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 Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Sun, J.Y.; Tang, Y.Z.; Jia, X.J.; Wang, F.; Sun, H.; Feng, J.D.; Pan, X.M.; Hao, L.Z.; Wang, R.S.
Title:   Theoretical study for the reaction of CH3CN with O(P-3)
Journal:   J. Chem. Phys.
Volume:   132
Year:   2010
Reference type:   Journal article
Squib:   2010SUN/TAN64301

Reaction:   CH3CN + → CH3C(O)N:
Reaction order:   2
Temperature:   1200 - 3000 K
Pressure:  1.01 bar
Rate expression:   3.08x10-5 [cm3/molecule s] (T/298 K)-8.02 e-76294 [J/mole]/RT
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 transition state theory and RRKM. Rate constants were calculated for wide ranges of temperatures (200 - 3000 K) and pressures (1 - 760 Torr). Expression cited here is for the pressure of 760 Torr.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1200 2.07E-13
1300 1.96E-13
1400 1.79E-13
1500 1.60E-13
1600 1.40E-13
1700 1.20E-13
1800 1.03E-13
1900 8.70E-14
2000 7.34E-14
2100 6.17E-14
2200 5.19E-14
2300 4.35E-14
2400 3.65E-14
2500 3.07E-14
2600 2.58E-14
2700 2.17E-14
2800 1.83E-14
2900 1.55E-14
3000 1.31E-14