AN ALGORITHM FOR THE COMPUTATION OF THE HYPER-WIENER INDEX FOR THE CHARACTERIZATION AND DISCRIMINATION OF BRANCHED ACYCLIC MOLECULES

Authors
LINERT W RENZ F KLEESTORFER K LUKOVITS I
Citation
W. Linert et al., AN ALGORITHM FOR THE COMPUTATION OF THE HYPER-WIENER INDEX FOR THE CHARACTERIZATION AND DISCRIMINATION OF BRANCHED ACYCLIC MOLECULES, Computers & chemistry, 19(4), 1995, pp. 395-401
Citations number
11
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
19
Issue
4
Year of publication
1995
Pages
395 - 401
Database
ISI
SICI code
0097-8485(1995)19:4<395:AAFTCO>2.0.ZU;2-J
Abstract
An algorithm for the computation of the hyper-Wiener index omega of tr ees (i.e. branched acyclic molecules) is presented. The input for the algorithm is the list of connections. Multiple linear regression equat ion was derived between boiling points, omega and the flexibility inde x p in series of acyclic heptane, octane and nonane isomers. The multi ple correlation coefficients obtained for the regression equations wer e equal to r = 0.992 (heptane), r = 0.975 (octane) and r = 0.960 (nona ne).