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

Durand, Morgan ; Molinier, Valérie ; Kunz, Werner ; Aubry, Jean-Marie



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 ...

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