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 and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
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-C3H7OHCH4 + CH3CHO
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   3.23x1010 [s-1] (T/298 K)3.20 e-319201 [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 7.62E-23
600 4.93E-17
700 7.53E-13
800 1.10E-9
900 3.30E-7
1000 3.30E-5
1100 1.47E-3
1200 3.55E-2
1300 5.37E-1
1400 5.62E0
1500 4.36E1
1600 2.65E2
1700 1.32E3
1800 5.56E3
1900 2.03E4
2000 6.57E4
2100 1.92E5
2200 5.11E5
2300 1.26E6
2400 2.89E6
2500 6.24E6