A scheme is presented to evaluate twenty-one molecular properties using known theoretical and semi-empirical equations with geometric descriptors and group contribution values. The geometric descriptors and group contribution values which are derived strictly from molecular structure will be described along with the various physical property calculations. This will allow all twenty-one properties to be estimated from only the structure of the compound.
ASJC Scopus subject areas
- Environmental Engineering
- Environmental Chemistry
- Health, Toxicology and Mutagenesis