QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids
- 28 November 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 42 (1), 71-74
- https://doi.org/10.1021/ci0100503
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 °C were developed with the CODESSA program. Six- and two-descriptor equations with squared correlation coefficients (R2) 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.Keywords
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