Predictive quantitative structure - property relationships (QSPR) have been established for normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using optimal descriptors calculated with simplified molecular input line entry system (SMILES). The probabilistic criteria for a rational definition of the domain of applicability of these models are discussed.
- Applicability domain
- Normal boiling point
- Octanol/water partition coefficient
ASJC Scopus subject areas
- Materials Chemistry