title: Unified physicochemical property estimation relationships (UPPER).
abstract: The knowledge of physicochemical properties of organic compounds becomes increasingly important in pharmaceutical sciences, chemical engineering, and other fields. In this study, we developed UPPER (Unified Physicochemical Property Estimation Relationships), a comprehensive model for the estimation of 20 physicochemical properties of organic compounds. UPPER is a system of thermodynamically sound relationships that relate the various phase-transition properties to one another, which includes transition heats, transition entropies, transition temperatures, molar volume, vapor pressure, solubilities and partition coefficients in different solvents, and so on. UPPER integrates group contributions with the molecular geometric factors that affect transition entropies. All of the predictions are directly based on molecular structure. As a result, the proposed model provides a simple and accurate prediction of the properties studied. UPPER is designed to predict industrially, pharmaceutically, and environmentally relevant physicochemical properties. It can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.
authors.affiliation: College of Pharmacy, The University of Arizona, Tucson, Arizona 85721. Electronic address: lian@pharmacy.arizona.edu.
authors.forename: Bo
authors.initials: B
authors.lastname: Lian
authors.affiliation: College of Pharmacy, The University of Arizona, Tucson, Arizona 85721.
authors.forename: Samuel H
authors.initials: SH
authors.lastname: Yalkowsky
mesh_terms: D055598:Chemical Phenomena; D009930:Organic Chemicals / Q000737:chemistry*; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D044366:Transition Temperature
chemical_list: D009930:Organic Chemicals; D012997:Solvents
keywords: QSPR; drug-like properties; log P; molecular modeling; multivariate analysis; physicochemical properties; solubility; thermodynamics