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Wiley, Chemistry - A European Journal, 18(17), p. 5155-5164, 2011

DOI: 10.1002/chem.201001743

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Classification of Organic Solvents Revisited by Using the COSMO-RS Approach

Journal article published in 2011 by Morgan Durand, Valérie Molinier, Werner Kunz ORCID, Jean-Marie Aubry
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

A new approach for the classification of solvents is proposed, based solely on the solvent mol. structure and relying on the conductor-like screening model for real solvents (COSMO-RS), in which solvents are considered in their liq. state. This approach provides an a priori classification without requiring the knowledge of any exptl. data. The theor. descriptors of the proposed classification are generated through the anal. 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 soly. allows a validation of the proposed classification, which can be extended also to solvent mixts. This new approach for solvent classification, thus, appears as a consistent tool for the design of new solvents and their formulation.