Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors

Delgado, EJ; Alderete, JB

Abstract

A quantitative structure-property relationship (QSPR) model is developed to correlate the natural logarithm of infinite dilution activity coefficients, In(??), of 45 chlorinated organic compounds in aqueous solution from quantum-chemical descriptors. The best correlation equation contains five theoretical molecular descriptors. All descriptors were obtained from the chemical structure of the compounds and have definite physical meaning corresponding to different intermolecular interactions. The model predicts In(??) with a correlation coefficients of 0.949 and a standard error of 0.442 ln units. The obtained QSPR equation may be applied to the prediction of ?? of other chlorinated organic compounds not present in the data set used for the development of the present model.

Más información

Título según WOS: Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors
Título según SCOPUS: Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors
Título de la Revista: JOURNAL OF COMPUTATIONAL CHEMISTRY
Volumen: 22
Número: 15
Editorial: Wiley
Fecha de publicación: 2001
Página de inicio: 1851
Página final: 1856
Idioma: English
URL: http://doi.wiley.com/10.1002/jcc.1136
DOI:

10.1002/jcc.1136

Notas: ISI, SCOPUS