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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:   BenzoxazoleBenzonitrile, 2-hydroxy-
Reaction order:   1
Temperature:   1000 - 1350 K
Pressure:  1.81E14 bar
Rate expression:   7.12x1014 [s-1] e-265684 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 9.44E0
1025 2.06E1
1050 4.32E1
1075 8.77E1
1100 1.72E2
1125 3.29E2
1150 6.10E2
1175 1.10E3
1200 1.94E3
1225 3.34E3
1250 5.63E3
1275 9.29E3
1300 1.50E4
1325 2.39E4
1350 3.74E4