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Updated: Feb 20, 2026

Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units
Published on: September 18, 2016
Estimating the Physicochemical Properties of Polysubstituted Aromatic Compounds Using UPPER
Doaa Alantary1, Samuel H Yalkowsky1
1College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, Arizona 85721.
Abstract:
The UPPER model (Unified Physicochemical Property Estimation Relationships) has been used to predict 9 essential physicochemical properties of pure compounds. It was developed almost 25 years ago and has been validated by the Yalkowsky group for almost 2000 aliphatic, aromatic, and polyhalogenated hydrocarbons. UPPER is based on a group of additive and nonadditive descriptors along with a series of well-accepted thermodynamic relationships. In this model, the 2-dimensional chemical structure is the only input needed. This work extends the applicability of UPPER to hydrogen bonding and non-hydrogen bonding aromatic compounds with several functional groups such as alcohol, aldehyde, ketone, carboxylic acid, carbonate, carbamate, amine, amide, nitrile as well as aceto, and nitro compounds. The total data set includes almost 3000 compounds. Aside from the enthalpies and entropies of melting and boiling, no training set is used for the calculation of the properties. The results show that UPPER enables a reasonable estimation of all the considered properties.
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