Journal
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
Volume 42, Issue 1, Pages 71-74Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci0100503
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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 degreesC 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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