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Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program
Abstract
The melting points of several imidazolium-based ionic liquids or ionic liquid analogues were correlated using the CODESSA program in order to develop predictive tools for determination of suitable ionic liquid salts. The data set consisted of melting point data (degrees C) for 104 substituted imidazolium bromides divided on the basis of the N-substituents into three subsets: A-57 compounds, B-29 compounds, and C-18 compounds. The 45 benzimidazolium bromides form set D. Five-parameter correlations were obtained for (i) set A with R2 = 0.7442, (ii) set B with R2 = 0.7517, and (iii) set D with R2 = 0.6899, while set C was correlated with a three parameter equation with R(2) = 0.9432. These descriptors for predicting the melting points of the imidazolium and benzimidazolium bromides were based on the size and electrostatic interactions in the cations.
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Cited by
Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies
Weingärtner, H. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200604951 · Cited by 1,543
Ionic Liquids and Their Interaction with Cellulose
Pinkert, A., Marsh, K. N., Pang, S., & Staiger, M. P. (2009) · Chemical Reviews · doi:10.1021/cr9001947 · Cited by 1,508
Ionic liquids: solvent properties and organic reactivity
Chiappe, C., & Pieraccini, D. (2005) · Journal of Physical Organic Chemistry · doi:10.1002/poc.863 · Cited by 1,169
Binnemans, K. (2005) · Chemical Reviews · doi:10.1021/cr0400919 · Cited by 1,163
Extraction of organic compounds with room temperature ionic liquids
Poole, C. F., & Poole, S. K. (2010) · Journal of Chromatography A · doi:10.1016/j.chroma.2009.09.011 · Cited by 493
Metadata
- Authors
- Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A. E., & Rogers, R. D.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-02-14
- Volume
- 42
- Issue
- 2
- Pages
- 225-231
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2039465367
- Cited by
- 202
- References
- 0
- FWCI
- 2.28
- Type
- journal article
- Language
- en
- Open access
- closed
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- Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A. E., & Rogers, R. D. (2002). Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci0100494
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