Supplemental Materials
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1 Supplemental Materials Fuel Specific Influences on the Composition of Reaction Intermediates in Premixed Flames of Three C 5 H 10 O 2 Ester Isomers Bin Yang, Charles K. Westbrook, Terrill A. Cool, Nils Hansen and Katharina Kohse Höinghaus Supplemental Material-Part 1 (pdf file): Figures S1-S3 and Table S1-S4 Figure S1: PIE spectra for mass 30 and 40 in the three ester flames Figure S2: C 4 species detected in the three ester flames, as well as the modeling results for C 4 H 6 Figure S3: Mole fraction profiles for oxygenated intermediates detected in the three ester flames Table S1: Photon energies used and photoionization cross-sections for detected flame species Table S2: Kinetic reaction mechanism for ethyl propanoate. Table S3: Methyl isobutanoate mechanism, including submechanism for methyl methacrylate Table S4: Rate expressions for H atom abstraction reactions by OH, H, and HO2 radicals in functional groups of importance in the present study Supplemental Material-Part 2 (Excel file): Table S5 Measured temperautre profiles and measured mole fractions for the three ester flames are provided in the file: Supp2.xlsx. 1
2 Fig. S1. PIE spectra for mass 30 and 40 in the three ester flames. Relative Ion Signal PIE for m/z=30 MB Flame MIB Flame EP Flame Ethane IE=11.52 ev Formaldehyde IE=10.88 ev a PIE for m/z=40 MB Flame MIB Flame EP Flame 30% Allene+ 70% Propyne Allene IE=9.69 ev Propyne IE=10.33 ev b Photon Energy (ev) Fig. S2. C 4 species detected in the three ester flames, as well as the modeling results for C 4 H MB MIB EP C 4 H 2 Exp C 4 H 4 Exp C 4 H 6 Exp Mole Fractions C 4 H 6 Mod Distance from Burner (mm)
3 Fig. S3. Mole fraction profiles for oxygenated intermediates detected in the three ester flames MB MIB EP CH 2 CHOH CH 3 CHCO / C 4 H 8 C 2 H 5 CHCO / (CH 3 ) 2 CCO Mole Fraction C 2 H 4 O 2 C 3 H 6 O 2 C 4 H 6 O 2 C 4 H 8 O C 5 H 8 O 2 C 6 H 12 O Distance from Burner (mm)
4 Table S1. Photon energies used (E) and photoionization cross-sections (σ(e)) for detected flame species. M/z Formula Species E IP σ(e) ev ev Mb [Ref] 2 H 2 Hydrogen X a 15 CH 3 Methyl radical [1] 16 CH 4 Methane [2] 18 H 2 O Water X a 26 C 2 H 2 Acetylene [3] 28 CO Carbon Monoxide X a 28 C 2 H 4 Ethylene [3] 30 CH 2 O Formaldehyde [3] 30 C 2 H 6 Ethane [2] 32 O 2 Oxygen X a 32 CH 3 OH Methanol [3] 39 C 3 H 3 Propargyl radical [4] 40 Ar Argon X a 40 C 3 H 4 Allene [5] 40 C 3 H 4 Propyne [5] 41 C 3 H 5 Allyl radical [6] 42 C 3 H 6 Propene [7] 42 C 2 H 2 O Ketene [8 44 CO 2 Carbon Dinoxide X a 44 C 2 H 4 O Ethenol [5] 44 C 2 H 4 O Acetaldehyde [5] 50 C 4 H 2 Diacetylene [3] 52 C 4 H 4 Vinylacetylene [3] 54 C 4 H 6 1,3-Butadiene [7] 56 C 4 H 8 Cis-2-Butene [2] 56 C 3 H 4 O Methyl Ketene Est b 58 C 3 H 6 O Acetone [3] 60 C 2 H 4 O 2 Acetic Acid [8] 60 C 2 H 4 O 2 Methyl formate [9] 70 C 4 H 6 O Ethyl ketene EST b 70 C 4 H 6 O Dimehtyl ketene EST b 74 C 3 H 6 O 2 Propanoic acid EST b 86 C 4 H 6 O 2 Methyl propenoate [9] 4
5 86 C 4 H 6 O 2 Vinyl acetate [9] 88 C 4 H 8 O 2 Methyl propanoate [9] 88 C 4 H 8 O 2 Ethyl acetate [9] 100 C 5 H 8 O 2 Methyl crotonate [9] 100 C 5 H 8 O 2 Ethyl propenoate [9] 102 C 5 H 10 O 2 Methyl butanoate [9] 102 C 5 H 10 O 2 Methyl isobutynate [9] 102 C 5 H 10 O 2 Ethyl propanoate [9] 116 C 6 H 12 O Est b a) X in the table indicates that photoionization cross sections are not used for the mole fraction determination; b) Est in the table indicates that the cross section data is estimated. References: [1] C. A. Taatjes, D. L. Osborn, T. M. Selby, G. Meloni, H. Fan and S. T. Pratt, J. Phys. Chem. A, 2008, 112, [2] J. Wang, B. Yang, T. A. Cool, N. Hansen and T. Kasper, Int. J. Mass Spectrom., 2008, 269, 210. [3] T.A. Cool, J. Wang, K. Nakajima, C. A. Taatjes and A. McIlroy, Int. J. Mass Spectrom., 2005, 247,18. [4] J. C. Robinson, N. E. Sveum and D. M. Neumark, J. Chem. Phys., 2003, 119, [5] T. A. Cool, K. Nakajima, T. A. Mostefaoui, F. Qi, A. Mcllroy, P. R. Westmoreland, M. E. Law, L. Poisson, D. S. Peterka and M. Ahmed, J. Chem. Phys., 2003, 119, [6] J. C. Robinson, N. E. Sveum and D. M. Neumark, Chem. Phys. Lett., 2004, 383, 601. [7] J. C. Person and P. P. Nicole, J. Chem. Phys., 1970, 53, [8] B. Yang and T. A. Cool et. al, unpublished. [9] J. Wang, B. Yang, T.A. Cool, N. Hansen and T. Kasper, Int. J. Mass Spectrom., 2008, 269,
6 Table S2. Kinetic reaction mechanism for ethyl propanoate. Based on Metcalfe et al.33 with modifications made for reaction rates written in bold. Submechanism for epvd is new in this study. ethyl propanoate abbreviations Species Name Formula Ep ethyl propanoate CH3CH2(CO)OCH2CH3 ep3j ethyl propanoate radical 1 CH2CH2(CO)OCH2CH3 ep2j ethyl propanoate radical 2 CH3 CH(CO)OCH2CH3 epej ethyl propanoate radical 3 CH3CH2(CO)O CHCH3 epmj ethyl propanoate radical 4 CH3CH2(CO)OCH2 CH2 ee2j ethyl propanoate radical CH2(CO)OCH2CH3 mpmj methyl propanoate radical CH3CH2(CO)O CH2 ep2d ethyl propenoate CH2=CH(CO)OCH2CH3 epvd vinyl propanoate CH3CH2(CO)OCH=CH2 ep2dej ethyl propenoate radical 1 CH2=CH(CO)O CHCH3 ep2dmj ethyl propenoate radical 2 CH2=CH(CO)OCH2 CH2 ep2dvj ethyl propenoate radical 3 CH=CH(CO)OCH2CH3 epvd2j vinyl propanoate radical 1 CH3 CH(CO)OCH=CH2 epvd3j vinyl propanoate radical 2 CH2CH2(CO)OCH=CH2 epvdvj vinyl propanoate radical 3 CH3CH2(CO)OCH= CH Reaction A n Ea ep3j + h(+m) = ep(+m) 1.00E E+00 ep2j + h(+m) = ep(+m) 1.00E E+00 epej + h(+m) = ep(+m) 1.00E E+00 epmj + h(+m) = ep(+m) 1.00E E+00 ep(+m) = c2h5cooh + c2h4(+m) 6.00E E+04 ep(+m) = c2h5cooh + c2h4(+m) 1.60E E+04 ep(+m) = ee2j + ch3(+m) 5.73E E+04 ep(+m) = c2h5oco + c2h5(+m) 2.63E E+04 ep(+m) = c2h5co + c2h5o(+m) 1.65E E+05 ep(+m) = c2h5co2 + c2h5(+m) 5.73E E+04 ep(+m) = mpmj + ch3(+m) 3.39E E+04 ep + o2 = ep3j + ho2 3.00E E+04 ep + o2 = ep2j + ho2 2.00E E+04 ep + o2 = epej + ho2 2.00E E+04 ep + o2 = epmj + ho2 3.00E E+04 6
7 ep + h = ep3j + h2 1.33E E+03 ep + h = ep2j + h2 5.04E E+03 ep + h = epej + h2 3.25E E+03 ep + h = epmj + h2 1.88E E+03 ep + h = ep3j + h2 6.60E E+03 ep + h = ep2j + h2 2.52E E+03 ep + h = epej + h2 1.20E E+03 ep + h = epmj + h2 6.66E E+03 ep + o = ep3j + oh 1.96E E+03 ep + o = ep2j + oh 4.40E E+03 ep + o = epej + oh 2.81E E+03 ep + o = epmj + oh 1.03E E+03 ep + o = ep3j + oh 9.81E E+03 ep + o = ep2j + oh 2.20E E+03 ep + o = epej + oh 7.66E E+03 ep + o = epmj + oh 9.81E E+03 ep + oh = ep3j + h2o 1.06E E+03 ep + oh = ep2j + h2o 2.29E E+01 ep + oh = epej + h2o 2.29E E+01 ep + oh = epmj + h2o 1.05E E+03 ep + oh = ep3j + h2o 5.28E E+03 ep + oh = ep2j + h2o 1.15E E+01 ep + oh = epej + h2o 1.15E E+01 ep + oh = epmj + h2o 5.28E E+03 ep + ch3 = ep3j + ch4 4.53E E+03 ep + ch3 = ep2j + ch4 2.00E E+03 ep + ch3 = epej + ch4 1.20E E+02 ep + ch3 = epmj + ch4 4.53E E+03 ep + ho2 = ep3j + h2o2 2.38E E+04 ep + ho2 = ep2j + h2o2 4.32E E+04 ep + ho2 = epej + h2o2 7.22E E+04 ep + ho2 = epmj + h2o2 2.38E E+04 ep + ho2 = ep3j + h2o2 2.38E E+04 ep + ho2 = ep2j + h2o2 2.16E E+04 7
8 ep + ho2 = epej + h2o2 3.61E E+04 ep + ho2 = epmj + h2o2 2.38E E+04 ep + ch3o2 = ep3j + ch3o2h 2.38E E+04 ep + ch3o2 = ep2j + ch3o2h 4.32E E+04 ep + ch3o2 = epej + ch3o2h 7.22E E+04 ep + ch3o2 = epmj + ch3o2h 2.38E E+04 ep + c2h5 = ep3j + c2h6 4.52E E+03 ep + c2h5 = ep2j + c2h6 2.00E E+03 ep + c2h5 = epej + c2h6 1.08E E+03 ep + c2h5 = epmj + c2h6 4.52E E+03 ep + c2h3 = ep3j + c2h4 3.02E E+04 ep + c2h3 = ep2j + c2h4 4.00E E+04 ep + c2h3 = epej + c2h4 1.81E E+03 ep + c2h3 = epmj + c2h4 3.02E E+04 ep + ch3o = ep3j + ch3oh 2.17E E+03 ep + ch3o = ep2j + ch3oh 3.80E E+03 ep + ch3o = epej + ch3oh 4.58E E+03 ep + ch3o = epmj + ch3oh 2.17E E+03 ep3j = c2h4 + c2h5oco 8.83E E+04 ep2d + h = ep3j 1.00E E+03 ep2j = ch3chco + c2h5o 2.79E E+04 ep2j = ep2d + h 1.32E E+04 epej = ch3cho + c2h5co 1.13E E+04 epvd + h = epej 1.00E E+03 epvd + h = epmj 1.00E E+03 epmj = c2h4 + c2h5co2 2.33E E+04 ep2d = c2h3 + c2h5oco 4.28E E+05 ep2d = c2h3co + c2h5o 1.38E E+04 ep2d = mp2dmj + ch3 2.52E E+04 ep2d + o2 = ep2dej + ho2 2.00E E+04 ep2d + o2 = ep2dmj + ho2 3.00E E+04 8
9 ep2d + o2 = ep2dvj + ho2 1.40E E+04 ep2d + h = ep2dej + h2 1.20E E+03 ep2d + h = ep2dmj + h2 6.66E E+03 ep2d + h = ep2dvj + h2 4.05E E+03 ep2d + o = ep2dej + oh 7.66E E+03 ep2d + o = ep2dmj + oh 9.81E E+03 ep2d + o = ep2dvj + oh 6.03E E+03 ep2d + oh = ep2dej + h2o 1.15E E+01 ep2d + oh = ep2dmj + h2o 5.28E E+03 ep2d + oh = ep2dvj + h2o 1.11E E+03 ep2d + ch3 = ep2dej + ch4 1.20E E+02 ep2d + ch3 = ep2dmj + ch4 4.53E E+03 ep2d + ch3 = ep2dvj + ch4 8.40E E+04 ep2d + ho2 = ep2dej + h2o2 7.22E E+04 ep2d + ho2 = ep2dmj + h2o2 2.38E E+04 ep2d + ho2 = ep2dvj + h2o2 3.00E E+03 ep2d + ch3o2 = ep2dej + ch2o2h 7.22E E+04 ep2d + ch3o2 = ep2dmj + ch3o2h 2.38E E+04 ep2d + ch3o2 = ep2dvj + ch3o2h ep2d + c2h5 = ep2dej + c2h6 1.08E E+03 ep2d + c2h5 = ep2dmj + c2h6 4.52E E+03 ep2d + c2h5 = ep2dvj + c2h6 1.00E E+03 ep2d + c2h3 = ep2dej + c2h4 1.81E E+03 ep2d + c2h3 = ep2dmj + c2h4 3.02E E+04 ep2d + c2h3 = ep2dvj + c2h4 8.40E E+03 ep2d + ch3o = ep2dej + ch3oh 4.58E E+03 ep2d + ch3o = ep2dmj + ch3oh 2.17E E+03 ep2d + ch3o = ep2dvj + ch3oh 4.00E E+03 epvd + h = epvd2j + h2 2.52E E+03 epvd + h = epvd3j + h2 6.66E E+03 epvd + h = epvdvj + h2 4.05E E+03 9
10 epvd + o = epvd2j + oh 2.20E E+03 epvd + o = epvd3j + oh 9.81E E+03 epvd + o = epvdvj + oh 6.03E E+03 epvd + oh = epvd2j + h2o 1.15E E+01 epvd + oh = epvd3j + h2o 5.28E E+03 epvd + oh = epvdvj + h2o 1.11E E+03 epvd + ho2 = epvd2j + h2o2 4.32E E+04 epvd + ho2 = epvd3j + h2o2 2.38E E+04 epvd + ho2 = epvdvj + h2o2 3.00E E+03 epvd + ch3 = epvd2j + ch4 2.00E E+03 epvd + ch3 = epvd3j + ch4 4.53E E+03 epvd + ch3 = epvdvj + ch4 8.40E E+04 epvd + ch3o = epvd2j + ch3oh 3.80E E+03 epvd + ch3o = epvd3j + ch3oh 2.17E E+03 epvd + ch3o = epvdvj + ch3oh 4.00E E+03 epvd + c2h3 = epvd2j + c2h4 4.00E E+04 epvd + c2h3 = epvd3j + c2h4 3.02E E+04 epvd + c2h3 = epvdvj + c2h4 8.40E E+03 epvd + c2h5 = epvd2j + c2h6 2.00E E+03 epvd + c2h5 = epvd3j + c2h6 4.52E E+03 epvd + c2h5 = epvdvj + c2h6 1.00E E+03 epvd + ch3o2 = epvd2j + ch3o2h 4.32E E+04 epvd + ch3o2 = epvd3j + ch3o2h 2.38E E+04 epvd + ch3o2 = epvdvj + ch3o2h 3.00E E+03 epvd + o2 = epvd2j + ho2 2.00E E+04 epvd + o2 = epvd3j + ho2 3.00E E+04 epvd + o2 = epvdvj + ho2 1.40E E+04 ep2dej = ch3cho + ch2chco 2.42E E+04 ep2dmj = c2h4 + c2h3co2 1.50E E+04 ep2dvj = c2h2 + c2h5co2 1.00E E+04 epvd2j = ch3chco + ch2cho 1.00E E+04 epvd3j = c2h4 + c2h3co2 1.00E E+04 epvdvj = c2h2 + c2h5co2 1.00E E+04 10
11 c2h3co2 = c2h3 + co2 1.00E E+04 ee2j = c2hco + c2h5o 9.36E E+04 11
12 Table S3. Methyl isobutanoate mechanism, including submechanism for methyl methacrylate methyl isobutanoate abbreviations Species Name Formula mib methyl isobutanoate CH3CHCH3(CO)OCH3 mibpj methyl isobutanoate radical 1 CH2CHCH3(CO)OCH3 mibtj methyl isobutanoate radical 2 CH3 CCH3(CO)OCH3 mibmj methyl isobutanoate radical 3 CH3CHCH3(CO)O CH2 mp2j methyl propanoate radical 2 CH3 CH(CO)O/CH3 ocoic3h7 methyl isobutanoate radical CH3CHCH3(CO)O mmethac methyl methacrylate CH2=CCH3(CO)OCH3 mmethmj methyl methacrylate radical 1 CH2=CCH3(CO)O CH2 mmethvj methyl methacrylate radical 2 CH=CCH3(CO)OCH3 mmethpj methyl methacrylate radical 3 CH2=C CH2(CO)OCH3 Reaction A n Ea mibmj + h = mib 1.00E E+00 mibtj + h = mib 1.00E E+00 mibpj + h = mib 1.00E E+00 mp2j + ch3 = mib 1.00E E+00 ocoic3h7 + ch3 = mib 1.00E E+00 ch3o + ic3h7co = mib 8.00E E+00 ch3oco + ic3h7 = mib 8.00E E+00 mib + h = mibmj + h2 9.40E E+03 mib + h = mibtj + h2 3.62E E+03 mib + h = mibpj + h2 1.88E E+03 mib + oh = mibmj + h2o 5.28E E+03 mib + oh = mibtj + h2o 1.15E E+01 mib + oh = mibpj + h2o 1.06E E+03 mib + o = mibmj + oh 9.81E E+03 mib + o = mibtj + oh 3.94E E+03 mib + o = mibpj + oh 1.96E E+03 mib + ch3 = mibmj + ch4 4.53E E+03 12
13 mib + ch3 = mibtj + ch4 2.72E E+03 mib + ch3 = mibpj + ch4 9.06E E+03 mib + ho2 = mibmj + h2o2 2.38E E+04 mib + ho2 = mibtj + h2o2 7.22E E+04 mib + ho2 = mibpj + h2o2 4.76E E+04 mib + o2 = mibmj + ho2 3.00E E+04 mib + o2 = mibtj + ho2 4.08E E+04 mib + o2 = mibpj + ho2 6.00E E+04 mib + ch3o = mibmj + ch3oh 2.17E E+03 mib + ch3o = mibtj + ch3oh 3.80E E+03 mib + ch3o = mibpj + ch3oh 4.34E E+03 mib + ch3o2 = mibmj + ch3o2h 2.38E E+04 mib + ch3o2 = mibtj + ch3o2h 7.22E E+04 mib + ch3o2 = mibpj + ch3o2h 4.76E E+04 mib + c2h3 = mibmj + c2h4 3.02E E+04 mib + c2h3 = mibtj + c2h4 4.00E E+04 mib + c2h3 = mibpj + c2h4 6.03E E+04 mib + c2h5 = mibmj + c2h6 4.52E E+03 mib + c2h5 = mibtj + c2h6 2.00E E+03 mib + c2h5 = mibpj + c2h6 9.04E E+03 ch2o + ic3h7co = mibmj 1.00E E+03 ch3o + ic3h6co = mibtj 1.00E E+03 h + mmethac = mibtj 4.00E E+03 ch3 + mp2d = mibpj 1.00E E+03 ch3oco + c3h6 = mibpj 5.00E E+03 h + mmethac = mibpj 5.00E E+03 ic3h7 + co2 = ocoic3h7 1.00E E+03 mibtj + o2 = mmethac + ho2 3.00E E+03 mibpj + o2 = mmethac + ho2 3.00E E+03 mmethac + h = mmethmj + h2 6.66E E+03 mmethac + o = mmethmj + oh 9.81E E+03 13
14 mmethac + oh = mmethmj + h2o 5.28E E+03 mmethac + ho2 = mmethmj + h2o2 2.38E E+04 mmethac + ch3 = mmethmj + ch4 4.53E E+03 mmethac + ch3o = mmethmj + ch3oh 2.17E E+03 mmethac + ch3o2 = mmethmj + ch3o2h 2.38E E+04 mmethac + c2h3 = mmethmj + c2h4 3.02E E+04 mmethac + c2h5 = mmethmj + c2h6 4.52E E+03 mmethac + o2 = mmethmj + ho2 3.00E E+04 mmethac + h = mmethvj + h2 4.05E E+03 mmethac + o = mmethvj + oh 6.03E E+03 mmethac + oh = mmethvj + h2o 1.11E E+03 mmethac + ho2 = mmethvj + h2o2 3.00E E+04 mmethac + ch3 = mmethvj + ch4 8.40E E+04 mmethac + ch3o = mmethvj + ch3oh 4.00E E+03 mmethac + ch3o2 = mmethvj + ch3o2h 3.00E E+03 mmethac + c2h3 = mmethvj + c2h4 8.40E E+03 mmethac + c2h5 = mmethvj + c2h6 1.00E E+03 mmethac + o2 = mmethvj + ho2 1.40E E+04 mmethac + h = mmethpj + h2 6.66E E+03 mmethac + o = mmethpj + oh 9.81E E+03 mmethac + oh = mmethpj + h2o 5.28E E+03 mmethac + ho2 = mmethpj + h2o2 2.38E E+04 mmethac + ch3 = mmethpj + ch4 4.53E E+03 mmethac + ch3o = mmethpj + ch3oh 2.17E E+03 mmethac + ch3o2 = mmethpj + ch3o2h 2.38E E+04 mmethac + c2h3 = mmethpj + c2h4 3.02E E+04 mmethac + c2h5 = mmethpj + c2h6 4.52E E+03 mmethac + o2 = mmethpj + ho2 3.00E E+04 mmethac + oh = mp2j + ch2o 1.00E E+03 mmethac + oh = ch3coch3 + ch3oco 1.00E E+03 mmethac + o = ch3coch2 + ch3oco 1.00E E+03 mmethmj = ch2o + ic3h5co 1.00E E+04 mmethvj = c3h4 p + ch3oco 1.00E E+04 mmethpj = c3h4 a + ch3oco 1.00E E+04 mmethac = ic3h5co + ch3o 1.00E E+04 mmethac = c3h5 a + ch3oco 1.00E E+04 14
15 Table S4. Rate expressions for H atom abstraction reactions by OH, H, and HO 2 radicals in functional groups of importance in the present study. The three C 5 H 10 O 2 methyl esters are shown in bold type. Reactions with an asterisk * indicate the final values in cases where the reaction rates were modified. Final column shows reaction rate evaluated at 1000K. A n Ea rate (1000K) cal/mol cm 3 mol 1 s 1 R(CO)OCH3 methyl formate + OH 5.27E E+12 methyl ethanoate + OH 5.27E E+12 methyl propanoate + OH 5.27E E+12 methyl butanoate + OH 7.02E E+12 methyl isobutanoate + OH 5.27E E+12 methyl formate + H 6.66E E+11 methyl ethanoate + H 9.40E E+11 methyl propanoate + H 9.40E E+11 methyl butanoate + H 1.95E E+12 methyl isobutanoate + H 9.40E E+11 methyl formate + HO2 2.38E E+08 methyl ethanoate + HO2 4.04E E+08 methyl propanoate + HO2 4.04E E+08 methyl butanoate + HO2 1.23E E+08 methyl isobutanoate + HO2 2.38E E+08 CH3(CO)OR methyl acetate + OH 1.40E E+11 ethyl acetate + OH 1.40E E+11 methyl acetate + H 1.50E E+11 ethyl acetate + H 1.50E E+11 methyl acetate + HO2 9.00E E+08 ethyl acetate + HO2 9.00E E+08 CH3CH2(CO)OR c2h5cooh + OH 5.28E E+12 methyl propanoate + OH 5.28E E+12 15
16 * ethyl propanoate + OH 5.28E E+13 ethyl propanoate + OH 1.06E E+12 c2h5cooh + H 5.28E E+12 methyl propanoate + H 6.66E E+12 ethyl propanoate + H 6.66E E+11 * ethyl propanoate + H 1.33E E+12 c2h5cooh + HO2 2.38E E+08 methyl propanoate + HO2 2.38E E+08 ethyl propanoate + HO2 2.38E E+08 CH3CH2(CO)OR c2h5cooh + OH 1.15E E+12 methyl propanoate + OH 1.15E E+12 ethyl propanoate + OH 1.15E E+12 * ethyl propanoate + OH 2.29E E+11 c2h5cooh + H 2.54E E+12 methyl propanoate + H 6.66E E+12 ethyl propanoate + H 2.52E E+12 * ethyl propanoate + H 5.04E E+12 c2h5cooh + HO2 4.32E E+09 methyl propanoate + HO2 2.16E E+09 ethyl propanoate + HO2 4.32E E+09 CH3CHCH3(CO)OR methyl isobutanoate + OH 2.93E E+12 isobutane + OH 2.93E E+12 2 methyl butane + OH 5.73E E+12 methyl isobutanoate + H 6.02E E+12 isobutane + H 6.02E E+12 2 methyl butane + H 6.02E E+12 methyl isobutanoate + HO2 7.22E E+09 isobutane + HO2 2.80E E+08 2 methyl butane + HO2 2.80E E+08 16
17 CH3CHCH3(CO)OR methyl isobutanoate + OH 1.06E E+12 isobutane + OH 6.65E E+13 2 methyl butane + OH 1.05E E+12 methyl isobutanoate + H 1.88E E+12 isobutane + H 1.81E E+12 2 methyl butane + H 1.21E E+12 methyl isobutanoate + HO2 4.76E E+08 isobutane + HO2 6.12E E+08 2 methyl butane + HO2 1.68E E+08 R(CO)OCH2CH3 ethyl formate + OH 1.05E E+12 ethyl acetate + OH 1.05E E+12 ethyl propanoate + OH 5.28E E+12 * ethyl propanoate + OH 1.06E E+12 ethyl formate + H 1.88E E+12 ethyl acetate + H 6.66E E+11 ethyl propanoate + H 6.66E E+11 * ethyl propanoate + H 1.88E E+12 ethyl formate + HO2 1.68E E+08 ethyl acetate + HO2 2.38E E+08 ethyl propanoate + HO2 2.38E E+08 R(CO)OCH2CH3 ethyl formate + OH 1.16E E+11 ethyl acetate + OH 2.29E E+11 ethyl propanoate + OH 1.15E E+12 * ethyl propanoate + OH 1.16E E+11 ethyl formate + H 3.25E E+11 ethyl acetate + H 1.20E E+11 ethyl propanoate + H 1.20E E+12 * ethyl propanoate + H 3.25E E+12 ethyl formate + HO2 5.60E E+08 17
18 ethyl acetate + HO2 7.22E E+09 ethyl propanoate + HO2 7.22E E+09 * ethyl propanoate + HO2 3.61E E+08 CH3CH2CH2(CO)OCH3 methyl butanoate + OH 1.15E E+12 * methyl butanoate + H 2.00E E+11 methyl butanoate + H 6.00E E+12 methyl butanoate + HO2 1.23E E+08 CH3CH2CH2(CO)OCH3 methyl butanoate OH 4.68E E+12 methyl butanoate + H 1.30E E+12 methyl butanoate + HO2 8.19E E+08 CH3CH2CH2(CO)OCH3 methyl butanoate + OH 5.28E E+12 methyl butanoate + H 6.66E E+11 methyl butanoate + HO2 2.02E E+08 18
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