Durand, Morgan and Molinier, Valérie and Kunz, Werner and Aubry, Jean-Marie (2011) Classification of Organic Solvents Revisited by Using the COSMO-RS Approach. Chemistry--A European Journal 17 (18), pp. 5155-5164.
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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.
|Institutions:||Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz|
|Keywords:||org solvent classification conductor screening model|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Deposited On:||09 May 2012 13:16|
|Last Modified:||09 May 2012 13:16|
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