Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


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


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Lifshitz, A.; Tamburu, C.; Suslensky, A.; Dubnikova, F.
Title:   Thermal reactions of benzoxazole. Single pulse shock tube experiments and quantum chemical calculations
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   4607 - 4613
Year:   2006
Reference type:   Journal article
Squib:   2006LIF/TAM4607-4613

Reaction:   BenzoxazoleCO + Cyclopentadienecarbonitrile
Reaction order:   1
Temperature:   1000 - 1350 K
Pressure:  1.81E14 bar
Rate expression:   9.2x1012 [s-1] e-283675 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and master equation analysis. Rate constanst are reported for the conditions of the accompanying experimental shock tube study.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 1.40E-2
1025 3.22E-2
1050 7.11E-2
1075 1.51E-1
1100 3.11E-1
1125 6.21E-1
1150 1.20E0
1175 2.26E0
1200 4.13E0
1225 7.38E0
1250 1.29E1
1275 2.20E1
1300 3.68E1
1325 6.04E1
1350 9.73E1