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

• Published in: Chemistry : a European journal 2011-04, Vol.17 (18), p.5155-5164
• Main Authors: Durand, Morgan, Molinier, Valérie, Kunz, Werner, Aubry, Jean-Marie
• Format: Article
• Language: English
• Subjects: Chemistry; Classification; COSMO-RS; Design engineering; Liquids; Mathematical models; Optimization; organic solvents; solubilisation; Solubility; solvent design; Solvents
• ISSN: 0947-6539; 1521-3765
• DOI: 10.1002/chem.201001743

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. A new approach for the classification of solvents is proposed, based solely on the 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 and appears as a consistent tool for the design of new solvents and their formulation.