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Accessibility information
Author(s):   Ning, H.; Wu, J.; Ma, L.; Ren, W.; Davidson, D.F.; Hanson, R.K.
Title:   Combined Ab lnitio, Kinetic Modeling, and Shock Tube Study of the Thermal Decomposition of Ethyl Formate
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   6568 - 6579
Year:   2017
Reference type:   Journal article
Squib:   2017NIN/WU6568-6579

Reaction:   HC(O)OC2H5C2H5OH + CO
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   3.83x105 [s-1] (T/298 K)8.40 e-220023 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for the high-pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.99E-33
400 8.43E-23
500 3.06E-16
600 9.60E-12
700 1.91E-8
800 6.61E-6
900 7.02E-4
1000 3.22E-2
1100 7.94E-1
1200 1.22E1
1300 1.31E2
1400 1.04E3
1500 6.57E3
1600 3.40E4
1700 1.50E5
1800 5.75E5
1900 1.96E6
2000 6.06E6