QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids
AR Katritzky, A Lomaka, R Petrukhin… - Journal of chemical …, 2002 - ACS Publications
AR Katritzky, A Lomaka, R Petrukhin, R Jain, M Karelson, AE Visser, RD Rogers
Journal of chemical information and computer sciences, 2002•ACS PublicationsIn 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 (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 …
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 (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 …
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.
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