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©NIST, 2013
Accessibility information
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:   CH3CH2C(·)(OH)CH3C2H5COCH3 +
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  10.13 bar
Rate expression:   4.36x1012 [s-1] (T/298 K)-3.79 e-98542 [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 3.80E4
900 1.26E5
1000 3.16E5
1100 6.47E5
1200 1.14E6
1300 1.80E6
1400 2.61E6
1500 3.53E6
1600 4.53E6
1700 5.57E6
1800 6.61E6
1900 7.61E6
2000 8.56E6