Novel molecular descriptor for structure—property studies
Abstract
We report on a novel molecular descriptor for the study of structure—property relationships which appears to complement existing molecular descriptors. The descriptor is derived from a matrix associated with molecular graph, the entries of which are related to the Wiener number. Use of the novel descriptor is illustrated in a correlation with the molecular surface areas in heptane isomers.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- August 1993
- DOI:
- 10.1016/0009-2614(93)87094-J
- Bibcode:
- 1993CPL...211..478R