| Literature DB >> 11855968 |
Alan R Katritzky1, Andre Lomaka, Ruslan Petrukhin, Ritu Jain, Mati Karelson, Ann E Visser, 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 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.Entities:
Year: 2002 PMID： 11855968 DOI： 10.1021/ci0100503
Source DB: PubMed Journal: J Chem Inf Comput Sci ISSN： 0095-2338