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Author(s):   Sun, W.; Tao, T.; Zhang, R.; Li, W.; Yang, J.; Yang, B.
Title:   Elucidating the flame chemistry of monoglyme via experimental and modeling approaches
Journal:   Combust. Flame
Volume:   191
Page(s):   298 - 308
Year:   2018
Reference type:   Journal article
Squib:   2018SUN/TAO298-308

Reaction:   CH3OCH(·)CH2OCH3CH2=CHOCH3 + CH3
Reaction order:   1
Temperature:   500 - 2000 K
Pressure:  1.01 bar
Rate expression:   5.7x1020 [s-1] (T/298 K)-10.92 e-137779 [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 (0.01 - 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 8.09E3
600 2.77E5
700 2.66E6
800 1.19E7
900 3.29E7
1000 6.57E7
1100 1.05E8
1200 1.42E8
1300 1.71E8
1400 1.90E8
1500 1.97E8
1600 1.94E8
1700 1.84E8
1800 1.69E8
1900 1.52E8
2000 1.34E8