Statistics and Characterization of Ionic Liquids From the Perspective of COSMO-RS Sigma Profiles

Thursday, November 12, 2009: 4:45 PM
Ryman F (Gaylord Opryland Hotel)

Michael Diedenhofen, COSMOlogic GmbH&CoKG, Leverkusen, Germany
Andreas Klamt, COSMOlogic GmbH & Co.KG, Leverkusen, Germany

The Conductorlike Screening Model for Real Solvents (COSMO-RS) has proven to be widely applicable to the qualitative and often quantitative prediction of thermodynamic properties of ionic liquids (IL). In the last years many successful COSMO-RS based screening applications of IL with respect to their suitability as solvents, entrainers, and other purposes have been reported [1-3]. Since the key information entering COSMO-RS is the sigma-profile, i.e. the surface polarity of the compound in a virtual conductor taken from quantum chemical calculations, this entity is very well suited to characterize and classify ionic liquids. In this talk we will present some statistics and resulting insights about similarities and differences of ionic liquids, based on our COSMObaseIL database, which holds the sigma profiles for almost all commonly used IL anions and cations.

1. C. Jork, C. Kristen, D. Pieraccini, A. Stark, C. Chiappe, Y.A. Beste, W. Arlt. Tailor-made ionic liquids. J. Thermodynamics 2005, 37, 537-558.

2. K. Z. Sumon, E. Z. Hamad, Computational Screening of Ionic Liquids for Aromatic Extraction Using Cosmo-RS, The 2005 Annual Meeting, 2005, 1 November 2005.

3. M. Diedenhofen, F. Eckert, A. Klamt. Prediction of Infinite Dilution activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS. J. Chem. Eng. Data 2003, 48, 475-479.

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See more of this Session: Advanced Fluids
See more of this Group/Topical: Engineering Sciences and Fundamentals