 |
Home ©NIST, 2022 Accessibility information |
Contact Us to Submit an Article
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
Title: Theoretical dynamic studies on the reaction of CH3C(O)CH3-nFn with the hydroxyl radical and the chlorine atom
Journal: ChemPhysChem
Volume: 7
Page(s): 1741 - 1749
Year: 2006
Reference type: Journal article
Squib: 2006JI/WAN1741-1749
Reaction:
CH3COCF3 + ·Cl → HCl + CF3COCH2
Reaction order:
2
Temperature:
200 - 2000
K
Rate expression:
5.35x10-12 [cm3/molecule s] (T/298 K)2.54 e10876 [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 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 | 1.35E-9 |
| 300 | 4.26E-10 |
| 400 | 2.97E-10 |
| 500 | 2.73E-10 |
| 600 | 2.80E-10 |
| 700 | 3.03E-10 |
| 800 | 3.37E-10 |
| 900 | 3.79E-10 |
| 1000 | 4.29E-10 |
| 1100 | 4.85E-10 |
| 1200 | 5.48E-10 |
| 1300 | 6.17E-10 |
| 1400 | 6.93E-10 |
| 1500 | 7.76E-10 |
| 1600 | 8.66E-10 |
| 1700 | 9.63E-10 |
| 1800 | 1.07E-9 |
| 1900 | 1.18E-9 |
| 2000 | 1.30E-9 |