RELATIONSHIPS OF CRITICAL-TEMPERATURES TO CALCULATED MOLECULAR-PROPERTIES

Authors
KATRITZKY AR MU L KARELSON M
Citation
Ar. Katritzky et al., RELATIONSHIPS OF CRITICAL-TEMPERATURES TO CALCULATED MOLECULAR-PROPERTIES, Journal of chemical information and computer sciences, 38(2), 1998, pp. 293-299
Citations number
48
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
38
Issue
2
Year of publication
1998
Pages
293 - 299
Database
ISI
SICI code
0095-2338(1998)38:2<293:ROCTCM>2.0.ZU;2-Y
Abstract
Quantitative structure-property relationships (QSPR) of critical tempe ratures with small numbers of physically significant molecular descrip tors are developed using the CODESSA (comprehensive descriptors for st ructural and statistical analysis) technique. A highly significant one -parameter model correlates to the critical temperatures of 76 hydroca rbons at R-2 = 0.953. A successful three-parameter model for 165 diver se compounds (R-2 = 0.955) reveals fundamental structural influences o n liquid-state properties.