QSPR Correlation of the Melting Point for Pyridinium
Bromides, Potential Ionic Liquids
Alan R. Katritzky, Andre Lomaka,
Ruslan Petrukhin,
Ritu Jain,
Mati Karelson,
Ann E. Visser, and
Robin D. Rogers
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.