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©NIST, 2013
Accessibility information
Author(s):   Sun, W.; Tao, T.; Zhang, R.; Liao, H.; Huang, C.; Zhang, F.; Zhang, X.; Zhang, Y.; Yang, B.
Title:   Experimental and modeling efforts towards a better understanding of the high-temperature combustion kinetics of C-3-C-5 ethyl esters
Journal:   Combust. Flame
Volume:   185
Page(s):   173 - 187
Year:   2017
Reference type:   Journal article
Squib:   2017SUN/TAO173-187

Reaction:   HC(O)OC2H5HCOOH + C2H4
Reaction order:   1
Temperature:   500 - 2000 K
Pressure:  1.01 bar
Rate expression:   7.85x1016 [s-1] (T/298 K)-4.63 e-239743 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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 (0.1 - 100 atm). The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 6.44E-10
600 4.13E-6
700 1.94E-3
800 1.80E-1
900 5.73E0
1000 8.66E1
1100 7.66E2
1200 4.55E3
1300 1.99E4
1400 6.90E4
1500 1.98E5
1600 4.88E5
1700 1.06E6
1800 2.10E6
1900 3.79E6
2000 6.38E6