A graph-theoretical approach to the prediction of physical properties of alkanes based on the distance matrix.
Pharm Res
; 6(9): 809-12, 1989 Sep.
Article
em En
| MEDLINE
| ID: mdl-2813279
ABSTRACT
A new topological index, the largest eigenvalue of the distance matrix (DI), is presented as a measure of molecular branching. The DI and Balaban's J index are used to predict the densities of a series of alkanes. The statistical correlations obtained are excellent and give a correlation coefficient of 0.961.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Alcanos
Tipo de estudo:
Diagnostic_studies
/
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Ano de publicação:
1989
Tipo de documento:
Article