Thermochemical properties and relative stability of polychlorinated biphenyls

Michal Bureš; Vladimír Pekárek; Tomáš Ocelka

doi:10.1016/j.etap.2007.10.010

Thermochemical properties and relative stability of polychlorinated biphenyls

Environ Toxicol Pharmacol. 2008 Mar;25(2):148-55. doi: 10.1016/j.etap.2007.10.010. Epub 2007 Oct 13.

Authors

Michal Bureš¹, Vladimír Pekárek, Tomáš Ocelka

Affiliation

¹ Department of Physical Chemistry, Institute of Chemical Technology, Technická 5, 16628 Prague 6, Czech Republic.

PMID: 21783851
DOI: 10.1016/j.etap.2007.10.010

Abstract

The values of thermochemical quantities (enthalpy and Gibbs energy of formation, entropy and molar heat capacity) in the ideal gas state and dihedral angles for all 209 polychlorinated biphenyls were obtained by the Benson contribution method and ab initio calculations. The di-, tri- and tetra-ortho-chlorinated biphenyls are related with properties of WHO non-ortho- and mono-ortho-biphenyls in connection with their potential human toxicities.