Thermochemical properties and relative stability of polychlorinated biphenyls

Thermochemical properties and relative stability of polychlorinated biphenyls

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 te...

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Veröffentlicht in:Environmental toxicology and pharmacology 2008-03, Vol.25 (2), p.148-155
Hauptverfasser: Bureš, Michal, Pekárek, Vladimír, Ocelka, Tomáš
Format: Artikel
Sprache:eng
Schlagworte:
Dihedral angle
Emergency
PCB
Thermodynamics
Toxicology
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Zusammenfassung: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.
ISSN:1382-6689
1872-7077
DOI:10.1016/j.etap.2007.10.010