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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)OC2H5HCOOH + C2H4
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   3.92x108 [s-1] (T/298 K)4.16 e-176074 [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 8.88E-23
400 1.36E-14
500 1.36E-9
600 3.38E-6
700 9.93E-4
800 7.60E-2
900 2.35E0
1000 3.83E1
1100 3.90E2
1200 2.79E3
1300 1.51E4
1400 6.59E4
1500 2.41E5
1600 7.60E5
1700 2.13E6
1800 5.40E6
1900 1.26E7
2000 2.72E7