Partition coefficients and surface areas of some alkylbenzenes

Samuel H Yalkowsky, S. C. Valvani

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

The experimentally measured log P values (logarithms of partition coefficients) of a number of alkylbenzenes are shown to be quantitatively related to the hydrocarbon surface area HSA of the molecule by π = 0.0275 × HSA - 0.863 (correlation coefficient = 0.996, standard deviation = 0.071). The use of surface area as a correlating parameter eliminates the need for correction factors to account for branching, cyclization, ring fusion, and "backfolding". Furthermore, surface area calculations provide a conceptual basis for understanding how conformation can effect partitioning.

Original languageEnglish (US)
Pages (from-to)727-728
Number of pages2
JournalJournal of Medicinal Chemistry
Volume19
Issue number5
StatePublished - 1976
Externally publishedYes

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Cyclization
Hydrocarbons
Conformations
Fusion reactions
Molecules

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

Partition coefficients and surface areas of some alkylbenzenes. / Yalkowsky, Samuel H; Valvani, S. C.

In: Journal of Medicinal Chemistry, Vol. 19, No. 5, 1976, p. 727-728.

Research output: Contribution to journalArticle

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