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J Pharm Sci

Title:		UPPER III: unified physical property estimation relationships. Application to non-hydrogen bonding aromatic compounds
Author(s):		Jain N; Yalkowsky SH;
Address:		"Department of Pharmaceutical Sciences, College of Pharmacy, 1703 E. Mabel Street, The University of Arizona, Tucson, Arizona 85721, USA"
Journal Title:		J Pharm Sci
Year:		1999
Volume:		88
Issue:		9
Page Number:		852 - 860
DOI:		10.1021/js990117p
ISSN/ISBN:		0022-3549 (Print) 0022-3549 (Linking)
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"
Keywords:		"Algorithms Chemistry, Physical/*standards Crystallization Hydrocarbons, Aromatic/*chemistry Octanols/chemistry Structure-Activity Relationship Thermodynamics Volatilization Water/chemistry;"
Notes:		"MedlineJain, N Yalkowsky, S H eng 1999/09/10 J Pharm Sci. 1999 Sep; 88(9):852-60. doi: 10.1021/js990117p"