GENERAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP TREATMENT OF THEREFRACTIVE-INDEX OF ORGANIC-COMPOUNDS

Authors
KATRITZKY AR SILD S KARELSON M
Citation
Ar. Katritzky et al., GENERAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP TREATMENT OF THEREFRACTIVE-INDEX OF ORGANIC-COMPOUNDS, Journal of chemical information and computer sciences, 38(5), 1998, pp. 840-844
Citations number
27
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
5
Year of publication
1998
Pages
840 - 844
Database
ISI
SICI code
0095-2338(1998)38:5<840:GQSRTO>2.0.ZU;2-F
Abstract
A general five parameter quantitative structure-property relationship (QSPR) model (R-2 = 0.945, s = 0.0155) is described for the refractive index of a structurally diverse data set of 125 organic compounds. Th e model, developed with the CODESSA program, involves quantum chemical , topological, and constitutional descriptors.