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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]  in Industrial & 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

Molecular thermodynamic modeling of mixed solvent solubility / Martin D. Ellegaard in Industrial & engineering chemistry research, Vol. 49 N° 22 (Novembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 22 (Novembre 2010) . - pp. 11620-11632 Titre : Molecular thermodynamic modeling of mixed solvent solubility Type de document : texte imprimé Auteurs : Martin D. Ellegaard, Auteur ; Jens Abildskov, Auteur ; John P. O’Connell, Auteur Année de publication : 2011 Article en page(s) : pp. 11620-11632 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Solubility  Mixed  solvent  Modeling Résumé : A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute-solvent parameters from global regression of ternary data as well as predictions based on pure solvent solubilities with an average error of about 10% on mole fractions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=23437861 [article] Molecular thermodynamic modeling of mixed solvent solubility [texte imprimé] / Martin D. Ellegaard, Auteur ; Jens Abildskov, Auteur ; John P. O’Connell, Auteur . - 2011 . - pp. 11620-11632. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 22 (Novembre 2010) . - pp. 11620-11632 Mots-clés : Solubility  Mixed  solvent  Modeling Résumé : A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute-solvent parameters from global regression of ternary data as well as predictions based on pure solvent solubilities with an average error of about 10% on mole fractions. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=23437861