Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants.
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.
Duchowicz
Pablo
P
CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Argentina.
Castro
Eduardo A
EA
Toropov
Andrey A
AA