Predicting physical properties of ionic liquids

A simple method to predict the densities of a range of ionic liquids from their surface tensions, and vice versa, using a surface-tension-weighted molar volume, the parachor, is reported. The parachors of ionic liquids containing 1-alkyl-3-methylimidazolium cations were determined experimentally, bu...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2006-02, Vol.8 (5), p.642-649
Main Authors: DEETLEFS, Maggel, SODDEN, Kenneth R, SHARA, Michael
Format: Article
Language:English
Subjects:
Chemical Phenomena
Chemistry
Chemistry, Physical
Exact sciences and technology
General and physical chemistry
Imidazoles - chemistry
Ions
Mathematics
Refractometry
Solutions
Solvents - chemistry
Surface Tension
Temperature
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Summary:A simple method to predict the densities of a range of ionic liquids from their surface tensions, and vice versa, using a surface-tension-weighted molar volume, the parachor, is reported. The parachors of ionic liquids containing 1-alkyl-3-methylimidazolium cations were determined experimentally, but were also calculated directly from their structural compositions using existing parachor contribution data for neutral compounds. The calculated and experimentally determined parachors were remarkably similar, and the latter data were subsequently employed to predict the densities and surface tensions of the investigated ionic liquids. Using a similar approach, the molar refractions of ionic liquids were determined experimentally, as well as calculated using existing molar refraction contribution data for uncharged compounds. The calculated molar refraction data were employed to predict the refractive indices of the ionic liquids from their surface tensions. The errors involved in the refractive index predictions were much higher than the analogous predictions employing the parachor, but nevertheless demonstrated the potential for developing parachor and molar refraction contribution data for ions as tools to predict ionic liquid physical properties.
ISSN:1463-9076
1463-9084
DOI:10.1039/b513453f