PREDICTION OF MELTING-POINTS FOR THE SUBSTITUTED BENZENES - A QSPR APPROACH

Authors
KATRITZKY AR MARAN U KARELSON M LOBANOV VS
Citation
Ar. Katritzky et al., PREDICTION OF MELTING-POINTS FOR THE SUBSTITUTED BENZENES - A QSPR APPROACH, Journal of chemical information and computer sciences, 37(5), 1997, pp. 913-919
Citations number
44
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
5
Year of publication
1997
Pages
913 - 919
Database
ISI
SICI code
0095-2338(1997)37:5<913:POMFTS>2.0.ZU;2-E
Abstract
Quantitative structure-property relationships on a large set of descri ptors are developed for the melting points of a large set of mono-and disubstituted benzenes (443 compounds). A correlation equation includi ng nine descriptors (R-2 = 0.8373) is reported for the whole set of co mpounds, and six descriptor equations are given for the subsets of ort ho-, meta-, and para-substituted compounds, respectively. The importan ce of the hydrogen bonding descriptor (HDSA(2)) is demonstrated, and q uantum chemical descriptors are successfully applied to obtain predict ive models.