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

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


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 ...


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