| Titre : | Quantitative structure – property relationship (QSPR) modeling of normal boiling point temperature and composition of binary azeotropes (2012) |
| Auteurs : | Vitaly P. Solov’ev, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 50 N° 24, Décembre 2011) |
| Article en page(s) : | pp. 14162-14167 |
| Note générale : | Chimie industrielle |
| Langues : | Anglais |
| Tags : | 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 |
