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Author(s):   Cai, J. H.; Yuan, W. H.; Ye, L. L.; Cheng, Z. J.; Wang, Y. Z.; Zhang, L. D.; Zhang, F.; Li, Y. Y.; Qi, F.
Title:   Experimental and kinetic modeling study of 2-butanol pyrolysis and combustion
Journal:   Combust. Flame
Volume:   160
Page(s):   1939 - 1957
Year:   2013
Reference type:   Journal article
Squib:   2013CAI/YUA1939-1957

Reaction:   CH3CH2CH(OH)CH2· → CH2=CHOH + ·C2H5
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  10.13 bar
Rate expression:   1.44x1012 [s-1] (T/298 K)-2.94 e-88266 [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 (5 - 76000 Torr). The quoted expression is for 760 Torr. A kinetic model was created to describe experimental results of 2-butanol pyrolysis.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 1.36E5
900 4.21E5
1000 1.01E6
1100 2.00E6
1200 3.45E6
1300 5.39E6
1400 7.77E6
1500 1.05E7
1600 1.35E7
1700 1.67E7
1800 2.00E7
1900 2.33E7
2000 2.65E7