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Unified Physical Property Estimation Relationships, UPPER

The knowledge of physicochemical properties of organic compounds becomes increasingly important. In this study, we developed UPPER (Unified Physical 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 etc. 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, environmentally and pharmaceutically relevant physicochemical properties of organic compounds. It also can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.

Identiferoai:union.ndltd.org:arizona.edu/oai:arizona.openrepository.com:10150/311104
Date January 2013
CreatorsLian, Bo
ContributorsYalkowsky, Samuel H., Yalkowsky, Samuel H., Mayersohn, Michael, Myrdal, Paul B., French, Edward D., Price, Theodore J.
PublisherThe University of Arizona.
Source SetsUniversity of Arizona
Languageen_US
Detected LanguageEnglish
Typetext, Electronic Dissertation
RightsCopyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.

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