UPPER III: Unified physical property estimation relationships. Application to non-hydrogen bonding aromatic compounds

Neera Jain, Samuel H Yalkowsky

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)852-860
Number of pages9
JournalJournal of Pharmaceutical Sciences
Volume88
Issue number9
DOIs
StatePublished - Sep 1999

Fingerprint

Octanols
Aromatic compounds
Physical properties
Air
Vapor Pressure
Water
Boiling point
Molecular Structure
Vapor pressure
Organic compounds
Solubility
Molecular structure
Freezing
Melting point

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Chemistry(all)
  • Molecular Medicine
  • Pharmacology
  • Pharmaceutical Science

Cite this

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