Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


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

More...


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Zhu, L.; Bozzelli, J.W.
Title:   Kinetics and Mechanism for the Thermal Chlorination of Chloroform in the Gas Phase: Inclusion of HCl Elimination from CHCl3
Journal:   Int. J. Chem. Kinet.
Volume:   35
Page(s):   647 - 660
Year:   2003
Reference type:   Journal article
Squib:   2003ZHU/BOZ647-660

Reaction:   CHCl3 + Cl2 → Products
Rate expression:   no rate data available
Category:  Theory
Data type:   Data too complex to abstract
Comments:   The authors have added 30 reversible reactions to a 10-step chemical kinetic model of chloroform chlorination published previously (Huybrechts, G.; Hubin, Y.; Van Mele, B. Int J Chem Kinet 2000, 32, 466). The present model provides a good fit to the experimental data of Huybrechts et al. for [Cl2] decay, unless the recently published* abstraction reaction 1CCl2 + Cl2 = CCl3 + Cl is included in the mechanism.
*Kostina, S. A.; Shestov, A. A.; Knyazev, V. D. In Proceedings of the 3rd Joint Meeting of the U.S. Section of the Combustion Institute, Chicago, March 16?9, 2003.

The authors have additionally calculated the rate of the reaction CHCl3 = 1CCl2 + HCl and estimated k as a function of pressure and temperature using QRRK-master equation analysis. Their calculated results are in agreement with data from previous experimental studies.

View full bibliographic record.