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

Authors

  • Dr. Morgan Durand,

    1. Université Lille Nord de France, USTL, ENSCL, E.A. 4478 Chimie Moléculaire et Formulation, Cité Scientifique, BP 90108, 59652 Villeneuve d'Ascq Cedex (France)
    Search for more papers by this author
  • Dr. Valérie Molinier,

    1. Université Lille Nord de France, USTL, ENSCL, E.A. 4478 Chimie Moléculaire et Formulation, Cité Scientifique, BP 90108, 59652 Villeneuve d'Ascq Cedex (France)
    Search for more papers by this author
  • Prof. Werner Kunz,

    1. Institute of Physical and Theoretical Chemistry, University of Regensburg, 93040 Regensburg (Germany)
    Search for more papers by this author
  • Prof. Jean-Marie Aubry

    Corresponding author
    1. Université Lille Nord de France, USTL, ENSCL, E.A. 4478 Chimie Moléculaire et Formulation, Cité Scientifique, BP 90108, 59652 Villeneuve d'Ascq Cedex (France)
    • Université Lille Nord de France, USTL, ENSCL, E.A. 4478 Chimie Moléculaire et Formulation, Cité Scientifique, BP 90108, 59652 Villeneuve d'Ascq Cedex (France)
    Search for more papers by this author

  • COSMO-RS=COnductor-like Screening MOdel for Real Solvents.

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 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.

Ancillary