TOPOLOGICAL INDICES DERIVED FROM THE G(a,b,c) MATRIX, USEFUL AS PHYSICOCHEMICAL PROPERTY INDICES
Mala vas 12, SI-1000 Ljubljana, Slovenia
From the G(a,b,c) matrix at least 20 groups of topological indices can be derived. Each of these groups contains an infinite number of possible indices. Some of these indices correlate by abs(r)max > 0.99, and a number of them by abs(r)max > 0.9 with particular tested 29 resp. 31 physicochemical properties of alkanes. Therefore, their use in QSPR/QSAR models is recommended. The indices of these groups are not useful to predict the physicochemical properties: dc, Zc, A, Cohesive Energy Density, and Solubility Parameter.
Key words: alkane, index, matrix, QSAR, QSPR, topological