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Application of group additivity approach to polar and polyfunctional aqueous solutes / Josef Sedlbauer in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5048–5062 Titre : Application of group additivity approach to polar and polyfunctional aqueous solutes Type de document : texte imprimé Auteurs : Josef Sedlbauer, Auteur ; Pavel Jakubu, Auteur Année de publication : 2008 Article en page(s) : p. 5048–5062 Note générale : Bibliogr. p. 5059-5062 Langues : Anglais (eng) Mots-clés : Organic  compounds  Polar  aqueous  solutes  Polyfunctional  aqueous  solutes Résumé : Estimates of physical or thermodynamic properties of organic compounds are often based on a group contribution approach or other quantitative structure−property relationship. Polar functional groups introduce a perturbation to intramolecular distribution of electrons, resulting in violation of a group additivity assumption known as structural or proximity effects. We propose a method for quantitative evaluation of these effects from experimental data and present the results for polar functional group contributions and their structural/proximity effects calculated for several standard thermodynamic properties of hydration at ambient conditions and at high temperatures and pressures. Recommendations are provided for further developments of group contribution methods in aqueous solutions of organics. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071249t [article] Application of group additivity approach to polar and polyfunctional aqueous solutes [texte imprimé] / Josef Sedlbauer, Auteur ; Pavel Jakubu, Auteur . - 2008 . - p. 5048–5062. Bibliogr. p. 5059-5062 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5048–5062 Mots-clés : Organic  compounds  Polar  aqueous  solutes  Polyfunctional  aqueous  solutes Résumé : Estimates of physical or thermodynamic properties of organic compounds are often based on a group contribution approach or other quantitative structure−property relationship. Polar functional groups introduce a perturbation to intramolecular distribution of electrons, resulting in violation of a group additivity assumption known as structural or proximity effects. We propose a method for quantitative evaluation of these effects from experimental data and present the results for polar functional group contributions and their structural/proximity effects calculated for several standard thermodynamic properties of hydration at ambient conditions and at high temperatures and pressures. Recommendations are provided for further developments of group contribution methods in aqueous solutions of organics. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071249t