NIST Chemical Kinetics Database

Author(s):   Xu, F.; Wang, H.; Zhang, Q.Z.; Zhang, R.X.; Qu, X.H.; Wang, W.X.
Title:   Kinetic Properties for the Complete Series Reactions of Chlorophenols with OH Radicals-Relevance for Dioxin Formation
Journal:   Environ. Sci. Technol.
Volume:   44
Page(s):   1399 - 1404
Year:   2010
Reference type:   Journal article
Squib:   2010XU/WAN1399-1404

Reaction:   4-Chlorophenol + ·OH → 4-chlorophenoxy + H₂O
Reaction order:   2
Temperature:   600 - 1200 K
Rate expression:   3.6x10^-12 [cm³/molecule s] e^{-8438 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
600	6.63E-13
650	7.56E-13
700	8.45E-13
750	9.30E-13
800	1.01E-12
850	1.09E-12
900	1.17E-12
950	1.24E-12
1000	1.30E-12
1050	1.37E-12
1100	1.43E-12
1150	1.49E-12
1200	1.55E-12