Application of molecular topology to liquid viscosity prediction for a group of organic compounds

Citation
R. Garcia-domenech et al., Application of molecular topology to liquid viscosity prediction for a group of organic compounds, J CHIM PHYS, 96(7), 1999, pp. 1172-1185
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Volume
96
Issue
7
Year of publication
1999
Pages
1172 - 1185
Database
ISI
SICI code
Abstract
Molecular Topology has been applied to search for a mathematical model able to predict liquid viscosity values for an extensive group of organic compo unds with C, H, O, N, S and halogenous atoms. The topological descriptors w e have used are the connectivity indices from Kier et Hall -up to fourth or der-, and the electrotopological indices. Quality of regression equation fi nally selected has been evaluated by a crossvalidation study.. Viscosity of ail compounds excepted 1,1,2-trichlorotrifluoro etane is correctly predict ed by the model proposed.