!**************************************************************************** ! ! A 57-species skeletal HyChem model for Gasoline Shell A ! ! Developed by Ji-Woong Park, Tianfeng Lu (tianfeng.lu@uconn.edu) ! University of Connecticut ! ! based on ! ! HyChem model for Shell A Fuel ! Version 2.5 - Full model with NTC chemistry ! ! Copyright © 2020 HyChem ! !**************************************************************************** ! ! HyChem model for Shell A Fuel ! Version 2.5 - Full model with NTC chemistry ! ! R. Xu, C. Saggese, R. Lawson, A. Movaghar, T. Parise, J. Shao, ! R. Choudhary, J. Park, T. Lu, R.K. Hanson, D.F. Davidson, F.N. Egolfopoulos, ! A. Aradi, A. Prakash, V.R.R. Mohan, R. Cracknell, H. Wang, ! A physics-based approach to modeling real-fuel combustion chemistry ! - VI. Predictive kinetic models of gasoline fuels, ! Combustion and Flame 220 (2020) 475-487. ! ! Please contact Hai Wang at haiwang@stanford.edu for questions and comments. ! ! Copyright © 2020 HyChem ! !**************************************************************************** ! ! Model description: Eight reaction steps to describe the base hydrocarbon ! part (SAC8H16) of Shell A fuel high-temperature thermal decomposition. ! Additional eight reaction steps are added to describe the low-temperature ! fuel oxidation chemistry. ! ! The high-temperature pyrolysis products from the base hydrocarbon are ! considered as C2H4, CH4, C3H6, i-C4H8, benzene, tuluene, H2, CH3 ! and H. The oxidation kinetics of these cracking products are described by ! USC Mech IIa. The ethanol component in the fuel is modeled using a detailed ! sub-model from Aramco 2.0. ! !**************************************************************************** ! ! IMPORTANT NOTE FOR USERS ! PLEASE DO NOT TREAT SAC8H16 AS THE SHELL A FUEL, IT IS THE HYDROCARBON ! PART OF THE FUEL! ! ! To model the entire Shell A fuel, both the hydrocarbon component (SAC8H16) ! and ethanol (C2H5OH) need to be specified in the reactant. Details can be ! found in Section 3.1 of the following paper. ! ! R. Xu, C. Saggese, R. Lawson, A. Movaghar, T. Parise, J. Shao, ! R. Choudhary, J. Park, T. Lu, R.K. Hanson, D.F. Davidson, F.N. Egolfopoulos, ! A. Aradi, A. Prakash, V.R.R. Mohan, R. Cracknell, H. Wang, ! A physics-based approach to modeling real-fuel combustion chemistry ! - VI. Predictive kinetic models of gasoline fuels, ! Combustion and Flame 220 (2020) 475-487. ! !**************************************************************************** ELEMENTS O H C N AR HE END SPECIES SAC8H16 C2H5OH C2H4 CH4 C3H6 iC4H8 H2 C2H6 CO C6H6 C2H2 C6H5CH3 C5H6 pC3H4 CH3 O2 H OH HO2 O H2O H2O2 CH2 CH2* HCO CH2O CH3O CO2 C2H3 C2H5 HCCO CH2CO CH3CO CH2CHO CH3CHO C3H3 aC3H5 CH3CCH2 iC3H7 C2H3CHO iC4H7 tC4H9 C5H4O C5H5 C6H5 C6H5CH2 C6H5O C6H5CO C6H5CHO SAC8H15 SAC8H15O2 SAC8H14OOH SAC8H14 SAC8H15O4 SAC8H14O3 SC2H4OH N2 END REACTIONS !For ChemKin Pro users, please uncomment the following line and comment out the above "REACTIONS" line !REACTIONS MAXSP=12 ! !R1 SAC8H16 => 0.4850536C2H4+0.2425268C3H6+1.0089114iC4H8+0.1666667C6H6+0.1666667C6H5CH3+1.9H+0.1CH3 3.41E+26 -2.58 88451.5 !R2 SAC8H16+H => H2+SAC8H15 6.25E-02 4.82 1283.5 !R3 SAC8H16+CH3 => CH4+SAC8H15 1.84E-07 5.95 4748.4 !R4 SAC8H16+OH => H2O+SAC8H15 5.18E+08 1.32 0.0 !R5 SAC8H16+O2 => HO2+SAC8H15 1.46E+14 0.07 47541.0 !R6 SAC8H16+HO2 => H2O2+SAC8H15 3.11E+04 2.94 14877.4 !R7 SAC8H16+O => OH+SAC8H15 3.39E+01 3.93 716.4 !R8 SAC8H15=>0.4765933C2H4+0.2382967C3H6+0.9913142iC4H8+0.1666667C6H6+0.1666667C6H5CH3+0.8H+0.2CH3 5.70E+12 0.00 27055.5 !R9 SAC8H15+O2 = SAC8H15O2 6.00E+09 0.00 0.0 !R10 SAC8H15O2 => SAC8H14OOH 2.00E+12 0.00 17017.2 !R11 SAC8H14OOH => SAC8H15O2 1.00E+11 0.00 12500.0 !R12 SAC8H14OOH = HO2+SAC8H14 8.50E+12 0.00 25573.6 !R13 SAC8H14 => 0.3017484C2H4+0.1508742C3H6+0.6276368iC4H8+0.3333333C6H6+0.3333333C6H5CH3+1.9H+0.1CH3 3.50E+16 0.00 70985.0 !R14 SAC8H14OOH+O2 = SAC8H15O4 4.00E+11 0.00 0.0 !R15 SAC8H15O4 = OH+SAC8H14O3 1.50E+12 0.00 0.0 !R16 SAC8H14O3 => CH2O+OH+CO+0.2241963C2H4+0.1120981C3H6+0.4663283iC4H8+0.25C6H6+0.25C6H5CH3+1.9H+0.1CH3 3.50E+14 0.00 42065.0 !R17 H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00 !R18 O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19 !R19 OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80 !R20 OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11 !R21 H+H+M = H2+M 1.780E+18 -1.000 0.00 !GRI3.0 * 1.78 H2/0.0/ H2O/0.0/ CO2/0.0/ !R22 H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0 !R23 H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94 !R24 H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0 !R25 H+OH+M = H2O+M 4.400E+22 -2.000 0.00 !GRI3.0 * 2.00 H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ !R26 O+H+M = OH+M 9.428E+18 -1.000 0.00 !86TSA/HAM * 2.00 H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ !R27 O+O+M = O2+M 1.200E+17 -1.000 0.00 !GRI3.0 H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ !R28 H+O2(+M) = HO2(+M) 5.116E+12 0.440 0.00 !00 TROE - Based on M=N2 * 1.10 LOW / 6.328E+19 -1.400 0.00 / TROE/ 0.5 1E-30 1E+30 / O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ !R29 H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 !R30 OH+OH(+M) = H2O2(+M) 1.110E+14 -0.370 0.00 !88ZEL/EWI * 1.50 LOW / 2.010E+17 -0.584 -2293.00 /!Fit 88ZEL/EWI and 92BAU/COB TROE / 0.7346 94. 1756.00 5182.0 /!H2O=6xN2 88ZEL/EWI H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ !R31 HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0 !R32 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 !R33 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 !R34 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE !R35 HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE !R36 OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 Duplicate !R37 OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07 Duplicate !R38 OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 Duplicate !R39 OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 Duplicate !R40 OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07 Duplicate !R41 H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 !R42 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM !R43 H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM !R44 H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE !R45 H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K !R46 CO+O(+M)=CO2(+M) 1.362E+10 0.000 2384.00 !99MUE/KIM * 0.76 LOW / 1.173E+24 -2.79 4191. / H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ !R47 CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG DUPLICATE !R48 CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG DUPLICATE !R49 CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 !R50 CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG !R51 HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 !R52 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 !R53 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 !R54 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM !R55 HCO+M = CO+H+M 1.870E+17 -1.000 17000.00 !02FRI/DAV * 2.00 H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/ !R56 HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 !R57 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB !R58 CO+H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.00 !GRI LOW / 5.070E+27 -3.420 84350.00 / TROE/ 0.9320 197.00 1540.00 10300. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R69 HCO+H(+M) = CH2O(+M) 1.090E+12 0.480 -260.00 !GRI LOW / 1.350E+24 -2.570 1425.00 / TROE/ 0.7824 271.0 2755.00 6570.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R70 CH2+H(+M) = CH3(+M) 2.500E+16 -0.800 0.00 !GRI LOW / 3.200E+27 -3.140 1230.00 / TROE/ 0.6800 78.00 1995.0 5590.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R71 CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI !R72 CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI !R74 CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI !R75 CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI## !R76 CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI## !R77 CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.00 !GRI !R79 CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.00 !GRI LOW / 2.690E+33 -5.110 7095.00 / TROE/ 0.5907 275.0 1226.00 5185.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R81 CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI !R82 CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI !R85 CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI !R86 CH2*+O = HCO+H 1.500E+13 0.000 0.00 !GRI !R87 CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI !R88 CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI !R89 CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI !R90 CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI !R92 CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI !R93 CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI !R94 CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI !R95 CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI !R97 CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.00 !GRI LOW / 2.200E+30 -4.800 5560.00 / TROE/ 0.7580 94.00 1555.0 4200.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R98 CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI !R99 CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI !R100 CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI !R101 CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI !R102 CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI !R104 CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 !GRI LOW / 2.477E+33 -4.760 2440.00 / TROE/ 0.7830 74.00 2941.00 6964.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R105 CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI !R107 CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI !R108 CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI !R109 CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI !R110 CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI !R111 CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI !R112 CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI !R113 CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI !R116 CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI !R117 CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI !R118 CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI !R119 CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.00 !GRI !R120 CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.00 !GRI LOW / 1.770E+50 -9.670 6220.00 / TROE/ 0.5325 151.0 1038.00 4970.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R121 CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI !R122 CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated !R126 CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI !R127 CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI !R128 CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI !R129 CH3O+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI !R130 CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI !R131 CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI !R139 CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI !R140 CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI !R141 CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI !R143 CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI !R144 CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI !R163 HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI !R164 HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI !R165 HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI !R167 HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI !R168 HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.00 !GRI !R171 C2H3 (+M) = C2H2+H (+M) 3.860E+08 1.620 37048.2 !96KNY/SLA LOW / 2.565E+27 -3.400 35798.72 / TROE/ 1.9816 5383.7 4.2932 -0.0795 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ !R173 C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio) !R174 C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio) !R175 C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI !R178 C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI !R179 C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated !R180 C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA !R181 C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE !R185 C2H2+HCCO = C3H3+CO 1.00E+11 0.000 3000.00 !89MIL/BOW; 83HOM/WEL !R186 C2H2+CH3 = pC3H4+H 2.56E+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm !R188 C2H2+CH3 = CH3CCH2 4.99E+22 -4.39 18850.0 !99DAV/LAW RRKM 1 atm !R190 C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm !R196 CH2CO+H (+M) = CH2CHO (+M) 3.300E+14 -0.060 8500.00 !calculated RRKM LOW /3.800E+41 -7.640 11900.00 / TROE /0.337 1707. 3200. 4131. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R197 CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI !R198 CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM !R199 CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI !R200 CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI !R201 CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI !R203 C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.00 !GRI1.2 LOW / 1.400E+30 -3.860 3320.00 / TROE/ 0.7820 207.50 2663.00 6095.00/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ !R204 C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM !R206 C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM !R207 C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM !R208 C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM !R209 C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA !R210 C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA !R211 C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA !R212 C2H3+HO2 = CH2CHO+OH 1.000E+13 0.000 0.00 !Estimated !R213 C2H3+H2O2 = C2H4+HO2 1.210E+10 0.000 -596.00 !86TSA/HAM !R214 C2H3+HCO = C2H4+CO 9.033E+13 0.000 0.00 !86TSA/HAM !R215 C2H3+HCO = C2H3CHO 1.800E+13 0.00 0.0 !86TSA/HAM !R216 C2H3+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM !R217 C2H3+CH3 (+M) = C3H6(+M) 2.500E+13 0.000 0.00 !86TSA/HAM LOW / 4.270E+58 -11.940 9769.80 / TROE / 0.175 1340.6 60000.0 10139.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R218 C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM !R225 C2H3+C2H3 = C2H2+C2H4 9.600E+11 0.00 0. !NIST DB !R226 CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm !R227 CH2CHO+H (+M) = CH3CHO (+M) 1.000E+14 0.000 0.00 !Calculated RRKM LOW /5.200E+39 -7.297 4700.00 / TROE /0.55 8900. 4350. 7244. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R228 CH2CHO+H = CH3CO+H 5.000E+12 0.000 0.00 !Estimated !R229 CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated !R230 CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT !R231 CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT !R232 CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT !R233 CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB !R234 CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB !R235 CH3+CO (+M) = CH3CO (+M) 4.850E+07 1.650 6150.00 !kinf, RRKM LOW /7.800E+30 -5.395 8600.00 / TROE /0.258 598. 21002. 1773. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R236 CH3CO+H (+M) = CH3CHO (+M) 9.600E+13 0.000 0.00 !86TSA/HAM LOW /3.850E+44 -8.569 5500.00 / TROE /1.0000 2900. 2900. 5132. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ !R237 CH3CO+H = CH3+HCO 9.600E+13 0.000 0.00 !86TSA/HAM !R238 CH3CO+O = CH2CO+OH 3.900E+13 0.000 0.00 !92BAU/COB !R239 CH3CO+O = CH3+CO2 1.500E+14 0.000 0.00 !86TSA/HAM; 92BAU/COB !R240 CH3CO+OH = CH2CO+H2O 1.200E+13 0.000 0.00 !86TSA/HAM !R241 CH3CO+OH = CH3+CO+OH 3.000E+13 0.000 0.00 !86TSA/HAM !R242 CH3CO+HO2 = CH3+CO2+OH 3.000E+13 0.000 0.00 !86TSA/HAM !R243 CH3CO+H2O2 = CH3CHO+HO2 1.800E+11 0.000 8226.00 !86TSA/HAM !R244 CH3 + HCO (+M) = CH3CHO (+M) 1.800E+13 0.000 0.00 ! TS1, RRKM LOW / 2.200E+48 -9.588 5100.00 / TROE / 0.6173 13.076 2078. 5093. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ !R245 CH3CHO+H = CH3CO+H2 4.100E+09 1.160 2400.00 !92BAU/COB !R246 CH3CHO+H = CH4+HCO 5.000E+10 0.0 00.00 !67LAM/CHR !R247 CH3CHO+O = CH3CO+OH 5.800E+12 0.000 1800.00 !92BAU/COB !R248 CH3CHO+OH = CH3CO+H2O 2.350E+10 0.730 -1110.00 !92BAU/COB !R249 CH3CHO+CH3 = CH3CO+CH4 2.000E-06 5.600 2460.00 !92BAU/COB !R250 CH3CHO+HCO = CO+HCO+CH4 8.000E+12 0.000 10400.00 !NIST DB !R251 CH3CHO+O2 = CH3CO+HO2 3.000E+13 0.000 39100.00 !92BAU/COB !R265 C2H4+H(+M) = C2H5(+M) 1.37E+09 1.463 1355. !F=2 MK04, corrected from initial USC Mech II LOW /2.90E+39 -6.642 5769./ ! MK04 TROE/1.569 -9147 299 152.4/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R266 C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN !R267 C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR !R268 C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR !R269 C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR !R270 C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 !R271 C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated !R274 C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated !R276 C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated !R277 C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI !R280 C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM !R283 C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.00 !GRI LOW / 1.990E+41 -7.080 6685.00 / TROE / 0.8422 125.0 2219.00 6882.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !R284 C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI !R285 C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM !R286 C2H5+O = CH3CHO+H 8.020E+13 0.000 0.00 !86TSA/HAM !R287 C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA !R288 C2H5+HO2 = C2H6+O2 3.000E+11 0.000 0.00 !86TSA/HAM !R289 C2H5+HO2 = C2H4+H2O2 3.000E+11 0.000 0.00 !86TSA/HAM !R290 C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM !R291 C2H5+H2O2 = C2H6+HO2 8.700E+09 0.000 974.00 !86TSA/HAM !R294 C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm !R295 C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI !R296 C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI !R297 C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI !R298 C2H6+CH2* = C2H5+CH3 4.00E+13 0.000 -550.00 !GRI !R299 C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI !R300 C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated !R303 C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT !R304 C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated !R306 C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW !R308 C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated !R313 C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN !R314 C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE !R315 C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE !R330 pC3H4+H = CH3CCH2 1.66E+47 -10.58 13690.0 !99DAV/LAW RRKM 1 atm !R332 pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm !R333 pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE !R335 pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU# !R336 pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU# !R337 pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW !R339 pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER !R341 aC3H5+H(+M) = C3H6(+M) 2.00E+14 0.00 0.0 !91TSA LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R343 aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA !R344 aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm !R347 aC3H5+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 !93BOZ/DEA RRKM 1 atm !R348 aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm !R349 aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB !R350 aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB !R351 aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA !R354 aC3H5 = CH3CCH2 7.06E+56 -14.08 75868.0 !99DAV/LAW RRKM 1 atm !R358 CH3CCH2+H = pC3H4+H2 3.34E+12 0.00 0.0 !99DAV/LAW !R359 CH3CCH2+O = CH3+CH2CO 6.00E+13 0.00 0.0 !Estimated !R360 CH3CCH2+OH = CH3+CH2CO+H 5.00E+12 0.00 0.0 !Estimated !R361 CH3CCH2+O2 = CH3CO+CH2O 1.00E+11 0.00 0.0 !99DAV/LAW !R362 CH3CCH2+HO2 = CH3+CH2CO+OH 2.00E+13 0.00 0.0 !Estimated !R363 CH3CCH2+HCO = C3H6+CO 9.00E+13 0.00 0.0 !Estimated !R364 CH3CCH2+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 !99DAV/LAW !R365 CH3CCH2+CH3 = iC4H8 2.00E+13 0.00 0.0 ! PW P !R374 C3H6+H(+M) = iC3H7(+M) 1.33E+13 0.00 1559.8 !91TSA LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R375 C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !R376 C3H6+H = aC3H5+H2 1.92E+06 2.309 4674 !Kun_HHC, JPC 2009 !R377 C3H6+H = CH3CCH2+H2 4.00E+05 2.50 9790.0 !91TSA !R379 C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA !R380 C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA !R381 C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA !R382 C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA !R383 C3H6+O = CH3CCH2+OH 6.00E+10 0.70 7630.0 !91TSA !R385 C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA !R386 C3H6+OH = CH3CCH2+H2O 1.10E+06 2.00 1450.0 !91TSA !R388 C3H6+HO2 = aC3H5+H2O2 9.60E+03 2.60 13910.0 !91TSA !R389 C3H6+CH3 = aC3H5+CH4 4.54E+01 3.268 7152.0 !Kun, CBS-QB3 03.2014 !R390 C3H6+CH3 = CH3CCH2+CH4 8.40E-01 3.50 11660.0 !91TSA !R394 C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H !R395 C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O !R396 C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O !R397 C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH !R408 iC3H7+H = CH3+C2H5 1.40E+28 -3.94 15916.0 !88TSA RRKM 1 atm !R409 iC3H7+H = C3H6+H2 3.20E+12 0.00 0.0 !88TSA !R410 iC3H7+O = CH3CHO+CH3 9.60E+13 0.00 0.0 !88TSA !R411 iC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA !R412 iC3H7+O2 = C3H6+HO2 1.30E+11 0.00 0.0 !88TSA !R413 iC3H7+HO2 = CH3CHO+CH3+OH 2.40E+13 0.00 0.0 !88TSA !R415 iC3H7+CH3 = CH4 + C3H6 2.20E+14 -0.68 0.0 !88TSA !R562 iC4H7+H(+M) = iC4H8(+M) 1.00E+14 0.00 0.0 ! =(aC3H5+H) TS5 600cm-1 / 2 LOW / 6.70E+59 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R563 iC4H7+H = CH3CCH2+CH3 1.30E+45 -8.19 37890.0 ! =(aC3H5+H) TS5 1 atm /2 !R564 iC4H7+O = CH2O+CH3CCH2 9.00E+13 0.00 0.0 ! Estimated !R566 iC4H7+HO2 = CH3CCH2+CH2O+OH 1.00E+13 0.00 0.0 ! Estimated !R567 iC4H7+O2 = CH2O+CH2CO+CH3 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 !R568 iC4H7+O2 = C2H4+CH2CO+OH 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 !R589 iC4H8+H = iC4H7+H2 4.36E+06 2.3 4430 !HHC, JPC 2009 !R590 iC4H8+H <=> C3H6+CH3 6.16E+22 -2.538 11629. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 7% err !R592 tC4H9 <=> C3H6+CH3 9.46E+54 -12.991 55931. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 40% err !R593 iC4H8+O = CH3+CH3+CH2CO 2.40E+08 1.65 327.0 ! =(C3H6+O) TS5 * 2 due to symmetry !R594 iC4H8+O = iC3H7+HCO 7.00E+07 1.65 -972.0 ! =(C3H6+O) TS5 k(c) * 2 due to symmetry !R595 iC4H8+O = iC4H7+OH 1.93E+05 2.50 3640.0 ! =(iC4H10+O)*2/3 TS4 * corrected w symmetry etc !R596 iC4H8+OH = iC4H7+H2O 1.00E+08 1.53 775.0 ! =(iC4H10+OH)*2/3 TS4 * corrected !R597 iC4H8+HO2 = iC4H7+H2O2 1.33E+04 2.55 15500.0 ! =(iC4H10+HO2)*2/3 TS4 * corrected !R598 iC4H8+HO2 = CH2O+C3H6+OH 2.18E+12 0.00 14200.00 ! =(C3H6+HO2) * 2 !R599 iC4H8+O2 = iC4H7+HO2 1.80E+13 0.00 50900.0 ! =(iC4H10+O2)*2/3 TS4 * corrected !R600 iC4H8+CH3 = iC4H7+CH4 8.91E+01 3.218 7035.0 ! Kun 2014 CBS-QB3 !R635 tC4H9(+M) = iC4H8+H(+M) 8.30E+13 0.00 38150.4 ! TS4 600cm-1 LOW / 1.90E+41 -7.36 36631.7 / TROE / 0.293 649.0 60000.0 3425.9 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R637 tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 1 atm !R638 tC4H9+H = iC4H8+H2 5.42E+12 0.00 0.0 ! TS4 !R639 tC4H9+O = iC4H8+OH 1.80E+14 0.00 0.0 ! TS4 !R641 tC4H9+OH = iC4H8+H2O 1.80E+13 0.00 0.0 ! TS4 !R642 tC4H9+O2 = iC4H8+HO2 4.80E+11 0.00 0.0 ! TS4 !R645 tC4H9+CH3 = iC4H8+CH4 3.80E+15 -1.00 0.0 ! TS4 !R688 C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) !R689 C6H5CH3 + O2 = C6H5CH2 + HO2 3.000E+14 0.000 42992.00 ! 98-ENG-FIT !R690 C6H5CH3 + OH = C6H5CH2 + H2O 1.620E+13 0.000 2770.00 ! 05-VAS-DAV !R692 C6H5CH3 + H = C6H5CH2 + H2 1.259E+14 0.000 8359.00 ! 90-HIP-REI !R693 C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) !R695 C6H5CH3 + CH3 = C6H5CH2 + CH4 3.160E+11 0.000 9500.00 ! 76-KER-PAR !R696 C6H5CH3 + C6H5 = C6H5CH2 + C6H6 2.103E+12 0.000 4400.00 ! 88-FAH-STE !R697 C6H5CH3 + HO2 = C6H5CH2 + H2O2 3.975E+11 0.000 14069.00 ! 94-BAULCH !R699 C6H5CH2 + H (+M) = C6H5CH3 (+M) 1.000E+14 0.000 0.00 ! kinf (assumed, reduced from 2.6E14) LOW /1.100E+103 -24.63 14590.00 / ! k0 (RRKM) TROE /0.431 383. 152. 4730. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ !R700 C6H5CH2 + H = C6H5 + CH3 1.500E+66 -13.940 64580.00 ! RRKM at 1 atm, !R701 C6H5CH2 + O = C6H5CHO + H 4.000E+14 0.000 0.00 ! (90a-HIP-REI) !R703 C6H5CH2 + HO2 = C6H5CHO + H + OH 5.000E+12 0.000 0.00 ! 90a-HIP-REI !R710 C6H5 + HCO = C6H5CHO 1.000E+13 0.000 0.00 ! Est. !R711 C6H5CHO = C6H5CO + H 3.980E+15 0.000 86900.00 ! 86-GRE,Eamodified !R712 C6H5CHO + O2 = C6H5CO + HO2 1.020E+13 0.000 38950.00 ! est. Tsang !R713 C6H5CHO + OH = C6H5CO + H2O 2.350E+10 0.730 -1110.00 ! est.,(CH3CHO+OH) !R714 C6H5CHO + H = C6H5CO + H2 4.100E+09 1.160 2400.00 ! est.,(CH3CHO+H). !R715 C6H5CHO + H = C6H6 + HCO 1.930E+06 2.170 4163.00 ! est.,(C6H5CH3 + H = C6H6 + CH3) !R716 C6H5CHO + O = C6H5CO + OH 5.800E+12 0.000 1800.00 ! est.,(CH3CHO+O) !R717 C6H5CHO + C6H5CH2 = C6H5CO + C6H5CH3 2.000E-06 5.600 2460.00 ! est.(C6H5CHO + CH3) !R718 C6H5CHO + CH3 = C6H5CO + CH4 2.000E-06 5.600 2460.00 ! est.(CH3CHO+CH3). !R719 C6H5CHO + C6H5 = C6H5CO + C6H6 2.103E+12 0.000 4400.00 ! est.(C6H5CH3+C6H5) !R720 C6H5CO + H2O2 = C6H5CHO + HO2 1.800E+11 0.000 8226.00 ! est.(CH3CO+H2O2 = CH3CHO+HO2) !R728 C6H5CO = C6H5 + CO 5.270E+14 0.000 29013.00 ! 00-NAM-LIN (rep 5/1) !R729 C6H5 + H (+M) = C6H6 (+M) 1.000E+14 0.000 0.00 ! LOW / 6.600E+75 -16.300 7000.00 /! (HW, RRKM) TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ !R730 C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ !R732 C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM !R733 C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon !R734 C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN !R737 C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER !R739 C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER !R740 C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. !R741 C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. !R742 C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 !R743 C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) !R744 C6H5 + C2H6 = C6H6 + C2H5 2.100E+11 0.000 4443.00 ! 01-PAR-LIN (added 5/2) !R745 C6H5 + CH2O = C6H6 + HCO 8.550E+04 2.190 38.00 ! 00-CHO-LIN (added 5/1) !R749 C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 !R750 C6H5O + H = C5H6 + CO 5.000E+13 0.000 0.00 ! added 9/25 !R751 C6H5O = CO + C5H5 3.760E+54 -12.060 72800.00 ! DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) !R760 C5H6 + H = C2H2 + aC3H5 7.740E+36 -6.180 32890.00 ! 98-ZHO-BOZ !R762 C5H6 + H = C5H5 + H2 3.030E+08 1.710 5590.00 ! 02-MOS-LIN !R763 C5H6 + O = C5H5 + OH 4.770E+04 2.710 1106.00 ! 98-ZHO-BOZ est. !R767 C5H6 + OH = C5H5 + H2O 3.080E+06 2.000 0.00 ! 98-ZHO-BOZ est. !R768 C5H6 + HO2 = C5H5 + H2O2 1.100E+04 2.600 12900.00 ! 98-ZHO-BOZ est. !R769 C5H6 + O2 = C5H5 + HO2 4.000E+13 0.000 37150.00 ! 98-ZHO-BOZ est. !R770 C5H6 + HCO = C5H5 + CH2O 1.080E+08 1.900 16000.00 ! 98-ZHO-BOZ est. !R771 C5H6 + CH3 = C5H5 + CH4 0.180E+00 4.000 0.00 ! 98-ZHO-BOZ est. !R772 C5H5 + H (+M)= C5H6 (+M) 1.000E+14 0.000 0.00 ! 92-EMD-BRE, est., 94-FRA-HER LOW / 4.400E+80 -18.280 12994.0 / !96-DAV-WAN, 97-WAN-FRE TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ !R775 C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ !R783 C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm !R795 C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 ! RRKM (10/18) !R797 C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O !R808 aC3H5+iC4H8=C3H6+iC4H7 56.58 3.51 15380.0 !Kun CBS-QB3 March 2014 !R810 C3H6+C3H6=aC3H5+iC3H7 4.88E+13 0.00 52260.0 !1991 Tsang 07/09/2012 !R822 iC4H7+aC3H5=iC4H8+pC3H4 1.00E+12 0.0 0.0 ! !R826 iC4H7+pC3H4=>C6H5CH3+H2+H 2.00E+13 0.0 10000.0 !est. !R827 aC3H5+C3H6=>C5H6+H2+CH3 2.00E+13 0.0 11000.0 !est. !R851 C2H5OH = C2H4 + H2O +5.2300000E+043 -8.9000000E+000 +8.1506700E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: !R853 C2H5OH<=>C2H5+OH +4.4600000E+065 -1.4900000E+001 +1.1234500E+005 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: !R860 C2H5OH+O2<=>SC2H4OH+HO2 +1.5000000E+013 +0.0000000E+000 +5.0150000E+004 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: !R861 C2H5OH+O<=>SC2H4OH+OH +1.4500000E+005 +2.4700000E+000 +8.7600000E+002 !\AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: !R862 C2H5OH+H<=>SC2H4OH+H2 +8.7900000E+004 +2.6800000E+000 +2.9100000E+003 !\AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: !R863 C2H5OH+OH<=>SC2H4OH+H2O +7.5200000E+004 +2.4900000E+000 -1.4741000E+003 !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor !R864 C2H5OH+HO2<=>SC2H4OH+H2O2 +2.4500000E-005 +5.2600000E+000 +7.4751000E+003 !\AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? !R865 C2H5OH+CH3<=>SC2H4OH+CH4 +1.9930000E+001 +3.3700000E+000 +7.6340000E+003 !\AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: !R866 C2H5OH+C2H5<=>SC2H4OH+C2H6 +5.0000000E+010 +0.0000000E+000 +1.0400000E+004 !\AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? !R873 SC2H4OH<=>CH3CHO+H +5.3600000E+055 -1.3150000E+001 +5.1886000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? !R874 SC2H4OH<=>CH2CHO+H2 +3.7900000E+053 -1.2510000E+001 +5.2560000E+004 !\AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? !R882 SC2H4OH+O2<=>CH3CHO+HO2 +5.2800000E+017 -1.6380000E+000 +8.3900000E+002 !\AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: END