Topological indices based on vertex, distance, and ring: On the boiling points of paraffins and cycloalkanes

Authors
Cao, CZ Yuan, H
Citation
Cz. Cao et H. Yuan, Topological indices based on vertex, distance, and ring: On the boiling points of paraffins and cycloalkanes, J CHEM INF, 41(4), 2001, pp. 867-877
Citations number
11
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
41
Issue
4
Year of publication
2001
Pages
867 - 877
Database
ISI
SICI code
0095-2338(200107/08)41:4<867:TIBOVD>2.0.ZU;2-7
Abstract
Vertex, distance, and ring (in cyclic compounds) are three essential struct ure elements of a molecular graph, based on which three new topological ind ices VDI, OEI, and RDI are proposed. Multiple regression analysis was carri ed out against the boiling points of 343 hydrocarbons(160 paraffins and 183 cycloalkanes) with VDI, OEI, RDI, and N-2/3 (N is the number of carbon ato ms) together, and a good QSPR model was obtained: 1n(577 - Bp) = 6.729609 - 0.154107N(2/3) + 2.285632 x 10(-2)VDI - 7.921410 x 10(-3)OEI - 1.821962 x 10(-2)RDI (F = 6455.09, r = 0.9935, rms = 6.44 degreesC, n = 343).