Several standard topological indices based upon two different distance matrix definitions are employed to analyze their use to predict normal boiling points of a representative set of aromatic hydrocarbons. The two different manners to apply regression analysis in QSPR are: to consider comprehensive correlations including a very large number of structures, inserting those with quite diverse structural and chemical features; and to take into account only smaller groups of structurally related compounds. The detour matrix D represents a convenient topological device to be employed in the QSAR/QSPR analysis and it constitutes a valuable molecular descriptors which verily adds to the known set of topological matrices.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Applied Microbiology and Biotechnology