Professor of Pharmaceutics University of Arizona, College of Pharmacy Tucson, Arizona
UPPER is a comprehensive model for the estimation of 16 bio-relevant physicochemical properties of organic compounds, including Heats of boiling and melting, entropies of boiling and melting, melting point, boiling point, molar volume, vapor pressure, solubilities in water and in octanol, and octanol-water, air-water, and air-octanol partition coefficients. The key to the success of UPPER is its use of the calculation of melting point from the enthalpy and entropy of fusion. Both are dependent on chemical structure, but in different ways. UPPER utilizes group contribution values to calculate enthalpic properties and geometric parameters to calculate entropic properties. It is based on a system of sound thermodynamic relationships that relate these properties to one another. Because UPPER doesn’t use a melting point training set for the calculation of melting points, it can serve as a guide for the design of compounds with optimal physical properties
Learning Objectives:
understand the role of chemical structure and formulation requirements
