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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)OC2H5 → ·OC(O)H + ·C2H5
Reaction order:   1
Temperature:   500 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.2x1028 [s-1] (T/298 K)-14.73 e-456056 [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 1.33E-23
600 7.93E-17
700 3.84E-12
800 9.65E-9
900 3.46E-6
1000 3.25E-4
1100 1.17E-2
1200 2.07E-1
1300 2.14E0
1400 1.47E1
1500 7.23E1
1600 2.75E2
1700 8.45E2
1800 2.19E3
1900 4.90E3
2000 9.75E3