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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:   Benzoxazole → o-hydroxy-isobenzonitrile
Reaction order:   1
Temperature:   1000 - 1350 K
Pressure:  1.81E14 bar
Rate expression:   1.75x1015 [s-1] e-273885 [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 8.65E0
1025 1.93E1
1050 4.15E1
1075 8.61E1
1100 1.73E2
1125 3.36E2
1150 6.35E2
1175 1.17E3
1200 2.10E3
1225 3.67E3
1250 6.28E3
1275 1.05E4
1300 1.73E4
1325 2.79E4
1350 4.43E4