Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©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·CH3 + C2H5CH(·)OH
Reaction order:   1
Temperature:   800 - 2000 K
Pressure:  10.13 bar
Rate expression:   1.67x1034 [s-1] (T/298 K)-19.54 e-499101 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
800 1.80E-7
900 7.53E-5
1000 7.58E-3
1100 2.76E-1
1200 4.76E0
1300 4.67E1
1400 2.97E2
1500 1.34E3
1600 4.65E3
1700 1.29E4
1800 3.01E4
1900 6.05E4
2000 1.08E5