Record Display for the EPA National Library Catalog


Main Title Structure-Reactivity Relationships for Predicting Environmentally Hazardous Chemicals.
Author Cohen, N. ;
CORP Author University of Southern California, Los Angeles. ;Aerospace Corp., El Segundo, CA. Aerophysics Lab.;Environmental Protection Agency, Research Triangle Park, NC. Atmospheric Sciences Research Lab.
Year Published 1986
Report Number EPA-R-810705; EPA/600/3-86/072;
Stock Number PB87-140497
Additional Subjects Chemical reactivity ; Molecular structure ; Hazardous materials ; Entropy ; Haloalkanes ; Heat of activation ;
Library Call Number Additional Info Location Last
NTIS  PB87-140497 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 50p
A method for extrapolating rate coefficients using transition-state theory was applied to reactions of hydroxyl (OH) radicals with 10 halomethanes and 18 haloethanes. The entropy of activation was calculated for each compound and together with an experimental value of the rate of reaction at 298 K was used to calculate k(T) at higher temperatures. The calculated values for all the haloalkanes differed from experimental values by no more than 25%, except that of OH + CHC13. For most haloalkanes this expression predicts rate coefficients within a factor of 3 of experimental data and provides a useful predictive tool if no reliable data are available.