Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm of QSAR/QSPR theory. Flexible topological molecular indices are chosen as independent variables in the fitting equations. The comparison with results derived from quantum mechanical calculations shows that the present approach gives better predictions. Some possible future extensions are pointed out.
- Acyclic and aromatic hydrocarbon molecules
- Flexible molecular descriptors
- Optimized correlation weights of linear graph invariants
- QSAR/QSPR theory
ASJC Scopus subject areas
- Chemical Engineering(all)
- Applied Microbiology and Biotechnology