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):   Zhou, C.W.; Li, Z.R.; Liu, C.X.; Li, X.Y.
Title:   An ab initio/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios for unimolecular decomposition of propen-2-ol and related H+CH2COHCH2 reaction
Journal:   J. Chem. Phys.
Volume:   129
Year:   2008
Reference type:   Journal article
Squib:   2008ZHO/LI234301

Reaction:   CH2=C(OH)-CH2· + CH4 + H2C=C=O
Reaction order:   2
Temperature:   700 - 3000 K
Pressure:  1.01 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM and master equation. Rate constants were calculated for a wide range of temperatures and for two pressures: 1 atm and 100 atm. However, no Arrhenius expressions are given for the k(T) dependences. Instead, rate constants for individual channels are presented in a graphical format.

View full bibliographic record.