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QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids
Abstract
In an attempt to develop predictive tools for the determination of new ionic liquid solvents, QSPR models for the melting points of 126 structurally diverse pyridinium bromides in the temperature range 30-200 degrees C were developed with the CODESSA program. Six- and two-descriptor equations with squared correlation coefficients (R(2)) of 0.788 and 0.713, respectively, are reported for the melting temperatures. The models illustrate the importance of information content indices, total entropy, and the average nucleophilic reactivity index for an N atom.
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Citations
Cited by
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
Binnemans, K. (2005) · Chemical Reviews · doi:10.1021/cr0400919 · Cited by 1,163
Physico-chemical processes in imidazolium ionic liquids
Dupont, J., & Suarez, P. A. Z. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b602046a · Cited by 417
Predicting physical properties of ionic liquids
Deetlefs, M., Seddon, K. R., & Shara, M. (2006) · Phys. Chem. Chem. Phys. · doi:10.1039/b513453f · Cited by 411
The influence of hydrogen bonding on the physical properties of ionic liquids
Fumino, K., Peppel, T., Geppert-Rybczyńska, M., Zaitsau, D. H., Lehmann, J. K., Verevkin, S. P., Köckerling, M., & Ludwig, R. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp20732f · Cited by 326
Metadata
- Authors
- Katritzky, A. R., Lomaka, A., Petrukhin, R., Jain, R., Karelson, M., Visser, A. E., & Rogers, R. D.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-11-28
- Volume
- 42
- Issue
- 1
- Pages
- 71-74
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W1974176198
- Cited by
- 172
- References
- 0
- FWCI
- 1.88
- Type
- journal article
- Language
- en
- Open access
- closed
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