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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:   sec-C4H9OH(E)-2-C4H8 + H2O
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  10.13 bar
Rate expression:   1.8x1026 [s-1] (T/298 K)-13.33 e-387694 [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 1.68E-5
900 2.26E-3
1000 9.88E-2
1100 1.92E0
1200 2.06E1
1300 1.41E2
1400 6.81E2
1500 2.50E3
1600 7.38E3
1700 1.83E4
1800 3.91E4
1900 7.44E4
2000 1.28E5