COSMOquick / Christoph Loschen in Industrial & engineering chemistry research, Vol. 51 N° 43 (Octobre 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 14303-14308 Titre : COSMOquick : A novel interface for fast a-profile composition and its application to COSMO-RS solvent screening using multiple reference solvents Type de document : texte imprimé Auteurs : Christoph Loschen, Auteur ; Andreas Klamt, Auteur Année de publication : 2013 Article en page(s) : pp. 14303-14308 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Standard COSMO-RS Multiple reference solvents Résumé : We present a novel, simpler to use modification of the standard COSMO-RS solubility prediction scheme which in addition can achieve higher accuracy by the usage of multiple experimental reference solubilities. When only one reference solvent is used, the approach reduces to the original COSMO-RS-based solubility prediction. Considerable speedup and simplification compared to the original COSMO-RS arises from the usage of approximate σ-profiles generated from a database of COSMO-files from 65000 diverse molecules. This method enables fast and accurate solvent screening. Solubility predictions using the novel approach on pure solvents perform favorably when compared to NRTL-SAC calculations. The new method is accessible via a graphical user-interface (COSMOquick) and combines the reliability and broad applicability of COSMO-RS theory with some practical advantages of more empirical solubility models. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie3023675 [article] COSMOquick : A novel interface for fast a-profile composition and its application to COSMO-RS solvent screening using multiple reference solvents [texte imprimé] / Christoph Loschen, Auteur ; Andreas Klamt, Auteur . - 2013 . - pp. 14303-14308. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 14303-14308 Mots-clés : Standard COSMO-RS Multiple reference solvents Résumé : We present a novel, simpler to use modification of the standard COSMO-RS solubility prediction scheme which in addition can achieve higher accuracy by the usage of multiple experimental reference solubilities. When only one reference solvent is used, the approach reduces to the original COSMO-RS-based solubility prediction. Considerable speedup and simplification compared to the original COSMO-RS arises from the usage of approximate σ-profiles generated from a database of COSMO-files from 65000 diverse molecules. This method enables fast and accurate solvent screening. Solubility predictions using the novel approach on pure solvents perform favorably when compared to NRTL-SAC calculations. The new method is accessible via a graphical user-interface (COSMOquick) and combines the reliability and broad applicability of COSMO-RS theory with some practical advantages of more empirical solubility models. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie3023675

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