Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids

被引：72

作者：

Diedenhofen, Michael

Klamt, Andreas

Marsh, Kenneth

Schaefer, Ansgar

机构：

[1] COSMOlog GmbH & Co, D-51381 Leverkusen, Germany

[2] Univ Regensburg, Inst Phys Chem, D-8400 Regensburg, Germany

[3] Univ Canterbury, Dept Chem & Proc Engn, Christchurch 1, New Zealand

[4] NASE AG, Sci Comp, D-67056 Ludwigshafen, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2007年 / 9卷 / 33期

关键词：

D O I：

10.1039/b706728c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

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页码：4653 / 4656

页数：4

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