Diedenhofen, Michael and Klamt, Andreas and Marsh, Kenneth and Schaefer, Ansgar (2007) Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (33). pp. 4653-4656. ISSN 1463-9076,
Full text not available from this repository. (Request a copy)Abstract
The vapor pressures and vaporization enthalpies of a series of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids have been predicted with two different approaches using the COSMO-RS method and quantum chemical gas phase calculations. While the calculated enthalpies are in good agreement with the experimental data, COSMO-RS seems to underestimate the vapor pressures by roughly 0.5-4 log units dependent on the IL and approach used.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DILUTION ACTIVITY-COEFFICIENTS; GAUSSIAN-BASIS SETS; COSMO-RS; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE; THERMODYNAMIC PROPERTIES; ATOMS LI; ENERGY; APPROXIMATION; TEMPERATURE; CHEMISTRY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Jan 2021 06:03 |
| Last Modified: | 14 Jan 2021 06:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/33543 |
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