C7H13Q13-2 <=> C7H13O12-3OOH + OH', [1.775000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 4656 reaction('C7H13Q13-2 <=> C7H13O23-1OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4657 reaction('C7H13Q13-4 <=> C7H13O14-3OOH + OH', [2.770000e+10, 0.0, 11067.8]) # \AUTHOR: !\REF: # Reaction 4658 reaction('C7H13Q13-4 <=> C7H13O34-1OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4659 reaction('C7H13Q13-5 <=> C7H13O15-3OOH + OH', [5.200000e+09, 0.0, 11137.0]) # \AUTHOR: !\REF: # Reaction 4660 reaction('C7H13Q13-5 <=> C7H13O35-1OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4661 reaction('C7H13Q13-6 <=> C7H13O25-7OOH + OH', [2.770000e+10, 0.0, 11489.7]) # \AUTHOR: !\REF: # Reaction 4662 reaction('C7H13Q13-7 <=> C7H13O15-7OOH + OH', [5.200000e+09, 0.0, 11907.9]) # \AUTHOR: !\REF: # Reaction 4663 reaction('C7H13Q14-2 <=> C7H13O12-4OOH + OH', [1.775000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 4664 reaction('C7H13Q14-2 <=> C7H13O24-1OOH + OH', [3.170000e+11, 0.0, 16995.3]) # \AUTHOR: !\REF: # Reaction 4665 reaction('C7H13Q14-3 <=> C7H13O13-4OOH + OH', [3.170000e+11, 0.0, 18002.9]) # \AUTHOR: !\REF: # Reaction 4666 reaction('C7H13Q14-3 <=> C7H13O34-1OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4667 reaction('C7H13Q14-5 <=> C7H13O15-4OOH + OH', [5.200000e+09, 0.0, 10825.4]) # \AUTHOR: !\REF: # Reaction 4668 reaction('C7H13Q14-5 <=> C7H13O34-7OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4669 reaction('C7H13Q14-6 <=> C7H13O24-7OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4670 reaction('C7H13Q14-7 <=> C7H13O14-7OOH + OH', [2.770000e+10, 0.0, 12572.8]) # \AUTHOR: !\REF: # Reaction 4671 reaction('C7H13Q15-2 <=> C7H13O12-5OOH + OH', [1.775000e+12, 0.0, 13376.0]) # \AUTHOR: !\REF: # Reaction 4672 reaction('C7H13Q15-2 <=> C7H13O25-1OOH + OH', [2.770000e+10, 0.0, 11056.4]) # \AUTHOR: !\REF: # Reaction 4673 reaction('C7H13Q15-3 <=> C7H13O13-5OOH + OH', [3.170000e+11, 0.0, 18291.7]) # \AUTHOR: !\REF: # Reaction 4674 reaction('C7H13Q15-3 <=> C7H13O35-1OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4675 reaction('C7H13Q15-4 <=> C7H13O14-5OOH + OH', [2.770000e+10, 0.0, 11067.8]) # \AUTHOR: !\REF: # Reaction 4676 reaction('C7H13Q15-4 <=> C7H13O34-7OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4677 reaction('C7H13Q15-6 <=> C7H13O23-7OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4678 reaction('C7H13Q15-7 <=> C7H13O13-7OOH + OH', [3.170000e+11, 0.0, 19006.2]) # \AUTHOR: !\REF: # Reaction 4679 reaction('C7H13Q23-1 <=> C7H13O12-3OOH + OH', [1.775000e+12, 0.0, 15033.9]) # \AUTHOR: !\REF: # Reaction 4680 reaction('C7H13Q23-1 <=> C7H13O13-2OOH + OH', [3.170000e+11, 0.0, 19044.2]) # \AUTHOR: !\REF: # Reaction 4681 reaction('C7H13Q23-4 <=> C7H13O24-3OOH + OH', [3.170000e+11, 0.0, 16995.3]) # \AUTHOR: !\REF: # Reaction 4682 reaction('C7H13Q23-4 <=> C7H13O34-2OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4683 reaction('C7H13Q23-5 <=> C7H13O25-3OOH + OH', [2.770000e+10, 0.0, 11489.7]) # \AUTHOR: !\REF: # Reaction 4684 reaction('C7H13Q23-5 <=> C7H13O35-2OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4685 reaction('C7H13Q23-6 <=> C7H13O26-3OOH + OH', [5.200000e+09, 0.0, 11128.8]) # \AUTHOR: !\REF: # Reaction 4686 reaction('C7H13Q23-6 <=> C7H13O25-6OOH + OH', [2.770000e+10, 0.0, 11489.7]) # \AUTHOR: !\REF: # Reaction 4687 reaction('C7H13Q23-7 <=> C7H13O15-6OOH + OH', [5.200000e+09, 0.0, 11907.9]) # \AUTHOR: !\REF: # Reaction 4688 reaction('C7H13Q24-1 <=> C7H13O12-4OOH + OH', [1.775000e+12, 0.0, 15033.9]) # \AUTHOR: !\REF: # Reaction 4689 reaction('C7H13Q24-1 <=> C7H13O14-2OOH + OH', [2.770000e+10, 0.0, 12629.8]) # \AUTHOR: !\REF: # Reaction 4690 reaction('C7H13Q24-3 <=> C7H13O23-4OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4691 reaction('C7H13Q24-3 <=> C7H13O34-2OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4692 reaction('C7H13Q24-5 <=> C7H13O25-4OOH + OH', [2.770000e+10, 0.0, 11056.4]) # \AUTHOR: !\REF: # Reaction 4693 reaction('C7H13Q24-5 <=> C7H13O34-6OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4694 reaction('C7H13Q24-6 <=> C7H13O26-4OOH + OH', [5.200000e+09, 0.0, 11128.8]) # \AUTHOR: !\REF: # Reaction 4695 reaction('C7H13Q24-6 <=> C7H13O24-6OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4696 reaction('C7H13Q24-7 <=> C7H13O14-6OOH + OH', [2.770000e+10, 0.0, 12572.8]) # \AUTHOR: !\REF: # Reaction 4697 reaction('C7H13Q25-1 <=> C7H13O12-5OOH + OH', [1.775000e+12, 0.0, 15033.9]) # \AUTHOR: !\REF: # Reaction 4698 reaction('C7H13Q25-1 <=> C7H13O15-2OOH + OH', [5.200000e+09, 0.0, 11948.9]) # \AUTHOR: !\REF: # Reaction 4699 reaction('C7H13Q25-3 <=> C7H13O23-5OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4700 reaction('C7H13Q25-3 <=> C7H13O35-2OOH + OH', [3.170000e+11, 0.0, 16995.3]) # \AUTHOR: !\REF: # Reaction 4701 reaction('C7H13Q25-4 <=> C7H13O24-5OOH + OH', [3.170000e+11, 0.0, 16995.3]) # \AUTHOR: !\REF: # Reaction 4702 reaction('C7H13Q25-4 <=> C7H13O34-6OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4703 reaction('C7H13Q25-6 <=> C7H13O26-3OOH + OH', [5.200000e+09, 0.0, 10817.2]) # \AUTHOR: !\REF: # Reaction 4704 reaction('C7H13Q25-6 <=> C7H13O23-6OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4705 reaction('C7H13Q25-7 <=> C7H13O13-6OOH + OH', [3.170000e+11, 0.0, 19006.2]) # \AUTHOR: !\REF: # Reaction 4706 reaction('C7H13Q26-1 <=> C7H13O12-6OOH + OH', [1.775000e+12, 0.0, 15033.9]) # \AUTHOR: !\REF: # Reaction 4707 reaction('C7H13Q26-3 <=> C7H13O23-6OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4708 reaction('C7H13Q26-3 <=> C7H13O25-6OOH + OH', [2.770000e+10, 0.0, 11056.4]) # \AUTHOR: !\REF: # Reaction 4709 reaction('C7H13Q26-4 <=> C7H13O24-6OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4710 reaction('C7H13Q34-1 <=> C7H13O13-4OOH + OH', [3.170000e+11, 0.0, 19006.2]) # \AUTHOR: !\REF: # Reaction 4711 reaction('C7H13Q34-1 <=> C7H13O14-3OOH + OH', [2.770000e+10, 0.0, 12572.8]) # \AUTHOR: !\REF: # Reaction 4712 reaction('C7H13Q34-2 <=> C7H13O23-4OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4713 reaction('C7H13Q34-2 <=> C7H13O24-3OOH + OH', [3.170000e+11, 0.0, 16995.3]) # \AUTHOR: !\REF: # Reaction 4714 reaction('C7H13Q34-5 <=> C7H13O35-4OOH + OH', [3.170000e+11, 0.0, 16995.3]) # \AUTHOR: !\REF: # Reaction 4715 reaction('C7H13Q34-5 <=> C7H13O34-5OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4716 reaction('C7H13Q34-6 <=> C7H13O25-4OOH + OH', [2.770000e+10, 0.0, 11489.7]) # \AUTHOR: !\REF: # Reaction 4717 reaction('C7H13Q34-6 <=> C7H13O24-5OOH + OH', [3.170000e+11, 0.0, 17284.1]) # \AUTHOR: !\REF: # Reaction 4718 reaction('C7H13Q34-7 <=> C7H13O15-4OOH + OH', [5.200000e+09, 0.0, 11907.9]) # \AUTHOR: !\REF: # Reaction 4719 reaction('C7H13Q34-7 <=> C7H13O14-5OOH + OH', [2.770000e+10, 0.0, 12572.8]) # \AUTHOR: !\REF: # Reaction 4720 reaction('C7H13Q35-1 <=> C7H13O13-5OOH + OH', [3.170000e+11, 0.0, 19006.2]) # \AUTHOR: !\REF: # Reaction 4721 reaction('C7H13Q35-1 <=> C7H13O15-3OOH + OH', [5.200000e+09, 0.0, 11907.9]) # \AUTHOR: !\REF: # Reaction 4722 reaction('C7H13Q35-2 <=> C7H13O23-5OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # Reaction 4723 reaction('C7H13Q35-2 <=> C7H13O25-3OOH + OH', [2.770000e+10, 0.0, 11056.4]) # \AUTHOR: !\REF: # Reaction 4724 reaction('C7H13Q35-4 <=> C7H13O34-5OOH + OH', [1.775000e+12, 0.0, 13363.9]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \24D. CETH-OOH_DECOMPOSITION \A \N \EA !REF: ESTIMATED # ______________________________________________________________________________ # Reaction 4725 reaction('C7H13O12-3OOH => CH2CHO + PC4H9CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4726 reaction('C7H13O12-4OOH => C3H5O + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4727 reaction('C7H13O12-5OOH => C4H7O12-4 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4728 reaction('C7H13O12-6OOH => C5H9O12-5 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4729 reaction('C7H13O13-2OOH => CH2CHO + PC4H9CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4730 reaction('C7H13O13-4OOH => CH2CH2CHO + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4731 reaction('C7H13O13-5OOH => C4H7O13-4 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4732 reaction('C7H13O13-6OOH => C5H9O13-5 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4733 reaction('C7H13O13-7OOH => C6H11O13-6 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4734 reaction('C7H13O14-2OOH => CH2O + NC5H10CHO-2 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4735 reaction('C7H13O14-3OOH => CH2CH2CHO + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4736 reaction('C7H13O14-5OOH => C3H6CHO-1 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4737 reaction('C7H13O14-6OOH => C5H9O14-5 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4738 reaction('C7H13O14-7OOH => C6H11O14-6 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4739 reaction('C7H13O15-2OOH => CH2O + NC5H10CHO-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4740 reaction('C7H13O15-3OOH => C4H8-1 + C3Y1-3OR + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4741 reaction('C7H13O15-4OOH => C3H6CHO-1 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4742 reaction('C7H13O15-6OOH => PC4H8CHO-4 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4743 reaction('C7H13O15-7OOH => C6H11O15-6 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4744 reaction('C7H13O23-1OOH => CH2O + NC5H10CHO-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4745 reaction('C7H13O23-4OOH => CH3CHCHO + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4746 reaction('C7H13O23-5OOH => C4H7O23-1 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4747 reaction('C7H13O23-6OOH => C5H9O23-5 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4748 reaction('C7H13O23-7OOH => C6H11O23-6 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4749 reaction('C7H13O24-1OOH => CH2O + NC5H10CHO-2 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4750 reaction('C7H13O24-3OOH => CH3CHCHO + NC3H7CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4751 reaction('C7H13O24-5OOH => C3H6CHO-2 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4752 reaction('C7H13O24-6OOH => C5H9O24-1 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4753 reaction('C7H13O24-7OOH => C6H11O24-6 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4754 reaction('C7H13O25-1OOH => CH2O + NC5H10CHO-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4755 reaction('C7H13O25-3OOH => CH3CHO + PC4H8CHO-2 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4756 reaction('C7H13O25-4OOH => C3H6CHO-2 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4757 reaction('C7H13O25-6OOH => PC4H8CHO-3 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4758 reaction('C7H13O25-7OOH => C6H11-1D5O + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4759 reaction('C7H13O26-1OOH => CH2O + NC5H10CHO-4 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4760 reaction('C7H13O26-3OOH => CH3CHO + PC4H8CHO-3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4761 reaction('C7H13O26-4OOH => C3H6 + C4Y1-3OR + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4762 reaction('C7H13O34-1OOH => C6H11O23-1 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4763 reaction('C7H13O34-2OOH => CH3CHO + PC4H8CHO-1 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4764 reaction('C7H13O34-5OOH => C3H6CHO-3 + C2H5CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4765 reaction('C7H13O34-6OOH => C5H9O23-1 + CH3CHO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4766 reaction('C7H13O34-7OOH => C6H11O34-1 + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4767 reaction('C7H13O35-1OOH => CH2O + C6H11O24-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: # Reaction 4768 reaction('C7H13O35-2OOH => CH3CHO + PC4H8CHO-2 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # Reaction 4769 reaction('C7H13O35-4OOH => C2H5CHO + C3H6CHO-1 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \25. CETH_DECOMPOSTION \A \N \EA !REF: ANOLOGY TO N-HEXANE # ______________________________________________________________________________ # Reaction 4770 reaction('C7H14O1-2 + OH => CH2CO + C5H11-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4771 reaction('C7H14O1-2 + OH => C2H3CHO + PC4H9 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4772 reaction('C7H14O1-3 + OH => C2H4 + PC4H9CO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4773 reaction('C7H14O1-3 + OH => HCO + C6H12-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4774 reaction('C7H14O1-4 + OH => NC3H7COCH2 + C2H4 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4775 reaction('C7H14O1-4 + OH => CH2CHO + C5H10-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4776 reaction('C7H14O1-5 + OH => CH2CH2CHO + C4H8-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4777 reaction('C7H14O1-5 + OH => CH2CH2COC2H5 + C2H4 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4778 reaction('C7H14O2-3 + OH => C2H3COCH3 + NC3H7 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4779 reaction('C7H14O2-3 + OH => PC4H9CO + C2H4 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4780 reaction('C7H14O2-4 + OH => C3H6 + NC3H7CO + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4781 reaction('C7H14O2-4 + OH => CH3CO + C5H10-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4782 reaction('C7H14O2-5 + OH => C2H5COCH2 + C3H6 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4783 reaction('C7H14O2-5 + OH => CH3COCH2 + C4H8-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4784 reaction('C7H14O2-6 + OH => C3H6 + CH2CH2COCH3 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4785 reaction('C7H14O3-4 + OH => C2H5 + NC53ONE-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4786 reaction('C7H14O3-4 + OH => C2H5CHCO + NC3H7 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4787 reaction('C7H14O3-5 + OH => C2H5CO + C4H8-1 + H2O', [2.500000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4788 reaction('C7H14O1-2 + HO2 => CH2CO + C5H11-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4789 reaction('C7H14O1-2 + HO2 => C2H3CHO + PC4H9 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4790 reaction('C7H14O1-3 + HO2 => C2H4 + PC4H9CO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4791 reaction('C7H14O1-3 + HO2 => HCO + C6H12-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4792 reaction('C7H14O1-4 + HO2 => NC3H7COCH2 + C2H4 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4793 reaction('C7H14O1-4 + HO2 => CH2CHO + C5H10-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4794 reaction('C7H14O1-5 + HO2 => CH2CH2CHO + C4H8-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4795 reaction('C7H14O1-5 + HO2 => CH2CH2COC2H5 + C2H4 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4796 reaction('C7H14O2-3 + HO2 => C2H3COCH3 + NC3H7 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4797 reaction('C7H14O2-3 + HO2 => PC4H9CO + C2H4 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4798 reaction('C7H14O2-4 + HO2 => C3H6 + NC3H7CO + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4799 reaction('C7H14O2-4 + HO2 => CH3CO + C5H10-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4800 reaction('C7H14O2-5 + HO2 => C2H5COCH2 + C3H6 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4801 reaction('C7H14O2-5 + HO2 => CH3COCH2 + C4H8-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4802 reaction('C7H14O2-6 + HO2 => C3H6 + CH2CH2COCH3 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4803 reaction('C7H14O3-4 + HO2 => C2H5 + NC53ONE-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4804 reaction('C7H14O3-4 + HO2 => C2H5CHCO + NC3H7 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # Reaction 4805 reaction('C7H14O3-5 + HO2 => C2H5CO + C4H8-1 + H2O2', [5.000000e+12, 0.0, 17700.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \X1. DIONE_FORMATION \A \N \EA !REF: # ______________________________________________________________________________ # Reaction 4806 reaction('C7KET24 => H2O + C7Y24', [1.280000e+07, 2.25, 44950.0]) # \AUTHOR: !\REF: # Reaction 4807 reaction('C7KET13 => H2O + C7Y13', [1.280000e+07, 2.25, 44950.0]) # \AUTHOR: !\REF: # Reaction 4808 reaction('C7KET42 => H2O + C7Y24', [1.280000e+07, 2.25, 44950.0]) # \AUTHOR: !\REF: # Reaction 4809 reaction('C7KET35 => H2O + C7Y35', [1.280000e+07, 2.25, 44950.0]) # \AUTHOR: !\REF: # Reaction 4810 reaction('C7KET24O => C7Y24 + H', [2.430000e+09, 1.42, 19380.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4811 reaction('C7KET13O => C7Y13 + H', [2.430000e+09, 1.42, 19380.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4812 reaction('C7KET42O => C7Y24 + H', [2.430000e+09, 1.42, 19380.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4813 reaction('C7KET35O => C7Y35 + H', [2.430000e+09, 1.42, 19380.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4814 reaction('C7KET24O => C7Y24 + H', [7.492000e+01, 3.49, 19800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4815 reaction('C7KET13O => C7Y13 + H', [7.492000e+01, 3.49, 19800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4816 reaction('C7KET42O => C7Y24 + H', [7.492000e+01, 3.49, 19800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4817 reaction('C7KET35O => C7Y35 + H', [7.492000e+01, 3.49, 19800.0], options='duplicate') # \AUTHOR: !\REF: # Reaction 4818 reaction('C7KET24O + O2 => C7Y24 + HO2', [9.040000e+09, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4819 reaction('C7KET13O + O2 => C7Y13 + HO2', [9.040000e+09, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4820 reaction('C7KET42O + O2 => C7Y24 + HO2', [9.040000e+09, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4821 reaction('C7KET35O + O2 => C7Y35 + HO2', [9.040000e+09, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 4822 reaction('C7KET24 + OH => H2O + OH + C7Y24', [1.190000e+10, 0.0, 1680.0]) # \AUTHOR: !\REF: # Reaction 4823 reaction('C7KET13 + OH => H2O + OH + C7Y13', [1.190000e+10, 0.0, 1680.0]) # \AUTHOR: !\REF: # Reaction 4824 reaction('C7KET42 + OH => H2O + OH + C7Y24', [1.190000e+10, 0.0, 1680.0]) # \AUTHOR: !\REF: # Reaction 4825 reaction('C7KET35 + OH => H2O + OH + C7Y35', [1.190000e+10, 0.0, 1680.0]) # \AUTHOR: !\REF: # Reaction 4826 reaction('C7KET13 => HOCHO + C6Y2', [1.700000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 4827 reaction('C7KET13 => CH3COOH + PC4H9CHO', [5.100000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 4828 reaction('C7KET24 => CH3COOH + NC3H7COCH3', [1.700000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 4829 reaction('C7KET35 => C2H5COOH + C2H5COCH3', [3.400000e+05, 1.13, 26100.0]) # \AUTHOR: !\REF: # Reaction 4830 reaction('CH3CO + PC4H9 <=> C6Y2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \X2. O2QOOH+R'=OQOOH+R'O,ETC \A \N \EA !REF: # ______________________________________________________________________________ # Reaction 4831 reaction('C7H14OOH1-2O2 + CH3 => CH3O + C7H14OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4832 reaction('C7H14OOH1-3O2 + CH3 => CH3O + C7H14OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4833 reaction('C7H14OOH1-4O2 + CH3 => CH3O + C7H14OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4834 reaction('C7H14OOH1-5O2 + CH3 => CH3O + C7H14OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4835 reaction('C7H14OOH2-1O2 + CH3 => CH3O + C7H14OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4836 reaction('C7H14OOH2-3O2 + CH3 => CH3O + C7H14OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4837 reaction('C7H14OOH2-4O2 + CH3 => CH3O + C7H14OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4838 reaction('C7H14OOH2-5O2 + CH3 => CH3O + C7H14OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4839 reaction('C7H14OOH2-6O2 + CH3 => CH3O + C7H14OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4840 reaction('C7H14OOH3-1O2 + CH3 => CH3O + C7H14OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4841 reaction('C7H14OOH3-2O2 + CH3 => CH3O + C7H14OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4842 reaction('C7H14OOH3-4O2 + CH3 => CH3O + C7H14OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4843 reaction('C7H14OOH3-5O2 + CH3 => CH3O + C7H14OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4844 reaction('C7H14OOH3-6O2 + CH3 => CH3O + C7H14OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4845 reaction('C7H14OOH3-7O2 + CH3 => CH3O + C7H14OOH3-7O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4846 reaction('C7H14OOH4-1O2 + CH3 => CH3O + C7H14OOH4-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4847 reaction('C7H14OOH4-2O2 + CH3 => CH3O + C7H14OOH4-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4848 reaction('C7H14OOH4-3O2 + CH3 => CH3O + C7H14OOH4-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4849 reaction('C7H14OOH1-2O2 + C2H5 => C2H5O + C7H14OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4850 reaction('C7H14OOH1-3O2 + C2H5 => C2H5O + C7H14OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4851 reaction('C7H14OOH1-4O2 + C2H5 => C2H5O + C7H14OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4852 reaction('C7H14OOH1-5O2 + C2H5 => C2H5O + C7H14OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4853 reaction('C7H14OOH2-1O2 + C2H5 => C2H5O + C7H14OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4854 reaction('C7H14OOH2-3O2 + C2H5 => C2H5O + C7H14OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4855 reaction('C7H14OOH2-4O2 + C2H5 => C2H5O + C7H14OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4856 reaction('C7H14OOH2-5O2 + C2H5 => C2H5O + C7H14OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4857 reaction('C7H14OOH2-6O2 + C2H5 => C2H5O + C7H14OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4858 reaction('C7H14OOH3-1O2 + C2H5 => C2H5O + C7H14OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4859 reaction('C7H14OOH3-2O2 + C2H5 => C2H5O + C7H14OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4860 reaction('C7H14OOH3-4O2 + C2H5 => C2H5O + C7H14OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4861 reaction('C7H14OOH3-5O2 + C2H5 => C2H5O + C7H14OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4862 reaction('C7H14OOH3-6O2 + C2H5 => C2H5O + C7H14OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4863 reaction('C7H14OOH3-7O2 + C2H5 => C2H5O + C7H14OOH3-7O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4864 reaction('C7H14OOH4-1O2 + C2H5 => C2H5O + C7H14OOH4-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4865 reaction('C7H14OOH4-2O2 + C2H5 => C2H5O + C7H14OOH4-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4866 reaction('C7H14OOH4-3O2 + C2H5 => C2H5O + C7H14OOH4-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4867 reaction('C7H14OOH1-2O => CH2O + NC5H11CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4868 reaction('C7H14OOH1-2O => HO2CH2CHO + C5H11-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4869 reaction('C7H14OOH1-3O => C3KET13 + PC4H9', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4870 reaction('C7H14OOH1-3O => C2H4O2H + PC4H9CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4871 reaction('C7H14OOH1-4O => NC4KET14 + NC3H7', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4872 reaction('C7H14OOH1-4O => C3H6OOH1-3 + NC3H7CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4873 reaction('C7H14OOH1-5O => NC5KET15 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4874 reaction('C7H14OOH1-5O => C4H8OOH1-4 + C2H5CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4875 reaction('C7H14OOH2-1O => CH2O + NC5H11CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4876 reaction('C7H14OOH2-3O => CH3CHO + PC4H9CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4877 reaction('C7H14OOH2-3O => C3KET12 + PC4H9', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4878 reaction('C7H14OOH2-4O => NC4KET13 + NC3H7', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4879 reaction('C7H14OOH2-4O => C3H6OOH2-1 + NC3H7CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4880 reaction('C7H14OOH2-5O => NC5KET14 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4881 reaction('C7H14OOH2-5O => C4H8OOH2-4 + C2H5CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4882 reaction('C7H14OOH2-6O => C6KET15 + CH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4883 reaction('C7H14OOH2-6O => C5H10OOH2-5 + CH3CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4884 reaction('C7H14OOH3-1O => CH2O + C6H12OOH2-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4885 reaction('C7H14OOH3-2O => CH3CHO + PC4H9CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4886 reaction('C7H14OOH3-2O => C6KET12 + CH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4887 reaction('C7H14OOH3-4O => NC4KET12 + NC3H7', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4888 reaction('C7H14OOH3-4O => C2H5CHO + NC3H7CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4889 reaction('C7H14OOH3-5O => NC5KET13 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4890 reaction('C7H14OOH3-5O => C4H8OOH2-1 + C2H5CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4891 reaction('C7H14OOH3-6O => C6KET14 + CH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4892 reaction('C7H14OOH3-6O => C5H10OOH3-1 + CH3CHO', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4893 reaction('C7H14OOH3-7O => C6H12OOH3-6 + CH2O', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4894 reaction('C7H14OOH4-1O => C6H12OOH3-1 + CH2O', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4895 reaction('C7H14OOH4-2O => C6KET13 + CH3', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4896 reaction('C7H14OOH4-2O => CH3CHO + C5H10OOH2-1', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4897 reaction('C7H14OOH4-3O => NC5KET12 + C2H5', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4898 reaction('C7H14OOH4-3O => C2H5CHO + NC3H7CHO + OH', [2.900000e+12, 0.4, 11080.0]) # \AUTHOR: !\REF: # Reaction 4899 reaction('C7H14OOH1-2O2 + C7H15-1 => C7H15-1O + C7H14OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4900 reaction('C7H14OOH1-3O2 + C7H15-1 => C7H15-1O + C7H14OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4901 reaction('C7H14OOH1-4O2 + C7H15-1 => C7H15-1O + C7H14OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4902 reaction('C7H14OOH1-5O2 + C7H15-1 => C7H15-1O + C7H14OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4903 reaction('C7H14OOH2-1O2 + C7H15-1 => C7H15-1O + C7H14OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4904 reaction('C7H14OOH2-3O2 + C7H15-1 => C7H15-1O + C7H14OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4905 reaction('C7H14OOH2-4O2 + C7H15-1 => C7H15-1O + C7H14OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4906 reaction('C7H14OOH2-5O2 + C7H15-1 => C7H15-1O + C7H14OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4907 reaction('C7H14OOH2-6O2 + C7H15-1 => C7H15-1O + C7H14OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4908 reaction('C7H14OOH3-1O2 + C7H15-1 => C7H15-1O + C7H14OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4909 reaction('C7H14OOH3-2O2 + C7H15-1 => C7H15-1O + C7H14OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4910 reaction('C7H14OOH3-4O2 + C7H15-1 => C7H15-1O + C7H14OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4911 reaction('C7H14OOH3-5O2 + C7H15-1 => C7H15-1O + C7H14OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4912 reaction('C7H14OOH3-6O2 + C7H15-1 => C7H15-1O + C7H14OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4913 reaction('C7H14OOH3-7O2 + C7H15-1 => C7H15-1O + C7H14OOH3-7O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4914 reaction('C7H14OOH4-1O2 + C7H15-1 => C7H15-1O + C7H14OOH4-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4915 reaction('C7H14OOH4-2O2 + C7H15-1 => C7H15-1O + C7H14OOH4-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4916 reaction('C7H14OOH4-3O2 + C7H15-1 => C7H15-1O + C7H14OOH4-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4917 reaction('C7H14OOH1-2O2 + C7H15-2 => C7H15-2O + C7H14OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4918 reaction('C7H14OOH1-3O2 + C7H15-2 => C7H15-2O + C7H14OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4919 reaction('C7H14OOH1-4O2 + C7H15-2 => C7H15-2O + C7H14OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4920 reaction('C7H14OOH1-5O2 + C7H15-2 => C7H15-2O + C7H14OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4921 reaction('C7H14OOH2-1O2 + C7H15-2 => C7H15-2O + C7H14OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4922 reaction('C7H14OOH2-3O2 + C7H15-2 => C7H15-2O + C7H14OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4923 reaction('C7H14OOH2-4O2 + C7H15-2 => C7H15-2O + C7H14OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4924 reaction('C7H14OOH2-5O2 + C7H15-2 => C7H15-2O + C7H14OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4925 reaction('C7H14OOH2-6O2 + C7H15-2 => C7H15-2O + C7H14OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4926 reaction('C7H14OOH3-1O2 + C7H15-2 => C7H15-2O + C7H14OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4927 reaction('C7H14OOH3-2O2 + C7H15-2 => C7H15-2O + C7H14OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4928 reaction('C7H14OOH3-4O2 + C7H15-2 => C7H15-2O + C7H14OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4929 reaction('C7H14OOH3-5O2 + C7H15-2 => C7H15-2O + C7H14OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4930 reaction('C7H14OOH3-6O2 + C7H15-2 => C7H15-2O + C7H14OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4931 reaction('C7H14OOH3-7O2 + C7H15-2 => C7H15-2O + C7H14OOH3-7O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4932 reaction('C7H14OOH4-1O2 + C7H15-2 => C7H15-2O + C7H14OOH4-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4933 reaction('C7H14OOH4-2O2 + C7H15-2 => C7H15-2O + C7H14OOH4-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4934 reaction('C7H14OOH4-3O2 + C7H15-2 => C7H15-2O + C7H14OOH4-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4935 reaction('C7H14OOH1-2O2 + C7H15-3 => C7H15-3O + C7H14OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4936 reaction('C7H14OOH1-3O2 + C7H15-3 => C7H15-3O + C7H14OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4937 reaction('C7H14OOH1-4O2 + C7H15-3 => C7H15-3O + C7H14OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4938 reaction('C7H14OOH1-5O2 + C7H15-3 => C7H15-3O + C7H14OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4939 reaction('C7H14OOH2-1O2 + C7H15-3 => C7H15-3O + C7H14OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4940 reaction('C7H14OOH2-3O2 + C7H15-3 => C7H15-3O + C7H14OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4941 reaction('C7H14OOH2-4O2 + C7H15-3 => C7H15-3O + C7H14OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4942 reaction('C7H14OOH2-5O2 + C7H15-3 => C7H15-3O + C7H14OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4943 reaction('C7H14OOH2-6O2 + C7H15-3 => C7H15-3O + C7H14OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4944 reaction('C7H14OOH3-1O2 + C7H15-3 => C7H15-3O + C7H14OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4945 reaction('C7H14OOH3-2O2 + C7H15-3 => C7H15-3O + C7H14OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4946 reaction('C7H14OOH3-4O2 + C7H15-3 => C7H15-3O + C7H14OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4947 reaction('C7H14OOH3-5O2 + C7H15-3 => C7H15-3O + C7H14OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4948 reaction('C7H14OOH3-6O2 + C7H15-3 => C7H15-3O + C7H14OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4949 reaction('C7H14OOH3-7O2 + C7H15-3 => C7H15-3O + C7H14OOH3-7O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4950 reaction('C7H14OOH4-1O2 + C7H15-3 => C7H15-3O + C7H14OOH4-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4951 reaction('C7H14OOH4-2O2 + C7H15-3 => C7H15-3O + C7H14OOH4-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4952 reaction('C7H14OOH4-3O2 + C7H15-3 => C7H15-3O + C7H14OOH4-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4953 reaction('C7H14OOH1-2O2 + C7H15-4 => C7H15-4O + C7H14OOH1-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4954 reaction('C7H14OOH1-3O2 + C7H15-4 => C7H15-4O + C7H14OOH1-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4955 reaction('C7H14OOH1-4O2 + C7H15-4 => C7H15-4O + C7H14OOH1-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4956 reaction('C7H14OOH1-5O2 + C7H15-4 => C7H15-4O + C7H14OOH1-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4957 reaction('C7H14OOH2-1O2 + C7H15-4 => C7H15-4O + C7H14OOH2-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4958 reaction('C7H14OOH2-3O2 + C7H15-4 => C7H15-4O + C7H14OOH2-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4959 reaction('C7H14OOH2-4O2 + C7H15-4 => C7H15-4O + C7H14OOH2-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4960 reaction('C7H14OOH2-5O2 + C7H15-4 => C7H15-4O + C7H14OOH2-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4961 reaction('C7H14OOH2-6O2 + C7H15-4 => C7H15-4O + C7H14OOH2-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4962 reaction('C7H14OOH3-1O2 + C7H15-4 => C7H15-4O + C7H14OOH3-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4963 reaction('C7H14OOH3-2O2 + C7H15-4 => C7H15-4O + C7H14OOH3-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4964 reaction('C7H14OOH3-4O2 + C7H15-4 => C7H15-4O + C7H14OOH3-4O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4965 reaction('C7H14OOH3-5O2 + C7H15-4 => C7H15-4O + C7H14OOH3-5O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4966 reaction('C7H14OOH3-6O2 + C7H15-4 => C7H15-4O + C7H14OOH3-6O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4967 reaction('C7H14OOH3-7O2 + C7H15-4 => C7H15-4O + C7H14OOH3-7O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4968 reaction('C7H14OOH4-1O2 + C7H15-4 => C7H15-4O + C7H14OOH4-1O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4969 reaction('C7H14OOH4-2O2 + C7H15-4 => C7H15-4O + C7H14OOH4-2O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # Reaction 4970 reaction('C7H14OOH4-3O2 + C7H15-4 => C7H15-4O + C7H14OOH4-3O', [9.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \NC7H16 # ------------------------------------------------------------------------------ # Reaction 4971 reaction('CH2CO + PC4H9 <=> C6Y2-1J', [1.760000e+04, 2.48, 6130.0]) # REF: ANALOGY TO CH3COCH2 # Reaction 4972 reaction('C6Y3-6J <=> C2H5COCH2 + C2H4', [2.340000e+17, -1.123, 31176.0]) # REF: ANALOGY TO C5H11-1 # Reaction 4973 reaction('C6Y3-1J <=> NC3H7CO + C2H4', [1.000000e+14, 0.0, 18000.0]) # REF: ANALOGY TO CH2CH2COCH3 # ------------------------------------------------------------------------------ # \SUBMECH: \C7H14-1\C7H14-2\C7H14-3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \6. E_H_ABSTRACTION \A \N \EA !REF: ANALOGY TO HEXENES # ______________________________________________________________________________ # Reaction 4974 reaction('C7H14-1 + H <=> C7H131-3 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 4975 reaction('C7H14-1 + H <=> C7H131-4 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4976 reaction('C7H14-1 + H <=> C7H131-5 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4977 reaction('C7H14-1 + H <=> C7H131-6 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 4978 reaction('C7H14-1 + H <=> C7H131-7 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 4979 reaction('C7H14-1 + O <=> C7H131-3 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 4980 reaction('C7H14-1 + O <=> C7H131-4 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 4981 reaction('C7H14-1 + O <=> C7H131-5 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 4982 reaction('C7H14-1 + O <=> C7H131-6 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 4983 reaction('C7H14-1 + O <=> C7H131-7 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 4984 reaction('C7H14-1 + OH <=> C7H131-3 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 4985 reaction('C7H14-1 + OH <=> C7H131-4 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 4986 reaction('C7H14-1 + OH <=> C7H131-5 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 4987 reaction('C7H14-1 + OH <=> C7H131-6 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 4988 reaction('C7H14-1 + OH <=> C7H131-7 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 4989 reaction('C7H14-1 + O2 <=> C7H131-3 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 4990 reaction('C7H14-1 + O2 <=> C7H131-4 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 4991 reaction('C7H14-1 + O2 <=> C7H131-5 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 4992 reaction('C7H14-1 + O2 <=> C7H131-6 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 4993 reaction('C7H14-1 + O2 <=> C7H131-7 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 4994 reaction('C7H14-1 + HO2 <=> C7H131-3 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 4995 reaction('C7H14-1 + HO2 <=> C7H131-4 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4996 reaction('C7H14-1 + HO2 <=> C7H131-5 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4997 reaction('C7H14-1 + HO2 <=> C7H131-6 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 4998 reaction('C7H14-1 + HO2 <=> C7H131-7 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 4999 reaction('C7H14-1 + CH3 <=> C7H131-3 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 5000 reaction('C7H14-1 + CH3 <=> C7H131-4 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 5001 reaction('C7H14-1 + CH3 <=> C7H131-5 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 5002 reaction('C7H14-1 + CH3 <=> C7H131-6 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 5003 reaction('C7H14-1 + CH3 <=> C7H131-7 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 5004 reaction('C7H14-1 + CH3O <=> C7H131-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 5005 reaction('C7H14-1 + CH3O <=> C7H131-4 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 5006 reaction('C7H14-1 + CH3O <=> C7H131-5 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 5007 reaction('C7H14-1 + CH3O <=> C7H131-6 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 5008 reaction('C7H14-1 + CH3O <=> C7H131-7 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 5009 reaction('C7H14-1 + CH3O2 <=> C7H131-3 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5010 reaction('C7H14-1 + CH3O2 <=> C7H131-4 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5011 reaction('C7H14-1 + CH3O2 <=> C7H131-5 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5012 reaction('C7H14-1 + CH3O2 <=> C7H131-6 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5013 reaction('C7H14-1 + CH3O2 <=> C7H131-7 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 5014 reaction('C7H14-2 + H <=> C7H131-3 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: # Reaction 5015 reaction('C7H14-2 + H <=> C7H132-4 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 5016 reaction('C7H14-2 + H <=> C7H132-5 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 5017 reaction('C7H14-2 + H <=> C7H132-6 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 5018 reaction('C7H14-2 + H <=> C7H132-7 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 5019 reaction('C7H14-2 + O <=> C7H131-3 + OH', [4.410000e+05, 2.4, 3150.0]) # \AUTHOR: !\REF: # Reaction 5020 reaction('C7H14-2 + O <=> C7H132-4 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 5021 reaction('C7H14-2 + O <=> C7H132-5 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 5022 reaction('C7H14-2 + O <=> C7H132-6 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 5023 reaction('C7H14-2 + O <=> C7H132-7 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 5024 reaction('C7H14-2 + OH <=> C7H131-3 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: # Reaction 5025 reaction('C7H14-2 + OH <=> C7H132-4 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 5026 reaction('C7H14-2 + OH <=> C7H132-5 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 5027 reaction('C7H14-2 + OH <=> C7H132-6 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 5028 reaction('C7H14-2 + OH <=> C7H132-7 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 5029 reaction('C7H14-2 + O2 <=> C7H131-3 + HO2', [3.300000e+12, 0.0, 39900.0]) # \AUTHOR: !\REF: # Reaction 5030 reaction('C7H14-2 + O2 <=> C7H132-4 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 5031 reaction('C7H14-2 + O2 <=> C7H132-5 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 5032 reaction('C7H14-2 + O2 <=> C7H132-6 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 5033 reaction('C7H14-2 + O2 <=> C7H132-7 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 5034 reaction('C7H14-2 + HO2 <=> C7H131-3 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5035 reaction('C7H14-2 + HO2 <=> C7H132-4 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5036 reaction('C7H14-2 + HO2 <=> C7H132-5 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5037 reaction('C7H14-2 + HO2 <=> C7H132-6 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5038 reaction('C7H14-2 + HO2 <=> C7H132-7 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 5039 reaction('C7H14-2 + CH3 <=> C7H131-3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: # Reaction 5040 reaction('C7H14-2 + CH3 <=> C7H132-4 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 5041 reaction('C7H14-2 + CH3 <=> C7H132-5 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 5042 reaction('C7H14-2 + CH3 <=> C7H132-6 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 5043 reaction('C7H14-2 + CH3 <=> C7H132-7 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 5044 reaction('C7H14-2 + CH3O <=> C7H131-3 + CH3OH', [9.000000e+01, 3.0, 11990.0]) # \AUTHOR: !\REF: # Reaction 5045 reaction('C7H14-2 + CH3O <=> C7H132-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 5046 reaction('C7H14-2 + CH3O <=> C7H132-5 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 5047 reaction('C7H14-2 + CH3O <=> C7H132-6 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 5048 reaction('C7H14-2 + CH3O <=> C7H132-7 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 5049 reaction('C7H14-2 + CH3O2 <=> C7H131-3 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5050 reaction('C7H14-2 + CH3O2 <=> C7H132-4 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5051 reaction('C7H14-2 + CH3O2 <=> C7H132-5 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5052 reaction('C7H14-2 + CH3O2 <=> C7H132-6 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5053 reaction('C7H14-2 + CH3O2 <=> C7H132-7 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 5054 reaction('C7H14-3 + H <=> C7H133-1 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 5055 reaction('C7H14-3 + H <=> C7H132-4 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 5056 reaction('C7H14-3 + H <=> C7H133-5 + H2', [3.380000e+05, 2.4, 207.0]) # \AUTHOR: !\REF: # Reaction 5057 reaction('C7H14-3 + H <=> C7H133-6 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: # Reaction 5058 reaction('C7H14-3 + H <=> C7H133-7 + H2', [6.650000e+05, 2.5, 6756.0]) # \AUTHOR: !\REF: # Reaction 5059 reaction('C7H14-3 + O <=> C7H133-1 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 5060 reaction('C7H14-3 + O <=> C7H132-4 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 5061 reaction('C7H14-3 + O <=> C7H133-5 + OH', [6.600000e+05, 2.4, 1210.0]) # \AUTHOR: !\REF: # Reaction 5062 reaction('C7H14-3 + O <=> C7H133-6 + OH', [5.510000e+05, 2.5, 2830.0]) # \AUTHOR: !\REF: # Reaction 5063 reaction('C7H14-3 + O <=> C7H133-7 + OH', [9.800000e+05, 2.4, 4750.0]) # \AUTHOR: !\REF: # Reaction 5064 reaction('C7H14-3 + OH <=> C7H133-1 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 5065 reaction('C7H14-3 + OH <=> C7H132-4 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 5066 reaction('C7H14-3 + OH <=> C7H133-5 + H2O', [2.760000e+04, 2.6, -1919.0]) # \AUTHOR: !\REF: # Reaction 5067 reaction('C7H14-3 + OH <=> C7H133-6 + H2O', [4.670000e+07, 1.6, -35.0]) # \AUTHOR: !\REF: # Reaction 5068 reaction('C7H14-3 + OH <=> C7H133-7 + H2O', [5.270000e+09, 1.0, 1586.0]) # \AUTHOR: !\REF: # Reaction 5069 reaction('C7H14-3 + O2 <=> C7H133-1 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 5070 reaction('C7H14-3 + O2 <=> C7H132-4 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 5071 reaction('C7H14-3 + O2 <=> C7H133-5 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: # Reaction 5072 reaction('C7H14-3 + O2 <=> C7H133-6 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: # Reaction 5073 reaction('C7H14-3 + O2 <=> C7H133-7 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: # Reaction 5074 reaction('C7H14-3 + HO2 <=> C7H133-1 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 5075 reaction('C7H14-3 + HO2 <=> C7H132-4 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5076 reaction('C7H14-3 + HO2 <=> C7H133-5 + H2O2', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5077 reaction('C7H14-3 + HO2 <=> C7H133-6 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5078 reaction('C7H14-3 + HO2 <=> C7H133-7 + H2O2', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 5079 reaction('C7H14-3 + CH3 <=> C7H133-1 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 5080 reaction('C7H14-3 + CH3 <=> C7H132-4 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 5081 reaction('C7H14-3 + CH3 <=> C7H133-5 + CH4', [3.690000e+00, 3.3, 4002.0]) # \AUTHOR: !\REF: # Reaction 5082 reaction('C7H14-3 + CH3 <=> C7H133-6 + CH4', [1.510000e+00, 3.5, 5481.0]) # \AUTHOR: !\REF: # Reaction 5083 reaction('C7H14-3 + CH3 <=> C7H133-7 + CH4', [4.520000e-01, 3.6, 7154.0]) # \AUTHOR: !\REF: # Reaction 5084 reaction('C7H14-3 + CH3O <=> C7H133-1 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 5085 reaction('C7H14-3 + CH3O <=> C7H132-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 5086 reaction('C7H14-3 + CH3O <=> C7H133-5 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: # Reaction 5087 reaction('C7H14-3 + CH3O <=> C7H133-6 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: # Reaction 5088 reaction('C7H14-3 + CH3O <=> C7H133-7 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: # Reaction 5089 reaction('C7H14-3 + CH3O2 <=> C7H133-1 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # Reaction 5090 reaction('C7H14-3 + CH3O2 <=> C7H132-4 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5091 reaction('C7H14-3 + CH3O2 <=> C7H133-5 + CH3O2H', [4.820000e+03, 2.5, 10530.0]) # \AUTHOR: !\REF: # Reaction 5092 reaction('C7H14-3 + CH3O2 <=> C7H133-6 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: # Reaction 5093 reaction('C7H14-3 + CH3O2 <=> C7H133-7 + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \7. E_H_ADDITION \A \N \EA !REF:ANALOGY TO HEXENES # ______________________________________________________________________________ # Reaction 5094 reaction('C7H14-1 + H <=> C7H15-1', [1.200000e+09, 1.3, 1049.2]) # \AUTHOR: !\REF: # Reaction 5095 reaction('C7H14-1 + H <=> C7H15-2', [6.610000e+08, 1.4, -677.6]) # \AUTHOR: !\REF: # Reaction 5096 reaction('C7H14-2 + H <=> C7H15-2', [3.890000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # Reaction 5097 reaction('C7H14-2 + H <=> C7H15-3', [3.890000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # Reaction 5098 reaction('C7H14-3 + H <=> C7H15-3', [3.890000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # Reaction 5099 reaction('C7H14-3 + H <=> C7H15-4', [3.890000e+08, 1.6, 579.9]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \7A. E_WADDINGTON \A \N \EA !REF:ANALOGY TO HEXENES # ______________________________________________________________________________ # Reaction 5100 reaction('C7H14-1 + OH <=> C7H14OH-1J2', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 5101 reaction('C7H14-1 + OH <=> C7H14OH-2J1', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 5102 reaction('C7H14-2 + OH <=> C7H14OH-2J3', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 5103 reaction('C7H14-2 + OH <=> C7H14OH-3J2', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 5104 reaction('C7H14-3 + OH <=> C7H14OH-3J4', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 5105 reaction('C7H14-3 + OH <=> C7H14OH-4J3', [4.750000e+12, 0.0, -782.0]) # \AUTHOR: !\REF: # Reaction 5106 reaction('C7H14OH-1J2 + O2 <=> C7H14OH-1O2-2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 5107 reaction('C7H14OH-2J1 + O2 <=> C7H14OH-2O2-1', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 5108 reaction('C7H14OH-2J3 + O2 <=> C7H14OH-2O2-3', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 5109 reaction('C7H14OH-3J2 + O2 <=> C7H14OH-3O2-2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 5110 reaction('C7H14OH-4J3 + O2 <=> C7H14OH-3O2-4', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 5111 reaction('C7H14OH-3J4 + O2 <=> C7H14OH-4O2-3', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: # Reaction 5112 reaction('C7H14OH-1O2-2 => CH2O + NC5H11CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 5113 reaction('C7H14OH-2O2-1 => CH2O + NC5H11CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 5114 reaction('C7H14OH-2O2-3 => CH3CHO + PC4H9CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 5115 reaction('C7H14OH-3O2-2 => CH3CHO + PC4H9CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 5116 reaction('C7H14OH-3O2-4 => C2H5CHO + NC3H7CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # Reaction 5117 reaction('C7H14OH-4O2-3 => C2H5CHO + NC3H7CHO + OH', [2.500000e+10, 0.0, 18860.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \8. ER_DECOMPOSITION \A \N \EA !REF:ESTIMIATED # ______________________________________________________________________________ # Reaction 5118 reaction('C4H6 + NC3H7 <=> C7H131-3', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5119 reaction('C3H5-A + C4H8-1 <=> C7H131-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5120 reaction('C4H71-4 + C3H6 <=> C7H131-6', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5121 reaction('C5H91-5 + C2H4 <=> C7H131-7', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5122 reaction('C5H81-3 + C2H5 <=> C7H132-4', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5123 reaction('C4H71-3 + C3H6 <=> C7H132-6', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5124 reaction('C5H92-5 + C2H4 <=> C7H132-7', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # Reaction 5125 reaction('C5H91-3 + C2H4 <=> C7H133-7', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \8A. ER+HO2=ERO+OH \A \N \EA !REF:ANALOGY TO HEXENES # ______________________________________________________________________________ # Reaction 5126 reaction('C7H13-1D3O + OH <=> C7H131-3 + HO2', [6.090000e+15, -1.1, 15720.0]) # \AUTHOR: !\REF: # Reaction 5127 reaction('C7H13-2D4O + OH <=> C7H132-4 + HO2', [7.030000e+15, -1.2, 15890.0]) # \AUTHOR: !\REF: # Reaction 5128 reaction('C7H13-3D5O + OH <=> C7H133-5 + HO2', [7.030000e+15, -1.2, 15890.0]) # \AUTHOR: !\REF: # Reaction 5129 reaction('C7H13-1D3O + CH3O <=> C7H131-3 + CH3O2', [5.950000e+17, -1.6, 20480.0]) # \AUTHOR: !\REF: # Reaction 5130 reaction('C7H13-2D4O + CH3O <=> C7H132-4 + CH3O2', [6.860000e+17, -1.8, 20650.0]) # \AUTHOR: !\REF: # Reaction 5131 reaction('C7H13-3D5O + CH3O <=> C7H133-5 + CH3O2', [6.860000e+17, -1.8, 20650.0]) # \AUTHOR: !\REF: # Reaction 5132 reaction('C7H13-1D3O + C2H5O <=> C7H131-3 + C2H5O2', [3.890000e+14, -0.7, 18330.0]) # \AUTHOR: !\REF: # Reaction 5133 reaction('C7H13-2D4O + C2H5O <=> C7H132-4 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # Reaction 5134 reaction('C7H13-3D5O + C2H5O <=> C7H133-5 + C2H5O2', [4.490000e+14, -0.9, 18490.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \8B. ERO_DECOMPOSITION \A \N \EA !REF:ESTIMIATED # ______________________________________________________________________________ # Reaction 5135 reaction('C7H13-1D3O <=> C2H3CHO + PC4H9', [3.130000e+19, -1.9, 10670.0]) # \AUTHOR: !\REF: # Reaction 5136 reaction('C7H13-2D4O <=> SC3H5CHO + NC3H7', [3.130000e+19, -1.9, 10670.0]) # \AUTHOR: !\REF: # Reaction 5137 reaction('C7H13-3D5O <=> C5D2Y1 + C2H5', [3.130000e+19, -1.9, 10670.0]) # \AUTHOR: !\REF: # ______________________________________________________________________________ # \REACTIONCLASS: \9. E_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: H. J. Curran, et al., Combust. Flame, 114, (1998) 149-177. # ______________________________________________________________________________ # Reaction 5138 reaction('C7H14-1 <=> PC4H9 + C3H5-A', [3.170000e+21, -1.62, 75330.0]) # \AUTHOR: !\REF: # Reaction 5139 reaction('C7H14-2 <=> C4H71-3 + NC3H7', [3.735000e+21, -1.74, 75710.0]) # \AUTHOR: !\REF: # Reaction 5140 reaction('C7H14-3 <=> C5H91-3 + C2H5', [5.947000e+21, -1.85, 75790.0]) # \AUTHOR: !\REF: # Reaction 5141 reaction('C7H14-3 <=> C6H111-3 + CH3', [5.947000e+21, -1.85, 76790.0]) # \AUTHOR: !\REF: # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C7H14-1\C7H14-2\C7H14-3 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \X3. PRD_UNIMOLECULAR_DECOMPOSITION \A \N \EA !REF: ANALOGY TO SMALL ALDEHYDES # ______________________________________________________________________________ # Reaction 5142 reaction('C5D2Y1 + O2 <=> C5D2Y1-1R + HO2', [1.200000e+05, 2.5, 37560.0]) # Reaction 5143 reaction('C5D2Y1 + OH <=> C5D2Y1-1R + H2O', [2.000000e+06, 1.8, -1300.0]) # Reaction 5144 reaction('C5D2Y1 + H <=> C5D2Y1-1R + H2', [4.140000e+09, 1.12, 2320.0]) # Reaction 5145 reaction('C5D2Y1 + O <=> C5D2Y1-1R + OH', [5.940000e+12, 0.0, 1868.0]) # Reaction 5146 reaction('C5D2Y1 + HO2 <=> C5D2Y1-1R + H2O2', [4.090000e+04, 2.5, 10200.0]) # Reaction 5147 reaction('C5D2Y1 + CH3 <=> C5D2Y1-1R + CH4', [2.890000e-03, 4.62, 3210.0]) # Reaction 5148 reaction('C5D2Y1 + CH3O <=> C5D2Y1-1R + CH3OH', [1.000000e+12, 0.0, 3300.0]) # Reaction 5149 reaction('C5D2Y1 + CH3O2 <=> C5D2Y1-1R + CH3O2H', [4.090000e+04, 2.5, 10200.0]) # Reaction 5150 reaction('C5D2Y1-1R => C2H5 + CO + C2H2', [1.000000e+11, 0.0, 9600.0]) # Reaction 5151 reaction('C6D2Y1 + O2 <=> C6D2Y1-1R + HO2', [1.200000e+05, 2.5, 37560.0]) # Reaction 5152 reaction('C6D2Y1 + OH <=> C6D2Y1-1R + H2O', [2.000000e+06, 1.8, -1300.0]) # Reaction 5153 reaction('C6D2Y1 + H <=> C6D2Y1-1R + H2', [4.140000e+09, 1.12, 2320.0]) # Reaction 5154 reaction('C6D2Y1 + O <=> C6D2Y1-1R + OH', [5.940000e+12, 0.0, 1868.0]) # Reaction 5155 reaction('C6D2Y1 + HO2 <=> C6D2Y1-1R + H2O2', [4.090000e+04, 2.5, 10200.0]) # Reaction 5156 reaction('C6D2Y1 + CH3 <=> C6D2Y1-1R + CH4', [2.890000e-03, 4.62, 3210.0]) # Reaction 5157 reaction('C6D2Y1 + CH3O <=> C6D2Y1-1R + CH3OH', [1.000000e+12, 0.0, 3300.0]) # Reaction 5158 reaction('C6D2Y1 + CH3O2 <=> C6D2Y1-1R + CH3O2H', [4.090000e+04, 2.5, 10200.0]) # Reaction 5159 reaction('C6D2Y1-1R => NC3H7 + CO + C2H2', [1.000000e+11, 0.0, 9600.0]) # Reaction 5160 reaction('CH2O + CH2CHO <=> C3Y1-3OR', [1.230000e+11, 0.0, 7800.0]) # Reaction 5161 reaction('CH3CHO + CH2CHO <=> C4Y1-3OR', [1.000000e+11, 0.0, 6000.0]) # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C7 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \AROMATIC # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ------------------------------------------------------------------------------ # \SUBMECH: \CORE_TO_AROMATIC_LINKERS # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \MISC \A \N \EA # ______________________________________________________________________________ # Reaction 5162 reaction('L-C6H4 + H <=> C-C6H4 + H', [1.400000e+54, -11.7, 34500.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5163 reaction('C-C6H4 + H <=> C6H5', [2.400000e+60, -13.66, 29500.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5164 reaction('L-C6H4 + H <=> C6H5', [1.700000e+78, -19.72, 31400.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5165 reaction('C6H3 + H <=> L-C6H4', [3.400000e+43, -9.01, 12120.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5166 reaction('L-C6H4 + H <=> C6H3 + H2', [1.330000e+06, 2.53, 9240.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5167 reaction('L-C6H4 + OH <=> C6H3 + H2O', [3.100000e+06, 2.0, 430.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5168 reaction('C6H2 + H <=> C6H3', [1.100000e+30, -4.92, 10800.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5169 reaction('C6H3 + H <=> C6H2 + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5170 reaction('C6H3 + OH <=> C6H2 + H2O', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # Reaction 5171 reaction('C6H3 + H <=> C4H2 + C2H2', [2.800000e+23, -2.55, 10780.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # ------------------------------------------------------------------------------ # \ENDSUBMECH: \CORE_TO_AROMATIC_LINKERS # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C6H6 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 5172 falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[6.600000e+75, -16.3, 7000.0], efficiencies='H2:2.0 CH4:2.0 H2O:6.0 CO2:2.0 CO:1.5', falloff=Troe(A=1.0, T3=0.1, T1=584.9, T2=6113.0)) # \AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 # Reaction 5173 reaction('FULVENE <=> C6H6', [2.950000e+31, -4.97, 88470.0]) # \AUTHOR: !\REF:PITZ2001 # Reaction 5174 reaction('FULVENE <=> C6H5 + H', [8.511000e+24, -2.505, 113330.0]) # \AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 # ______________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ______________________________________________________________________________ # Reaction 5175 reaction('C6H6 + H <=> FULVENE + H', [8.430000e+32, -4.95, 51244.0]) # \AUTHOR: !\REF: 1997BUR/DVI505-514 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5176 reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 # Reaction 5177 reaction('C6H6 + O2 <=> C6H5 + HO2', [6.300000e+13, 0.0, 60000.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 # Reaction 5178 reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 # Reaction 5179 reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0]) # \AUTHOR: !\REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 # Reaction 5180 reaction('C6H6 + HO2 <=> C6H5 + H2O2', [5.500000e+12, 0.0, 28900.0]) # \AUTHOR: # Reaction 5181 reaction('C6H6 + CH3 <=> C6H5 + CH4', [7.320000e+12, 0.0, 18920.0]) # \AUTHOR: # Reaction 5182 reaction('C6H5 + CH2O <=> C6H6 + HCO', [8.550000e+04, 2.19, 38.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5183 reaction('C6H5 + HCO <=> C6H6 + CO', [8.550000e+04, 2.19, 38.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5184 reaction('C6H5 => H + C4H2 + C2H2', [4.300000e+12, 0.62, 77294.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 5185 reaction('C6H6 + O <=> C6H5O + H', [2.200000e+13, 0.0, 4530.0]) # \AUTHOR: !\REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) # Reaction 5186 reaction('C6H6 + OH <=> C6H5OH + H', [1.320000e+02, 3.25, 5590.0]) # \AUTHOR: !\REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2 \A \N \EA # ______________________________________________________________________________ # Reaction 5187 reaction('C6H5 + HO2 <=> C6H5O + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ______________________________________________________________________________ # Reaction 5188 reaction('C6H5 + O2 <=> C6H5O + O', [2.600000e+13, 0.0, 6120.0]) # \AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. # Reaction 5189 reaction('C6H5 + O2 <=> O-C6H4O2 + H', [3.000000e+13, 0.0, 8980.0]) # \AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. # Reaction 5190 reaction('C6H5 + O2 <=> C6H5OO', [1.860000e+13, -0.22, -711.0]) # \AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 # Reaction 5191 reaction('C6H5OO <=> C6H5O + O', [1.270000e+15, -0.246, 38536.0]) # \AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 # Reaction 5192 reaction('C6H5O + OH <=> C6H5OOH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM ESTIMATED # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C6H6 # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C6H5OH # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 5193 falloff_reaction('C6H5O + H (+ M) <=> C6H5OH (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.000000e+94, -21.84, 13880.0], falloff=Troe(A=0.043, T3=304.2, T1=60000.0, T2=5896.0)) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 # Reaction 5194 reaction('C6H4OH + H <=> C6H5OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5195 reaction('C6H5OH <=> C5H6 + CO', [4.310000e+15, -0.61, 74115.0]) # \AUTHOR: !\REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5196 reaction('C6H5OH + H <=> C6H5O + H2', [1.200000e+14, 0.0, 12400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5197 reaction('C6H5OH + O2 <=> C6H5O + HO2', [1.000000e+13, 0.0, 38800.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5198 reaction('C6H5OH + O <=> C6H5O + OH', [1.300000e+13, 0.0, 2900.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5199 reaction('C6H5OH + OH <=> C6H5O + H2O', [1.400000e+08, 1.4, -960.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5200 reaction('C6H5OH + HO2 <=> C6H5O + H2O2', [1.000000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5201 reaction('C6H5OH + CH3 <=> C6H5O + CH4', [1.800000e+11, 0.0, 7700.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5202 reaction('C6H5OH + C3H5-A <=> C6H5O + C3H6', [4.900000e+11, 0.0, 9400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5203 reaction('C6H5OH + C4H5-I <=> C6H5O + C4H6', [4.900000e+11, 0.0, 9400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5204 reaction('C6H5OH + C6H5 <=> C6H5O + C6H6', [4.900000e+12, 0.0, 4400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5205 reaction('C6H5OH + C6H5OO <=> C6H5O + C6H5OOH', [1.330000e+11, 0.0, 14000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5206 reaction('C6H5OH + H <=> C6H4OH + H2', [1.700000e+14, 0.0, 16000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5207 reaction('C6H5OH + O <=> C6H4OH + OH', [2.000000e+13, 0.0, 14700.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5208 reaction('C6H5OH + OH <=> C6H4OH + H2O', [1.400000e+13, 0.0, 4600.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5209 reaction('C6H5OH + HO2 <=> C6H4OH + H2O2', [4.000000e+11, 0.0, 28900.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5210 reaction('C6H5OH + CH3 <=> C6H4OH + CH4', [2.000000e+12, 0.0, 15000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # ______________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ______________________________________________________________________________ # Reaction 5211 reaction('C6H5OH + O <=> OC6H4OH + H', [1.600000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # ______________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5212 reaction('C6H5O <=> CO + C5H5', [2.000000e+11, 0.0, 43900.0]) # \AUTHOR: !\REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5213 reaction('C6H5O + H <=> CO + C5H6', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # Reaction 5214 reaction('C6H5O + O <=> C5H5 + CO2', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # Reaction 5215 reaction('C6H5O + O <=> OC6H4OH', [2.600000e+10, 0.47, 800.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5216 reaction('C6H4OH + O2 <=> OC6H4OH + O', [2.100000e+13, 0.0, 6100.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # Reaction 5217 reaction('OC6H4OH <=> C5H4OH + CO', [7.400000e+11, 0.0, 43800.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 # ______________________________________________________________________________ # \REACTIONCLASS: \R_O_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5218 reaction('C6H5O + O <=> P-C6H4O2 + H', [4.250000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5219 reaction('C6H5O + O <=> O-C6H4O2 + H', [8.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # ______________________________________________________________________________ # \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5220 reaction('C6H5O + HO2 <=> O-OC6H5OJ + OH', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT # Reaction 5221 reaction('P-C6H4O2 + H <=> P-OC6H5OJ', [4.000000e+12, 0.0, 9740.0]) # \AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 # Reaction 5222 reaction('O-C6H4O2 + H <=> O-OC6H5OJ', [4.000000e+12, 0.0, 6960.0]) # \AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 # ============================================================================== # \SUBSPECIES: O-C6H4O2\P-C6H4O2 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 5223 reaction('O-C6H4O2 <=> C5H4O + CO', [1.000000e+12, 0.0, 40000.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5224 reaction('P-C6H4O2 <=> C5H4O + CO', [3.700000e+11, 0.0, 59000.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5225 reaction('P-C6H3O2 + H <=> P-C6H4O2', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5226 reaction('P-C6H4O2 + H <=> P-C6H3O2 + H2', [2.000000e+12, 0.0, 8100.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5227 reaction('P-C6H4O2 + O <=> P-C6H3O2 + OH', [1.400000e+13, 0.0, 14700.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5228 reaction('P-C6H4O2 + OH <=> P-C6H3O2 + H2O', [1.000000e+06, 2.0, 4000.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 5229 reaction('P-C6H4O2 + H <=> C5H5O + CO', [2.500000e+13, 0.0, 4700.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5230 reaction('P-C6H4O2 + O => 2 CO + C2H2 + CH2CO', [3.000000e+13, 0.0, 5000.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5231 reaction('P-C6H3O2 + H <=> 2 C2H2 + 2 CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # Reaction 5232 reaction('P-C6H3O2 + O => C2H2 + HCCO + 2 CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 # ============================================================================== # \ENDSUBSPECIES: \O-C6H4O2\P-C6H4O2 # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C6H5OH # ------------------------------------------------------------------------------ # ------------------------------------------------------------------------------ # \SUBMECH: \C5H6 # ------------------------------------------------------------------------------ # ______________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ______________________________________________________________________________ # Reaction 5233 reaction('C5H6 + C2H3 <=> C6H6 + CH3', [2.100000e+67, -16.08, 42460.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 5234 falloff_reaction('C5H5 + H (+ M) <=> C5H6 (+ M)', kf=[2.600000e+14, 0.0, 0.0], kf0=[4.400000e+80, -18.28, 12994.0], efficiencies='H2:2.0 CO:1.5 H2O:6.0 CO2:2.0 CH4:2.0', falloff=Troe(A=0.068, T3=400.7, T1=4136.0, T2=5502.0)) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # Reaction 5235 falloff_reaction('C5H6 (+ M) <=> C3H4-A + C2H2 (+ M)', kf=[3.800000e+17, 0.0, 104000.0], kf0=[1.000000e+98, -22.25, 126321.5], efficiencies='H2:2.0 CO:1.5 H2O:6.0 CO2:2.0 CH4:2.0', falloff=Troe(A=0.1441, T3=5.358, T1=3284.0, T2=6710000000.0)) # \AUTHOR: !\REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 # Reaction 5236 reaction('C#CCVCCJ + H <=> C5H6', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5237 reaction('C5H6 + H <=> C5H5 + H2', [7.200000e+13, 0.0, 3500.0]) # \AUTHOR: !\REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 # Reaction 5238 reaction('C5H6 + O2 <=> C5H5 + HO2', [4.000000e+13, 0.0, 37150.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5239 reaction('C5H6 + O <=> C5H5 + OH', [4.800000e+04, 2.71, 1100.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5240 reaction('C5H6 + OH <=> C5H5 + H2O', [3.080000e+06, 2.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5241 reaction('C5H6 + HO2 <=> C5H5 + H2O2', [1.100000e+04, 2.6, 12900.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5242 reaction('C5H6 + CH3 <=> C5H5 + CH4', [1.800000e-01, 4.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5243 reaction('C5H6 + HCO <=> C5H5 + CH2O', [1.080000e+08, 1.9, 16000.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5244 reaction('C5H6 + C2H3 <=> C5H5 + C2H4', [1.200000e-01, 4.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5245 reaction('C5H6 + C3H5-A <=> C5H5 + C3H6', [5.500000e+10, 0.0, 5505.0]) # \AUTHOR: !\1997BUR/DVI505-514 # Reaction 5246 reaction('C5H6 + C4H5-I <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 # Reaction 5247 reaction('C5H6 + C4H5-N <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: # Reaction 5248 reaction('C5H6 + C6H5 <=> C5H5 + C6H6', [1.000000e-01, 4.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5249 reaction('C5H6 + C6H5O <=> C5H5 + C6H5OH', [3.160000e+11, 0.0, 8000.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 # Reaction 5250 reaction('C5H6 + C5H5 <=> C6H6 + C4H5-N', [5.000000e+09, 0.0, 0.0]) # \AUTHOR: !\REF:ON OTHER CONDITIONS. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 5251 reaction('C5H6 + H <=> C2H2 + C3H5-A', [1.548000e+37, -6.18, 32890.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5252 reaction('C5H6 + H <=> C5H7', [2.400000e+73, -17.85, 31500.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5253 reaction('C5H6 + O <=> C5H5O + H', [8.900000e+12, -0.15, 590.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5254 reaction('C5H6 + O <=> C5H5O + H', [5.600000e+12, -0.06, 200.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5255 reaction('C5H6 + H <=> CVCCJCVC', [1.100000e+14, -0.16, 3100.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5256 reaction('C5H6 + OH <=> CVCCJCVCOH', [1.100000e+13, -0.07, 870.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5257 reaction('CVCCJCVCOH + O2 <=> HOCVCCVO + CH2CHO', [1.200000e+36, -7.25, 33600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ============================================================================== # \SUBSPECIES: \C5H7 # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5258 reaction('C5H7 <=> CVCCJCVC', [3.200000e+15, 0.0, 39500.0]) # \AUTHOR: !\REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 # Reaction 5259 reaction('CVCCJCVC <=> CVCCVCCJ', [5.400000e+11, -0.7, 60.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # \ CVCCVCCJ+H<=>CVCCVCC 2.300E+020 -1.600 3020.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5260 falloff_reaction('CVCCVCCJ + H (+ M) <=> C5H81-3 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # \AUTHOR: # Reaction 5261 reaction('CVCCJCVC + O2 <=> C2H3CHO + CH2CHO', [1.200000e+36, -7.25, 33600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5262 reaction('CVCCJCVC + O <=> C2H3CHO + C2H3', [2.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 # ============================================================================== # \ENDSUBSPECIES: \C5H7 # ============================================================================== # ============================================================================== # \SUBSPECIES: \CVCCCVC # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL_CHEMACT \A \N \EA # ______________________________________________________________________________ # Reaction 5263 reaction('CVCCVCCJ + H <=> C4H5-N + CH3', [2.900000e+26, -2.18, 36770.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5264 reaction('C5H81-3 + H <=> CVCCVCCJ + H2', [7.000000e+06, 2.0, 5000.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 # Reaction 5265 reaction('C5H81-3 + OH <=> CVCCVCCJ + H2O', [7.000000e+06, 2.0, 0.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 5266 reaction('C5H81-3 + H <=> C4H6 + CH3', [5.200000e+71, -16.38, 51000.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5267 reaction('CVCCVCCJ + OH <=> CVCCVCCOH', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5268 reaction('CVCCVCCJ + O2 <=> CH2CHCHCHO + CH2O', [8.200000e+10, 0.18, 9140.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5269 reaction('CVCCVCCOH + H <=> C4H6 + CH2OH', [2.500000e+34, -6.12, 16250.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ============================================================================== # \ENDSUBSPECIES: \CVCCCVC # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA # ______________________________________________________________________________ # Reaction 5270 reaction('C5H7 + O2 <=> OC5H7O', [8.900000e+24, -3.8, 20000.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5271 reaction('OC5H7O + O2 <=> OC4H6O + HOCO', [6.300000e+05, -7.25, 33600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5272 reaction('OC4H6O + H <=> OC4H5O + H2', [2.300000e+10, 1.05, 3279.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5273 reaction('OC4H6O + OH <=> OC4H5O + H2O', [3.500000e+09, 1.18, -447.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5274 reaction('OC4H5O + O2 <=> O2CCHOOJ + C2H4', [1.600000e+45, -9.92, 20670.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5275 reaction('O2CCHOOJ <=> HOCO + CO2', [3.000000e+13, 0.0, 4000.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5276 reaction('C5H7 + H <=> C5H6 + H2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # Reaction 5277 reaction('C5H7 + O <=> C5H6 + OH', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # Reaction 5278 reaction('C5H7 + OH <=> C5H6 + H2O', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5279 reaction('C5H6 + HO2 <=> C5H7 + O2', [1.300000e+15, -1.07, 9530.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # ============================================================================== # \ENDSUBSPECIES: \C5H7 # ============================================================================== # ============================================================================== # \SUBSPECIES: \HOCVCCVO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5280 reaction('HOCVCCVO + OH <=> HOCVCCJVO + H2O', [2.690000e+10, 0.76, -340.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5281 reaction('HOCVCCVO + HO2 <=> HOCVCCJVO + H2O2', [1.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5282 reaction('HOCVCCVO + CH3 <=> HOCVCCJVO + CH4', [3.980000e+12, 0.0, 8700.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5283 reaction('HOCVCCVO + O <=> HOCVCCJVO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5284 reaction('HOCVCCVO + O2 <=> HOCVCCJVO + HO2', [2.000000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5285 reaction('HOCVCCVO + H <=> HOCVCCJVO + H2', [2.600000e+12, 0.0, 2600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5286 reaction('C2H2OH + CO <=> HOCVCCJVO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO # ============================================================================== # \ENDSUBSPECIES: \HOCVCCVO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5287 reaction('C5H5 <=> C3H3 + C2H2', [1.980000e+68, -15.0, 124900.0]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 # Reaction 5288 reaction('C#CCVCCJ <=> C5H5', [8.000000e+13, 0.0, 34058.3]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 # Reaction 5289 reaction('C3H3 + C2H2 <=> C#CCVCCJ', [4.110000e+72, -18.2, 45400.0]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 # Reaction 5290 reaction('C#CCVCCJ + H <=> C5H6-L', [1.000000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) # Reaction 5291 reaction('C5H6-L + O <=> C#CCVCCJ + OH', [1.000000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) # Reaction 5292 reaction('C5H6-L + OH <=> C#CCVCCJ + H2O', [1.000000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA # ______________________________________________________________________________ # Reaction 5293 reaction('C5H5 + HO2 <=> C5H5O + OH', [6.300000e+29, -4.69, 11650.0]) # \AUTHOR: !\REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 # Reaction 5294 reaction('C5H5 + O2 <=> C4H4O + HCO', [6.000000e+18, -2.48, 10970.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5295 reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5296 reaction('C5H5 + O <=> C5H4O + H', [5.800000e+13, -0.02, 20.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5297 reaction('C5H5 + OH <=> C5H5OH', [6.500000e+14, -0.85, -2730.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5298 reaction('C5H5 + OH <=> C5H5OH', [1.100000e+43, -8.76, 18730.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5299 reaction('C5H5 + OH <=> C5H5OH', [1.100000e+59, -13.08, 33450.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5300 reaction('C5H5 + OH <=> C5H4OH + H', [3.500000e+57, -12.18, 48350.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # Reaction 5301 reaction('C5H5 + OH <=> C4H6 + CO', [4.000000e+14, 0.0, 4500.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 # ============================================================================== # \SUBSPECIES: C5H5OH # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 5302 reaction('C5H4OH + H <=> C5H5OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5303 reaction('C5H5OH + H <=> C5H5O + H2', [4.000000e+13, 0.0, 6094.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5304 reaction('C5H5OH + O <=> C5H5O + OH', [1.000000e+13, 0.0, 4683.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5305 reaction('C5H5OH + OH <=> C5H5O + H2O', [1.000000e+13, 0.0, 1697.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5306 reaction('C5H5OH + HO2 <=> C5H5O + H2O2', [1.000000e+13, 0.0, 15800.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5307 reaction('C5H5OH + H <=> C5H4OH + H2', [3.200000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5308 reaction('C5H5OH + O <=> C5H4OH + OH', [4.700000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5309 reaction('C5H5OH + OH <=> C5H4OH + H2O', [5.500000e+12, 0.0, 1731.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5310 reaction('C5H5OH + HO2 <=> C5H4OH + H2O2', [3.600000e+03, 2.55, 10531.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5311 reaction('C5H5O <=> C5H4O + H', [2.900000e+32, -6.5, 21220.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5312 reaction('C5H5O <=> C4H5-N + CO', [1.100000e+79, -19.62, 66250.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5313 reaction('C5H5O <=> CJVCCVCCVO', [2.000000e+13, 0.0, 14338.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5314 reaction('C5H5O + O2 <=> C5H4O + HO2', [6.000000e+10, 0.0, 1600.0]) # \AUTHOR: # ============================================================================== # \SUBSPECIES: CJVCCVCCVO # ============================================================================== # Reaction 5315 reaction('CJVCCVCCVO <=> CVCCVCCJVO', [4.300000e+11, -1.05, 4118.0]) # \AUTHOR: FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) # Reaction 5316 reaction('C4H5-N + CO <=> CVCCVCCJVO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO # Reaction 5317 reaction('CJVCCVCCVO <=> C2H2 + CJVCCVO', [3.000000e+13, 0.0, 43710.0]) # \AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 # Reaction 5318 reaction('CJVCCVO <=> C2H3CO', [1.400000e+09, 0.98, 32100.0]) # \AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 # Reaction 5319 reaction('C2H2 + HCO <=> CJVCCVO', [7.770000e+06, 1.41, 7755.0]) # \AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 # ============================================================================== # \ENDSUBSPECIES: CJVCCVCCVO # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5320 reaction('C5H4OH + H <=> C5H4O + H2', [2.100000e+13, 0.0, 54000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # Reaction 5321 reaction('C5H4OH + O2 <=> C5H4O + HO2', [3.000000e+13, 0.0, 5000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. # ============================================================================== # \SUBSPECIES: \C5H4O # ============================================================================== # ______________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ______________________________________________________________________________ # Reaction 5322 reaction('C5H4O => CO + C2H2 + C2H2', [5.700000e+32, -6.76, 68500.0], options='duplicate') # \AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 # Reaction 5323 reaction('C5H4O => CO + C2H2 + C2H2', [6.200000e+41, -7.87, 98700.0], options='duplicate') # \AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 # Reaction 5324 reaction('C5H3O + H <=> C5H4O', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. # ______________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ______________________________________________________________________________ # Reaction 5325 reaction('C5H4O + H <=> C5H3O + H2', [2.000000e+12, 0.0, 8100.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. # Reaction 5326 reaction('C5H4O + O <=> C5H3O + OH', [1.400000e+13, 0.0, 1470.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. # Reaction 5327 reaction('C5H4O + OH <=> C5H3O + H2O', [1.100000e+08, 1.42, 1450.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ______________________________________________________________________________ # Reaction 5328 reaction('C5H3O => C2H2 + CO + C2H', [2.000000e+13, 0.0, 51000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. # ______________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ______________________________________________________________________________ # Reaction 5329 reaction('C5H3O + O2 => CO2 + C2H2 + HCCO', [9.700000e+58, -13.47, 38180.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 # ______________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ______________________________________________________________________________ # Reaction 5330 reaction('C5H4O + H <=> C4H5-N + CO', [2.100000e+61, -13.27, 40810.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) # Reaction 5331 reaction('C5H4O + O <=> C4H4 + CO2', [1.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. # ============================================================================== # \ENDSUBSPECIES: \C5H4O # ============================================================================== # ============================================================================== # \ENDSUBSPECIES: \C5H5OH # ============================================================================== # ============================================================================== # \SUBSPECIES: \C4H4O # ============================================================================== # Reaction 5332 reaction('C4H4O + H <=> C3H5-A + CO', [6.600000e+13, -0.02, 2740.0], options='duplicate') # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 # Reaction 5333 reaction('C4H4O + H <=> C3H5-A + CO', [5.900000e+06, 2.0, 1300.0], options='duplicate') # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 # Reaction 5334 reaction('C4H4O + O <=> CH2CHO + HCCO', [3.000000e+08, 1.45, -860.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 # Reaction 5335 reaction('C4H4O + OH <=> C3H5-A + CO2', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 # Reaction 5336 reaction('C4H4O + OH => C2H2 + HCCO + H2O', [2.020000e+13, 0.0, 5933.0]) # \AUTHOR: # ============================================================================== # \ENDSUBSPECIES: \C4H4O # ============================================================================== # ------------------------------------------------------------------------------ # \ENDSUBMECH: \C5H6 # ------------------------------------------------------------------------------