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Accessibility information
Author(s):   Bui, B.H.; Zhu, R.S.; Lin, M.C.
Title:   Thermal Decomposition of Iso-Propanol: First-Principles Prediction of Total and Product-Branching Rate Constants
Journal:   J. Chem. Phys.
Volume:   117
Page(s):   11188 - 11195
Year:   2002
Reference type:   Journal article
Squib:   2002BUI/ZHU11188-11195

Reaction:   iso-C3H7OHCH3CH=CH2 + H2O
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   3.52x1011 [s-1] (T/298 K)2.12 e-254980 [J/mole]/RT
Bath gas:   Ar
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   The authors studied the unimolecular decomposition of iso-C3H7OH with a modified GAUSSIAN-2 method. Six low-lying product channels were identified. Elimination of water via a four-member transition state is dominant below 760 Torr over the temperature range 500?500 K. At higher pressures and over 1200 K, the cleavage of a C-C bond is predicted to be dominant. Rates of C-C bond fission were in reasonable accord with experiments while the water elimination channel was somewhat lower than experiment.

Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 2.43E-15
600 9.84E-11
700 2.02E-7
800 6.42E-5
900 5.83E-3
1000 2.20E-1
1100 4.38E0
1200 5.37E1
1300 4.55E2
1400 2.87E3
1500 1.43E4
1600 5.88E4
1700 2.07E5
1800 6.35E5
1900 1.75E6
2000 4.36E6
2100 1.00E7
2200 2.15E7
2300 4.34E7
2400 8.27E7
2500 1.50E8