Group contribution-based method for determination of solubility parameter of nonelectrolyte organic compounds / Farhad Gharagheizi in Industrial & engineering chemistry research, Vol. 50 N° 17 (Septembre 2011)  

Group contribution-based method for determination of solubility parameter of nonelectrolyte organic compounds [texte imprimé] / Farhad Gharagheizi, Auteur ; Ali Eslamimanesh, Auteur ; Amir H. Mohammadi, Auteur . - 2011 . - pp. 10344-10349.
Chimie industrielle
Langues : Anglais (eng)
in Industrial & engineering chemistry research > Vol. 50 N° 17 (Septembre 2011) . - pp. 10344-10349

Mots-clés :	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