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Author(s):   Ji, Y.M.;Wang, L.;Li, Z.S.;Liu, J.Y.;Sun, C.C.
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 + ·ClHCl + 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.

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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