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Author(s):   Cordova-Gomez, M.; Iuga, C.; Alvarez-Idaboy, J.R.
Title:   Mechanisms and rate constants in the atmospheric oxidation of saturated esters by hydroxyl radicals: A theoretical study
Journal:   Int. J. Quant. Chem.
Volume:   112
Page(s):   3508 - 3515
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012COR/IUG3508-3515

Reaction:   HC(O)OC2H5 + ·OH → CH3CH(·)OC(O)H + H2O
Reaction order:   2
Reference reaction:   HC(O)OC2H5 + ·OH → Other Products + H2O
Reference reaction order:   2
Temperature:   298 K
Rate expression:   5.93x10-1
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. Branching fractions for individual abstraction channels are given only for room temperature.

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