Combined group-contribution and atom connectivity index-based methods for estimation of surface tension and viscosity / Elisa Conte in Industrial & engineering chemistry research, Vol. 47 N°20 (Octobre 2008)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 47 N°20 (Octobre 2008) . - P. 7940-7954 Titre : Combined group-contribution and atom connectivity index-based methods for estimation of surface tension and viscosity Type de document : texte imprimé Auteurs : Elisa Conte, Auteur ; Ana Martinho, Auteur ; Henrique A. Matos, Auteur ; Rafiqul Gani, Auteur Année de publication : 2008 Article en page(s) : P. 7940-7954 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Surface tension Viscosity Atom connectivity (CI) Résumé : New methods for estimation of surface tension and viscosity of pure component organic chemicals are presented. The surface tension is estimated at 298 K while the viscosity is estimated at 300 K. For both properties, the combined group contribution−atom connectivity index approach has been employed, where the same set of experimental data is used for a group contribution (GC)-based model and an atom connectivity index (CI)-based method and then the model parameters for the atom-CI method are used to predict the missing parameters of the GC method. In this way, using the same set of experimental data, the application range of the GC method is enlarged through the combined GC−CI method. Group contributions for surface tension (98, 39, and 8 for first, second, and third order groups, respectively) and for viscosity (108, 39, and 12 for first, second, and third order groups, respectively) have been regressed using two collected sets of experimental data consisting of 420 compounds for surface tension and 445 for viscosity, including C, H, N, O, F, Cl, Br, and S atoms, some of which are complex polycyclic compounds. The new methods have been compared with other GC methods, and their use in mixture property models have also been highlighted through illustrative examples. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071572w [article] Combined group-contribution and atom connectivity index-based methods for estimation of surface tension and viscosity [texte imprimé] / Elisa Conte, Auteur ; Ana Martinho, Auteur ; Henrique A. Matos, Auteur ; Rafiqul Gani, Auteur . - 2008 . - P. 7940-7954. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N°20 (Octobre 2008) . - P. 7940-7954 Mots-clés : Surface tension Viscosity Atom connectivity (CI) Résumé : New methods for estimation of surface tension and viscosity of pure component organic chemicals are presented. The surface tension is estimated at 298 K while the viscosity is estimated at 300 K. For both properties, the combined group contribution−atom connectivity index approach has been employed, where the same set of experimental data is used for a group contribution (GC)-based model and an atom connectivity index (CI)-based method and then the model parameters for the atom-CI method are used to predict the missing parameters of the GC method. In this way, using the same set of experimental data, the application range of the GC method is enlarged through the combined GC−CI method. Group contributions for surface tension (98, 39, and 8 for first, second, and third order groups, respectively) and for viscosity (108, 39, and 12 for first, second, and third order groups, respectively) have been regressed using two collected sets of experimental data consisting of 420 compounds for surface tension and 445 for viscosity, including C, H, N, O, F, Cl, Br, and S atoms, some of which are complex polycyclic compounds. The new methods have been compared with other GC methods, and their use in mixture property models have also been highlighted through illustrative examples. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071572w

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Model-based calculation of solid solubility for solvent selection / Hassan Modarresi in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5234–5242 Titre : Model-based calculation of solid solubility for solvent selection : a review Type de document : texte imprimé Auteurs : Hassan Modarresi, Auteur ; Elisa Conte, Auteur ; Jens Abildskov, Auteur Année de publication : 2008 Article en page(s) : p. 5234–5242 Note générale : Bibliogr. p. 5242 Langues : Anglais (eng) Mots-clés : Solvent selection  Solubility  Contribution−  atom connectivity models Résumé : Solvent selection is one of the major concerns in the early development of many chemicals-based products from the pharmaceutical, agrochemicals, food, and specialty chemicals industries. Because of the nature of the active chemicals in the product, the most important solvent property is the solubility of complex solids. Predictive models for estimation of solid solubility in different organic solvents, especially suitable for solvent-selection procedures, are reviewed. Also, schemes that can be employed for solvent selection and/or solubility calculation through limited available experimental data are reviewed. For initial solvent screening and for many solvent-based calculations, the Hansen solubility parameters are useful property values to have. For this purpose, new combined group contribution−atom connectivity models for predictions of the three Hansen solubility parameters with a very wide application range are presented. These models are able to predict the Hansen solubility parameters for organic chemicals with C, H, N, O, F, Cl, Br, I, S, and P atoms. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie0716363 [article] Model-based calculation of solid solubility for solvent selection : a review [texte imprimé] / Hassan Modarresi, Auteur ; Elisa Conte, Auteur ; Jens Abildskov, Auteur . - 2008 . - p. 5234–5242. Bibliogr. p. 5242 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5234–5242 Mots-clés : Solvent selection  Solubility  Contribution−  atom connectivity models Résumé : Solvent selection is one of the major concerns in the early development of many chemicals-based products from the pharmaceutical, agrochemicals, food, and specialty chemicals industries. Because of the nature of the active chemicals in the product, the most important solvent property is the solubility of complex solids. Predictive models for estimation of solid solubility in different organic solvents, especially suitable for solvent-selection procedures, are reviewed. Also, schemes that can be employed for solvent selection and/or solubility calculation through limited available experimental data are reviewed. For initial solvent screening and for many solvent-based calculations, the Hansen solubility parameters are useful property values to have. For this purpose, new combined group contribution−atom connectivity models for predictions of the three Hansen solubility parameters with a very wide application range are presented. These models are able to predict the Hansen solubility parameters for organic chemicals with C, H, N, O, F, Cl, Br, I, S, and P atoms. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie0716363

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