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):   Fan, Y. H.; Wen, J. M.; Zhao, Y.; Wang, L.
Title:   Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
Journal:   J. Fluor. Chem.
Volume:   150
Page(s):   39 - 45
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013FAN/WEN39-45

Reaction:   C2F5CF2H + ·Fn-C3F7 + HF
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   1.39x10-12 [cm3/molecule s] (T/298 K)1.53 e-3623 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 8.56E-14
300 3.29E-13
400 7.35E-13
500 1.29E-12
600 1.96E-12
700 2.76E-12
800 3.66E-12
900 4.65E-12
1000 5.74E-12
1100 6.91E-12
1200 8.15E-12
1300 9.48E-12
1400 1.09E-11
1500 1.23E-11
1600 1.39E-11
1700 1.55E-11
1800 1.71E-11
1900 1.88E-11
2000 2.06E-11