Octane isomeric molecules have been ordered by using the graph spectrum of the vertex adjacency matrix and a Fortran-77 program. The program not only orders the isomeric molecules into various subgroups, but also generates topological descriptors, which primarily depict the branching and linear characters of the molecule. These descriptors are correlated with different physical properties, like standard entropy (So 298), standard entropy of formation (ΔSo 298), heat of vaporization (Hv), octane number (MON), and A coefficient of Antoine equation. Good correlations of the descriptors with the above properties have been obtained.
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