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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:   o-hydroxy-isobenzonitrile → Benzonitrile, 2-hydroxy-
Reaction order:   1
Temperature:   1000 - 1350 K
Pressure:  1.81E14 bar
Rate expression:   2.15x1013 [s-1] e-135938 [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 1.71E6
1025 2.54E6
1050 3.72E6
1075 5.34E6
1100 7.54E6
1125 1.05E7
1150 1.44E7
1175 1.95E7
1200 2.60E7
1225 3.44E7
1250 4.49E7
1275 5.80E7
1300 7.42E7
1325 9.41E7
1350 1.18E8