NIST Chemical Kinetics Database

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
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013CAI/YUA1939-1957

Reaction:   CH₃CH(·)CH(OH)CH₃ → CH₃CH=CHCH₃ + ·OH
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  10.13 bar
Rate expression:   8.87x10¹⁴ [s^-1] (T/298 K)^-5.64 e^{-95847 [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	1.87E6
900	4.76E6
1000	9.46E6
1100	1.58E7
1200	2.31E7
1300	3.08E7
1400	3.82E7
1500	4.49E7
1600	5.04E7
1700	5.47E7
1800	5.77E7
1900	5.96E7
2000	6.05E7