42241 lines
1.7 MiB
42241 lines
1.7 MiB
"""
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
!
|
|
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 !
|
|
!
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
"""
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|
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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')
|
|
|
|
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species(name=u'CH2(S)',
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species(name=u'CH',
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atoms='H:2 C:1 O:2',
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|
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]),
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species(name=u'NC3H7O',
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note=u'8/12/15')
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species(name=u'IC3H7O',
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atoms='H:7 C:3 O:1',
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note=u'8/12/15')
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species(name=u'C3H6OOH1-2',
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species(name=u'C3H6OOH1-3',
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species(name=u'C3H6OOH2-1',
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atoms='H:7 C:3 O:2',
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species(name=u'C3H6OOH1-2O2',
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atoms='H:7 C:3 O:4',
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species(name=u'C3H6OOH1-3O2',
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note=u'9/1/12')
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species(name=u'C3H6OOH2-1O2',
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atoms='H:7 C:3 O:4',
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species(name=u'C3KET12',
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atoms='H:6 C:3 O:3',
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species(name=u'C3KET13',
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atoms='H:6 C:3 O:3',
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species(name=u'C3H51-2,3OOH',
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atoms='H:7 C:3 O:4',
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species(name=u'C3H52-1,3OOH',
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species(name=u'C3H5O1-2OOH-3',
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species(name=u'C3H5O1-3OOH-2',
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species(name=u'C3H6O1-2',
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species(name=u'C3H6O1-3',
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species(name=u'C3H6',
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species(name=u'C3H5-S',
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species(name=u'CC3H6',
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species(name=u'C3H5O',
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species(name=u'C3H6OH1-2',
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species(name=u'CH3CHCO',
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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],
|
|
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species(name=u'C4H7O1-2OOH-3',
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species(name=u'C4H7O2-3OOH-1',
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species(name=u'C4H72-3,4OOH',
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species(name=u'TC3H6CHO',
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species(name=u'IC3H5CHO',
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species(name=u'TC3H6O2CHO',
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species(name=u'IC3H5O2HCHO',
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species(name=u'TC3H6O2HCO',
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species(name=u'TC3H6OCHO',
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species(name=u'IC3H6CO',
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species(name=u'IC3H5CO',
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species(name=u'IC3H4CHO-A',
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species(name=u'SC4H7OH-I',
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species(name=u'IC4H9O2',
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species(name=u'TC4H9O2',
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species(name=u'IC4H8O2H-I',
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species(name=u'IC4H8O2H-T',
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species(name=u'IC4H8OOH-IO2',
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species(name=u'IC4H8OOH-TO2',
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species(name=u'IC4H7',
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species(name=u'IC4H7O',
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species(name=u'CVCYCCOC',
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species(name=u'CCYC2OCO',
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species(name=u'CCYCCOOC-I2',
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species(name=u'CHOIC3H6O',
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species(name=u'IC3H5OOCH2',
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species(name=u'IQC4H7OHT',
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species(name=u'CCY(CCOC)OH',
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note=u'L2/00')
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species(name=u'CH2COHCH2OOH',
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atoms='H:6 C:3 O:3',
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species(name=u'TC3H6OH',
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atoms='H:7 C:3 O:1',
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note=u'8/9/4THERM')
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species(name=u'TQC4H7OHIO2',
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atoms='H:9 C:4 O:5',
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species(name=u'TQC4H7OHTO2',
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atoms='H:9 C:4 O:5',
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species(name=u'TQC4H7OHIQ-I',
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atoms='H:9 C:4 O:5',
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species(name=u'TQC4H7OHIQ-P',
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species(name=u'IC3H5COHQ',
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species(name=u'CH2CQCOHQ',
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species(name=u'IC3H5Q',
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species(name=u'COHQCYC(COC)',
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species(name=u'QCYC(CCOC)OH',
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species(name=u'HOCOCQ(CH3)2',
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species(name=u'IQC4H7OHTO2',
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species(name=u'IQC4H8OTQ-I',
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species(name=u'IQC4H7OHTQ-P',
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species(name=u'CHOC(CH3)OHCH2Q',
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species(name=u'CO(CH2OOH)2',
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species(name=u'CH3COCHO',
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species(name=u'IC3H5OCH2',
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species(name=u'IC4H7OOCH3',
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species(name=u'IC4H7OOIC4H7',
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species(name=u'C4H71-3',
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species(name=u'C4H71-4',
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2.53369983E+01]),
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species(name=u'C4H72-2',
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atoms='H:7 C:4',
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thermo=(NASA([300.00, 1378.00],
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[ 2.46499885E+00, 2.94957335E-02, -1.08904521E-05,
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1.44728237E+01]),
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8.93155269E-10, -5.20432637E-14, 2.08161211E+04,
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|
-3.11046229E+01])),
|
|
note=u'8/12/15')
|
|
|
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species(name=u'C4H71-O',
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|
atoms='H:7 C:4 O:1',
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|
thermo=(NASA([300.00, 1395.00],
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[-1.60619192E+00, 5.58562682E-02, -4.35595767E-05,
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1.70589279E-08, -2.65635180E-12, 4.85090326E+03,
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3.47112559E+01]),
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7.39574839E-10, -4.26140814E-14, -7.29342884E+02,
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|
-5.52937859E+01])),
|
|
note=u'4/3/0THERM')
|
|
|
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species(name=u'PC4H8OH-2',
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|
atoms='H:9 C:4 O:1',
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thermo=(NASA([300.00, 1396.00],
|
|
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1.02018538E-09, -5.90410746E-14, -1.53023402E+04,
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-4.85296396E+01])))
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species(name=u'SC4H8OH-1',
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atoms='H:9 C:4 O:1',
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thermo=(NASA([300.00, 1405.00],
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|
[ 1.78282749E+00, 5.18872497E-02, -3.89600849E-05,
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2.00308244E+01]),
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9.38017339E-10, -5.37214281E-14, -1.71974443E+04,
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|
-5.03733848E+01])))
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species(name=u'SC4H8OH-3',
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|
atoms='H:9 C:4 O:1',
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thermo=(NASA([300.00, 1403.00],
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|
[ 1.93185505E+00, 4.79506224E-02, -3.23719194E-05,
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1.16232751E-08, -1.72498918E-12, -1.39431370E+04,
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2.03995003E+01]),
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NASA([1403.00, 5000.00],
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9.52692609E-10, -5.44157896E-14, -1.81803642E+04,
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|
-4.56206494E+01])))
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|
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species(name=u'C4H71-3OH',
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|
atoms='H:8 C:4 O:1',
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thermo=(NASA([300.00, 1385.00],
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|
[ 7.16707858E-02, 5.04772909E-02, -3.50356983E-05,
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1.30539199E-08, -2.07783174E-12, -2.16983717E+04,
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2.82072724E+01]),
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1.00099740E-09, -5.85511411E-14, -2.68183960E+04,
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-4.83949774E+01])))
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species(name=u'C4H71-4OH',
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|
atoms='H:8 C:4 O:1',
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|
thermo=(NASA([300.00, 1396.00],
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|
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1.04986646E-08, -1.39007078E-12, -2.00365173E+04,
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3.04092052E+01]),
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NASA([1396.00, 5000.00],
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9.47318576E-10, -5.46543216E-14, -2.48479001E+04,
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|
-4.27998774E+01])))
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|
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species(name=u'C4H71-1OH',
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|
atoms='H:8 C:4 O:1',
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|
thermo=(NASA([300.00, 1402.00],
|
|
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|
1.93726056E-08, -3.38967639E-12, -2.31007894E+04,
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2.79744544E+01]),
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NASA([1402.00, 5000.00],
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8.79089774E-10, -5.04586493E-14, -2.78051048E+04,
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-4.96581579E+01])))
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|
|
|
species(name=u'C4H71-2OH',
|
|
atoms='H:8 C:4 O:1',
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|
thermo=(NASA([300.00, 1404.00],
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|
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|
2.80452715E-08, -5.32187122E-12, -2.51538600E+04,
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2.93802791E+01]),
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8.43591643E-10, -4.83870716E-14, -2.99737946E+04,
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-5.53405024E+01])))
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|
|
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species(name=u'C4H72-1OH',
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|
atoms='H:8 C:4 O:1',
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|
thermo=(NASA([300.00, 1367.00],
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|
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1.55037145E+01]),
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1.07559847E-09, -6.31698641E-14, -2.58627911E+04,
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-4.34782359E+01])))
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|
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species(name=u'C4H72-2OH',
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|
atoms='H:8 C:4 O:1',
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thermo=(NASA([300.00, 1402.00],
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8.48898851E-10, -4.86949390E-14, -3.12496851E+04,
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species(name=u'SQC4H8OP',
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atoms='H:9 C:4 O:3',
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thermo=(NASA([300.00, 1421.00],
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[ 3.92966105E+00, 5.67740736E-02, -3.88077818E-05,
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NASA([1421.00, 5000.00],
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9.86791658E-10, -5.68666168E-14, -2.70686177E+04,
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species(name=u'PQC4H8OS',
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atoms='H:9 C:4 O:3',
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species(name=u'PQC4H7OHS-3',
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atoms='H:9 C:4 O:3',
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species(name=u'NC4KET12OH',
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atoms='H:8 C:4 O:2',
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species(name=u'SQC4H7OHS-4',
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species(name=u'SQC4H8OS',
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species(name=u'NC4KET23OH',
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atoms='H:8 C:4 O:2',
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thermo=(NASA([300.00, 1386.00],
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[ 1.64761234E+00, 4.74122084E-02, -2.72508571E-05,
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species(name=u'SC4H8OH-3O2',
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atoms='H:9 C:4 O:3',
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species(name=u'CCY(COCC)OH',
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species(name=u'C4H7O2-1',
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species(name=u'C4H6-1',
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species(name=u'AC3H5OCH2',
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atoms='H:7 C:4 O:1',
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species(name=u'SC3H5OCH2-1',
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species(name=u'C8H141-5,3-4',
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species(name=u'C8H141-5,3',
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species(name=u'C8H142-6',
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atoms='H:14 C:8',
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species(name=u'C8H131-5,3-4,TA',
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species(name=u'C8H131-5,3,TA',
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species(name=u'C8H131-5,3-4,TAO',
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species(name=u'C8H131-5,3,PAO',
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species(name=u'C4H6OHOOH1-4-3',
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species(name=u'C4H6OHOOH1-3-4',
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species(name=u'C4H6OHOOH1-2-3',
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species(name=u'HOCH2CHO',
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species(name=u'C4H71-4O2',
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species(name=u'C4H6O1-3OOH4',
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species(name=u'C4H72-2O2',
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species(name=u'PC4H8OH-2O2',
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species(name=u'SC4H8OH-1O2',
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species(name=u'C4H71-3OOCH3',
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species(name=u'C4H72-1OOCH3',
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species(name=u'C4H6-2',
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species(name=u'C4H5-I',
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species(name=u'SC3H5CHO',
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species(name=u'SC3H5CO',
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atoms='H:5 C:4 O:1',
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thermo=(NASA([300.00, 1396.00],
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species(name=u'C2H5COCH3',
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atoms='H:8 C:4 O:1',
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thermo=(NASA([300.00, 1454.00],
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note=u'8/12/15')
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species(name=u'C2H5COCH2',
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atoms='H:7 C:4 O:1',
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species(name=u'CH2CH2COCH3',
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atoms='H:7 C:4 O:1',
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species(name=u'CH3CHCOCH3',
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atoms='H:7 C:4 O:1',
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species(name=u'C2H3COCH3',
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atoms='H:6 C:4 O:1',
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thermo=(NASA([300.00, 1390.00],
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species(name=u'CH3CHOOCOCH3',
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atoms='H:7 C:4 O:3',
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species(name=u'CH2CHOOHCOCH3',
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species(name=u'C2H5CHCO',
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thermo=(NASA([300.00, 1550.00],
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species(name=u'NC5H12',
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atoms='H:12 C:5',
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thermo=(NASA([300.00, 1393.00],
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species(name=u'C5H11-1',
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atoms='H:11 C:5',
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species(name=u'C5H11-2',
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species(name=u'C5H11-3',
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species(name=u'C5H11O2H-1',
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species(name=u'C5H11O2H-2',
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species(name=u'C5H11O2H-3',
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species(name=u'C5H10OOH2-1',
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species(name=u'NC5DIONE13',
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species(name=u'NC5DIONE24',
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species(name=u'C5H10OH23',
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species(name=u'O2C5H10OH23',
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species(name=u'OCH2CHO',
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atoms='H:3 C:2 O:2',
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note=u'9/8/14')
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species(name=u'CH2OCH2CHO',
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atoms='H:5 C:3 O:2',
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species(name=u'C2H4OCHO',
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atoms='H:5 C:3 O:2',
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species(name=u'C5H10OOH1-3OH',
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atoms='H:12 C:5 O:3',
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species(name=u'C5H10OOH2-4OH',
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atoms='H:12 C:5 O:3',
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species(name=u'C5H10OOH3-1OH',
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species(name=u'NC5CYCPER13',
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species(name=u'NC5CYCPER24',
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species(name=u'NC5CYCPER31',
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species(name=u'IC5H12',
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species(name=u'C5H9OA-AOOH-D',
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species(name=u'NEOC5H10OOH-O2',
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species(name=u'C6H13-3',
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species(name=u'C6H13OOH-1',
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species(name=u'C6H13OOH-3',
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species(name=u'C6H13O2-1',
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species(name=u'C6H13O2-2',
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species(name=u'C6H13O2-3',
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species(name=u'C6H13O-1',
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species(name=u'C6H13O-2',
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species(name=u'C6H13O-3',
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species(name=u'C6H12OOH1-2',
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species(name=u'C6H12OOH1-3',
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species(name=u'C6H12OOH1-4',
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species(name=u'C6H12OOH2-3O2',
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species(name=u'C6H11Q12-3',
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species(name=u'C6H11Q12-4',
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species(name=u'C6H11Q12-5',
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species(name=u'C6H11Q12-6',
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species(name=u'C6H11Q13-2',
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species(name=u'C6H11Q13-4',
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species(name=u'C6H11Q13-5',
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species(name=u'C6H11Q13-6',
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species(name=u'C6H11Q14-2',
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species(name=u'C6H11Q14-3',
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species(name=u'C6H11Q14-5',
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species(name=u'C6H11Q14-6',
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species(name=u'C6H11Q15-2',
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species(name=u'C6H11Q15-3',
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species(name=u'C6H11Q15-4',
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species(name=u'C6H11Q15-6',
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species(name=u'C6H11Q23-1',
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species(name=u'C6H11Q23-4',
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species(name=u'C6H11Q23-5',
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species(name=u'C6H11Q23-6',
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species(name=u'C6H11Q24-1',
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species(name=u'C6H11Q24-3',
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species(name=u'C6H11Q24-5',
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species(name=u'C6H11Q24-6',
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species(name=u'C6H11Q25-1',
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species(name=u'C6H11Q25-3',
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species(name=u'C6H11Q34-1',
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species(name=u'C6H11Q34-2',
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species(name=u'C6KET12',
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species(name=u'C6H11O24-3OOH',
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species(name=u'C6H111-4',
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species(name=u'C6H111-5',
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species(name=u'C6H112-4',
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species(name=u'C6H112-5',
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species(name=u'C6H112-6',
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species(name=u'C6H113-1',
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species(name=u'C6H12OH-1J2',
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species(name=u'C6H12OH-2J1',
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species(name=u'C6H12OH-2J3',
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species(name=u'C6H12OH-3J2',
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species(name=u'C6H12OH-3J4',
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species(name=u'C6H12OH-2O2-3',
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species(name=u'C6H11-2D4O',
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1.38318161E-09, -8.09557361E-14, -9.67476730E+03,
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species(name=u'C6H11-2D5O',
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atoms='H:11 C:6 O:1',
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species(name=u'C6H11-2D6O',
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atoms='H:11 C:6 O:1',
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1.35366557E-09, -7.85302933E-14, -7.59824209E+03,
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species(name=u'C6H11-3D1O',
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atoms='H:11 C:6 O:1',
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4.84570137E-09, 2.08901971E-13, -9.52014318E+02,
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1.35514342E-09, -7.85422000E-14, -7.51901058E+03,
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species(name=u'C6H11-3D2O',
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atoms='H:11 C:6 O:1',
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1.39731901E-09, -8.17627196E-14, -9.57080422E+03,
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species(name=u'NC5H11CO',
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atoms='H:11 C:6 O:1',
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thermo=(NASA([300.00, 1387.00],
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species(name=u'NC5H10CHO-1',
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atoms='H:11 C:6 O:1',
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thermo=(NASA([300.00, 1393.00],
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species(name=u'NC5H10CHO-2',
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atoms='H:11 C:6 O:1',
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species(name=u'NC5H10CHO-3',
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atoms='H:11 C:6 O:1',
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species(name=u'NC5H10CHO-4',
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atoms='H:11 C:6 O:1',
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species(name=u'NC5H10CHO-5',
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atoms='H:11 C:6 O:1',
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species(name=u'C6H10D13',
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species(name=u'C6H10D24',
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species(name=u'C6H101-5',
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species(name=u'C6H9-A',
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species(name=u'NC7H16',
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species(name=u'C7H15-1',
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species(name=u'C7H15-2',
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species(name=u'C7H15-3',
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species(name=u'C7H15-4',
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species(name=u'C7H15OOH-1',
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species(name=u'C7H15OOH-2',
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species(name=u'C7H15OOH-3',
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species(name=u'C7H15OOH-4',
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species(name=u'C7H15-1O2',
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species(name=u'C7H15-2O2',
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species(name=u'C7H15-3O2',
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species(name=u'C7H15-4O2',
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species(name=u'C7H15-1O',
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species(name=u'C7H15-2O',
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species(name=u'C7H15-3O',
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species(name=u'C7H15-4O',
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species(name=u'C7H14OOH1-2',
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species(name=u'C7H14OOH1-3',
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species(name=u'C7H14OOH1-4',
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species(name=u'C7H14OOH1-5',
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species(name=u'C7H14OOH2-1',
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species(name=u'C7H14OOH2-3',
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species(name=u'C7H14OOH2-4',
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species(name=u'C7H14OOH2-5',
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species(name=u'C7H14OOH2-6',
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species(name=u'C7H14OOH3-1',
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species(name=u'C7H14OOH3-2',
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species(name=u'C7H14OOH3-4',
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species(name=u'C7H14OOH3-5',
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species(name=u'C7H14OOH3-6',
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species(name=u'C7H14OOH3-7',
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species(name=u'C7H14OOH4-1',
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species(name=u'C7H14OOH4-2',
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species(name=u'C7H14OOH4-3',
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species(name=u'C7H14O1-2',
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species(name=u'C7H14O1-3',
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species(name=u'C7H14O1-4',
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species(name=u'C7H14O1-5',
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species(name=u'C7H14O2-3',
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species(name=u'C7H14O2-4',
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species(name=u'C7H14O2-5',
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species(name=u'C7H14O2-6',
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species(name=u'C7H13Q14-3',
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species(name=u'C7H13Q14-5',
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species(name=u'C7H13Q14-7',
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species(name=u'C7H13Q15-2',
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species(name=u'C7H13Q15-3',
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species(name=u'C7H13Q15-6',
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species(name=u'C7H13Q15-7',
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species(name=u'C7H13Q23-4',
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species(name=u'C7H13Q23-5',
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species(name=u'C7H13Q24-3',
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species(name=u'C7H13Q25-6',
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species(name=u'C7H13Q26-4',
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species(name=u'C7H13Q34-5',
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species(name=u'C7H13Q34-7',
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species(name=u'C7H13Q35-1',
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species(name=u'C7H13Q35-2',
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species(name=u'C7H13Q35-4',
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species(name=u'C7KET15O',
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species(name=u'C7KET25O',
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species(name=u'C7KET34O',
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species(name=u'C7KET35O',
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species(name=u'C7KET36O',
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species(name=u'C7KET37O',
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species(name=u'C7H14OOH3-2O',
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species(name=u'C7H14OOH3-4O',
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species(name=u'C7H14OOH3-5O',
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species(name=u'C7H14OOH3-6O',
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species(name=u'C7H14OOH3-7O',
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species(name=u'C7H14OOH4-1O',
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species(name=u'C7H14OOH4-2O',
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species(name=u'C7H14OOH4-3O',
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species(name=u'C6H11O13-6',
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species(name=u'C6H11O14-6',
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species(name=u'C6H11O15-6',
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species(name=u'C6H11O23-1',
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species(name=u'C6H11O23-6',
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species(name=u'C6H11O24-1',
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species(name=u'C6H11O24-6',
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species(name=u'C6Y2-1J',
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species(name=u'C6Y3-6J',
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species(name=u'C6Y3-1J',
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species(name=u'C7H131-5',
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species(name=u'C7H132-4',
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species(name=u'C7H132-5',
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species(name=u'C7H133-6',
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species(name=u'C7H133-7',
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species(name=u'C7H13-1D3O',
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species(name=u'C7H13-2D4O',
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species(name=u'C7H13-3D5O',
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species(name=u'C7H14OH-1J2',
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species(name=u'C7H14OH-2J1',
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species(name=u'C7H14OH-2J3',
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species(name=u'C7H14OH-3J2',
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species(name=u'C7H14OH-3J4',
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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])
|
|
# <BASED ON C2H3+O2 FROM KLIPPENSTEIN>
|
|
# \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])
|
|
# <HALF THE RATES OF ABSTRACTION FROM 1,3-BUTADIENE>
|
|
|
|
# Reaction 2255
|
|
reaction('C4H4 + CH3 <=> C4H3-N + CH4', [1.000000e+14, 0.0, 22800.0])
|
|
# <HALF THE RATES OF ABSTRACTION FROM 1,3-BUTADIENE>
|
|
# ______________________________________________________________________________
|
|
# \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
|
|
# ------------------------------------------------------------------------------
|