Solubilities and Partitioning 2. Relationships between Aqueous Solubilities, Partition Coefficients, and Molecular Surface Areas of Rigid Aromatic Hydrocarbons

Samuel H. Yalkowsky; Shri C. Valvani

doi:10.1021/je60081a021

Solubilities and Partitioning 2. Relationships between Aqueous Solubilities, Partition Coefficients, and Molecular Surface Areas of Rigid Aromatic Hydrocarbons

Samuel H. Yalkowsky
, Shri C. Valvani

Research output: Contribution to journal › Article › peer-review

167 Scopus citations

Abstract

The aqueous solubilities of 31 polycyclic aromatic hydrocarbons and indan can be accurately estimated from melting point and either molecular surface area or f values. (The latter being an approximation of the octanol-water partition coefficient based upon group contribution values.) In both cases, the coefficient of the melting point term is close to 0.01 and the correlation coefficient exceeds 0.987.

Original language	English (US)
Pages (from-to)	127-129
Number of pages	3
Journal	Journal of Chemical and Engineering Data
Volume	24
Issue number	2
DOIs	https://doi.org/10.1021/je60081a021
State	Published - Feb 1 1979
Externally published	Yes

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering

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10.1021/je60081a021

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title = "Solubilities and Partitioning 2. Relationships between Aqueous Solubilities, Partition Coefficients, and Molecular Surface Areas of Rigid Aromatic Hydrocarbons",

abstract = "The aqueous solubilities of 31 polycyclic aromatic hydrocarbons and indan can be accurately estimated from melting point and either molecular surface area or f values. (The latter being an approximation of the octanol-water partition coefficient based upon group contribution values.) In both cases, the coefficient of the melting point term is close to 0.01 and the correlation coefficient exceeds 0.987.",

author = "Yalkowsky, \{Samuel H.\} and Valvani, \{Shri C.\}",

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PY - 1979/2/1

Y1 - 1979/2/1

N2 - The aqueous solubilities of 31 polycyclic aromatic hydrocarbons and indan can be accurately estimated from melting point and either molecular surface area or f values. (The latter being an approximation of the octanol-water partition coefficient based upon group contribution values.) In both cases, the coefficient of the melting point term is close to 0.01 and the correlation coefficient exceeds 0.987.

AB - The aqueous solubilities of 31 polycyclic aromatic hydrocarbons and indan can be accurately estimated from melting point and either molecular surface area or f values. (The latter being an approximation of the octanol-water partition coefficient based upon group contribution values.) In both cases, the coefficient of the melting point term is close to 0.01 and the correlation coefficient exceeds 0.987.

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DO - 10.1021/je60081a021

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Solubilities and Partitioning 2. Relationships between Aqueous Solubilities, Partition Coefficients, and Molecular Surface Areas of Rigid Aromatic Hydrocarbons

Abstract

ASJC Scopus subject areas

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