UPPER III: unified physical property estimation relationships. Application to non-hydrogen bonding aromatic compounds.
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.
Jain
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Department of Pharmaceutical Sciences, College of Pharmacy, 1703 E. Mabel Street, The University of Arizona, Tucson, Arizona 85721, USA.
Yalkowsky
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D000465:Algorithms; D002627:Chemistry, Physical / Q000592:standards*; D003460:Crystallization; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D000442:Octanols / Q000737:chemistry; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014835:Volatilization; D014867:Water / Q000737:chemistry
D006841:Hydrocarbons, Aromatic; D000442:Octanols; D014867:Water