Durand, Morgan and Molinier, Valerie and Kunz, Werner and Aubry, Jean-Marie (2011) Classification of Organic Solvents Revisited by Using the COSMO-RS Approach. CHEMISTRY-A EUROPEAN JOURNAL, 17 (18). pp. 5155-5164. ISSN 0947-6539, 1521-3765
Full text not available from this repository. (Request a copy)Abstract
A new approach for the classification of solvents is proposed, based solely on the solvent molecular structure and relying on the "COnductor-like Screening MOdel for Real Solvents" (COSMO-RS), in which solvents are considered in their liquid state. This approach provides an a priori classification without requiring the knowledge of any experimental data. The theoretical descriptors of the proposed classification are generated through the analysis of the COSMORS s-potential profiles. By applying a two-step statistical procedure to the descriptors generated for a set of 153 representative solvents, a clustering into 10 classes leads to an optimal classification that is compared to the classical Chastrette's classification. The investigation of nitrocellulose solubility allows a validation of the proposed classification, which can be extended also to solvent mixtures. This new approach for solvent classification, thus, appears as a consistent tool for the design of new solvents and their formulation.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SOLVATOCHROMIC COMPARISON METHOD; PHYSICOCHEMICAL PROPERTIES; PARTITION-COEFFICIENTS; SCREENING MODEL; REAL SOLVENTS; PARAMETERS; SCALE; DESCRIPTORS; PREDICTION; POLARITY; classification; COSMO-RS; organic solvents; solubilisation; solvent design |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Jun 2020 12:52 |
| Last Modified: | 22 Jun 2020 12:52 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20967 |
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