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):   Brudnik, K.; Gola, A.A.; Jodkowski, J.T.
Title:   Theoretical kinetic study of the formation reactions of methanol and methyl hypohalites in the gas phase
Journal:   J. Mol. Modeling
Volume:   15
Page(s):   1061 - 1066
Year:   2009
Reference type:   Journal article
Squib:   2009BRU/GOL1061-1066

Reaction:   ·CH3 + ·OHCH3OH
Reaction order:   2
Temperature:   200 - 500 K
Rate expression:   9.96x10-11 [±3.99x10-11 cm3/molecule s] (T/298 K)0.53
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using the statistical adiabatic channel model. The error limits were estimated from the estimated ranges of empirical model parameters describing the intermediate part of the potential energy surface.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 8.07E-11
225 8.59E-11
250 9.08E-11
275 9.55E-11
300 1.00E-10
325 1.04E-10
350 1.09E-10
375 1.13E-10
400 1.16E-10
425 1.20E-10
450 1.24E-10
475 1.28E-10
500 1.31E-10