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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:   CH3CH2CH2CH2OC(=O)· → CO2 + 1-C4H9
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   3.68x1013 [s-1] (T/298 K)0.48 e-58576 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.34E3
400 9.51E5
500 3.59E7
600 4.10E8
700 2.36E9
800 8.86E9
900 2.49E10
1000 5.74E10
1100 1.14E11
1200 2.03E11
1300 3.31E11
1400 5.05E11
1500 7.30E11