Novel Application of Topological Indices. 1. Prediction of the Ultrasonic Sound Velocity in Alkanes and Alcohols

摘要

Several different topological indices (the carbon number, the Wiener index, the Balaban distance sum connectivity index, the Randic molecular identification number, and the Randic molecular connectivity indices superscript 0x, superscript 1x, superscript 2x, superscript 3xp and superscript 3xc) were employed in the correlation of the velocity of ultrasonic sound in a variety of alkane and alcohol species. Using linear regression analyses and published sound velocity data, a number of excellent correlations were obtained for both alkanes and alcohols. Equations are developed which permit the prediction of sound velocity in these species to within 2% in most cases.