Loschen, Christoph and Klamt, Andreas (2012) COSMOquick: A Novel Interface for Fast sigma-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51 (43). pp. 14303-14308. ISSN 0888-5885,
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ORGANIC NONELECTROLYTE SOLVENTS; MOBILE ORDER THEORY; QUANTUM-CHEMISTRY; SOLUBILITY; PREDICTION; MODEL; MIXTURES; DRUGS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 05 May 2020 05:10 |
| Last Modified: | 05 May 2020 05:10 |
| URI: | https://pred.uni-regensburg.de/id/eprint/17920 |
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