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Author(s):   Zaras, A.M.; Szori, M.; Thion, S.; Van Cauwenberghe, P.; Deguillaume, F.; Serinyel, Z.; Dayma, G.; Dagaut, P.
Title:   A Chemical Kinetic Investigation on Butyl Formate Oxidation: Ab Initio Calculations and Experiments in a Jet-Stirred Reactor
Journal:   Energy Fuels
Volume:   31
Page(s):   6194 - 6205
Year:   2017
Reference type:   Journal article
Squib:   2017ZAR/SZO6194-6205

Reaction:   CH3CH2CH2CH(·)OC(O)H → CH3CH2CH2CHO + HCO
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   1.43x1013 [s-1] (T/298 K)0.14 e-117989 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 4.11E-8
400 5.85E-3
500 7.28E0
600 8.46E2
700 2.54E4
800 3.26E5
900 2.38E6
1000 1.17E7
1100 4.30E7
1200 1.27E8
1300 3.20E8
1400 7.06E8
1500 1.40E9