UPPER III: unified physical property estimation relationships. Application to non-hydrogen bonding aromatic compounds
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Updated: Oct 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
1Department of Pharmaceutical Sciences, College of Pharmacy, 1703 E. Mabel Street, The University of Arizona, Tucson, Arizona 85721, USA.
Abstract:
The UPPER scheme uses four additive and two nonadditive parameters and several well-known equations to calculate 21 physical properties of organic compounds strictly from molecular structure. The scheme allows reasonable estimations of melting and boiling points, aqueous and octanol solubilities, air-octanol, air-water, and octanol-water partition coefficients, vapor pressure, and other properties. In this report non-hydrogen bonding aromatic compounds are used to evaluate a portion of the UPPER scheme.
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