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©NIST, 2013
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)OC2H5·CH3 + HC(O)OCH2(·)
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   1.01x1016 [s-1] (T/298 K)-0.35 e-366033 [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 1.87E-48
400 1.45E-32
500 4.86E-23
600 1.08E-16
700 3.64E-12
800 9.01E-9
900 3.91E-6
1000 5.02E-4
1100 2.66E-2
1200 7.24E-1
1300 1.18E1
1400 1.29E2
1500 1.03E3
1600 6.30E3
1700 3.11E4
1800 1.28E5
1900 4.57E5
2000 1.43E6