An algorithm for the computation of the hyper-Wiener index for the characterization and discrimination of branched acyclic molecules

W. Linert, F. Renz, K. Kleestorfer, I. Lukovits

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

An algorithm for the computation of the hyper-Wiener index ω of trees (i.e. branched acyclic molecules) is presented. The input for the algorithm is the list of connections. Multiple linear regression equation was derived between boiling points, ω and the flexibility index p in series of acyclic heptane, octane and nonane isomers. The multiple correlation coefficients obtained for the regression equations were equal to r = 0.992 (heptane), r = 0.975 (octane) and r = 0.960 (nonane).

Original languageEnglish
Pages (from-to)395-401
Number of pages7
JournalComputers and Chemistry
Volume19
Issue number4
DOIs
Publication statusPublished - 1995

Fingerprint

Heptanes
Wiener Index
Heptane
Discrimination
Molecules
Multiple Correlation Coefficient
Multiple Linear Regression
Boiling point
Linear regression
Isomers
Linear Models
Regression
Flexibility
Series
nonane
octane

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Applied Microbiology and Biotechnology

Cite this

An algorithm for the computation of the hyper-Wiener index for the characterization and discrimination of branched acyclic molecules. / Linert, W.; Renz, F.; Kleestorfer, K.; Lukovits, I.

In: Computers and Chemistry, Vol. 19, No. 4, 1995, p. 395-401.

Research output: Contribution to journalArticle

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