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Quantitative structure – property relationship (QSPR) modeling of normal boiling point temperature and composition of binary azeotropes / Vitaly P. Solov’ev in Industrial & engineering chemistry research, Vol. 50 N° 24 (Décembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 14162-14167 Titre : Quantitative structure – property relationship (QSPR) modeling of normal boiling point temperature and composition of binary azeotropes Type de document : texte imprimé Auteurs : Vitaly P. Solov’ev, Auteur Année de publication : 2012 Article en page(s) : pp. 14162-14167 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Azeotropic  mixture  Boiling  point  Modeling  Property  structure  relationship Résumé : Quantitative structure―property relationship (QSPR) modeling of normal boiling point temperature (Taz) and the composition (weight fraction, X1w) of 176 binary azeotropic mixtures was performed using ensemble multiple linear regression analysis and fragment descriptors implemented in ISIDA software. The models have been validated in external 5-fold crossvalidations procedure and on an additional test set of 24 azeotropes. The prediction errors (3―4 K for Taz and 10―14 wt % for X1w) are comparable with the noise in experimental data. A simple empirical relationship linking Taz with boiling points of two molecular components of azeotrope has been suggested. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25299886 [article] Quantitative structure – property relationship (QSPR) modeling of normal boiling point temperature and composition of binary azeotropes [texte imprimé] / Vitaly P. Solov’ev, Auteur . - 2012 . - pp. 14162-14167. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 24 (Décembre 2011) . - pp. 14162-14167 Mots-clés : Azeotropic  mixture  Boiling  point  Modeling  Property  structure  relationship Résumé : Quantitative structure―property relationship (QSPR) modeling of normal boiling point temperature (Taz) and the composition (weight fraction, X1w) of 176 binary azeotropic mixtures was performed using ensemble multiple linear regression analysis and fragment descriptors implemented in ISIDA software. The models have been validated in external 5-fold crossvalidations procedure and on an additional test set of 24 azeotropes. The prediction errors (3―4 K for Taz and 10―14 wt % for X1w) are comparable with the noise in experimental data. A simple empirical relationship linking Taz with boiling points of two molecular components of azeotrope has been suggested. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25299886