A graph-theoretical approach to the prediction of physical properties of alkanes based on the distance matrix.
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.
Caputo
J F
JF
Reproduction and Growth Physiology, Upjohn Company, Kalamazoo, Michigan 49001.
Cook
K J
KJ
D000473:Alkanes / Q000032:analysis*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008956:Models, Chemical; D012044:Regression Analysis
D000473:Alkanes