COSMO-RS=COnductor-like Screening MOdel for Real Solvents.
Classification of Organic Solvents Revisited by Using the COSMO-RS Approach†
Article first published online: 24 MAR 2011
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Chemistry - A European Journal
Volume 17, Issue 18, pages 5155–5164, April 26, 2011
How to Cite
Durand, M., Molinier, V., Kunz, W. and Aubry, J.-M. (2011), Classification of Organic Solvents Revisited by Using the COSMO-RS Approach. Chem. Eur. J., 17: 5155–5164. doi: 10.1002/chem.201001743
- Issue published online: 15 APR 2011
- Article first published online: 24 MAR 2011
- Manuscript Received: 20 JUN 2010
- Roquette Frères Company
- French CNRS (Centre National de la Recherche Scientifique)
- organic solvents;
- solvent design
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 COSMO-RS σ-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.