| Titre : | Group contribution-based method for determination of solubility parameter of nonelectrolyte organic compounds (2011) |
| Auteurs : | Farhad Gharagheizi, Auteur ; Ali Eslamimanesh, Auteur ; Amir H. Mohammadi, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 50 N° 17, Septembre 2011) |
| Article en page(s) : | pp. 10344-10349 |
| Note générale : | Chimie industrielle |
| Langues : | Anglais |
| Tags : | Solubility |
| Résumé : | The determination of the solubility parameter of organic compounds has been of much significance in the chemical industry. In this study, we propose a predictive method based on the combination of the Group Contribution strategy with the Artificial Neural Network to calculate/estimate the solubility parameter values of about 1620 nonelectrolyte organic compounds at 298.15 K and atmospheric pressure. The chemical functional groups are obtained for various compounds categorized in 81 different chemical families. The final results indicate the following statistical parameters of the presented method: average relative deviation (ARD %) of the determined properties from existing experimental values of 1.5% and a squared correlation coefficient of 0.985. It is finally inferred that the developed model is more accurate and predictive than our previously proposed models based on the Quantitative Structure-Property Relationship algorithm, which yielded 4.6, 3.4, and 3.1 ARD % from experimental values. |
| DEWEY : | 660 |
| ISSN : | 0888-5885 |
| En ligne : | http://cat.inist.fr/?aModele=afficheN&cpsidt=24483680 |
