Loschen, Christoph ; Klamt, Andreas 
Alternative Links zum Volltext:DOIVerlag
| Dokumentenart: | Artikel |
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| Titel eines Journals oder einer Zeitschrift: | Industrial & Engineering Chemistry Research |
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| Verlag: | AMER CHEMICAL SOC |
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| Ort der Veröffentlichung: | WASHINGTON |
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| Band: | 51 |
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| Nummer des Zeitschriftenheftes oder des Kapitels: | 43 |
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| Seitenbereich: | S. 14303-14308 |
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| Datum: | 2012 |
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| Institutionen: | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie |
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| Identifikationsnummer: | | Wert | Typ |
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| 10.1021/ie3023675 | DOI |
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| Stichwörter / Keywords: | ORGANIC NONELECTROLYTE SOLVENTS; MOBILE ORDER THEORY; QUANTUM-CHEMISTRY; SOLUBILITY; PREDICTION; MODEL; MIXTURES; DRUGS; |
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| Dewey-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 540 Chemie |
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| Status: | Veröffentlicht |
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| Begutachtet: | Ja, diese Version wurde begutachtet |
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| An der Universität Regensburg entstanden: | Ja |
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| Dokumenten-ID: | 63257 |
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Zusammenfassung
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 ...
Zusammenfassung
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 a-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.
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