Octanol-Water Partition Coefficient Measurement by a Simple 1H NMR Method

Hemi Cumming; Christoph Rücker

doi:10.1021/acsomega.7b01102

Octanol-Water Partition Coefficient Measurement by a Simple ¹H NMR Method

Hemi Cumming
, Christoph Rücker^*

^*Corresponding author for this work

Victoria University of Wellington

Research output: Journal contributions › Journal articles › Research › peer-review

154 Citations (Scopus)

Abstract

We describe a simple miniature shake-flask method to measure the octanol-water partition coefficient of an organic compound. Partition between water and octanol is performed in an NMR tube; the aqueous phase is analyzed by ¹H NMR spectroscopy using a benchtop low-field NMR instrument. Neither pre-equilibration of solvents nor isolation of the two phases is required. The procedure is fast and easy enough to be used in a students' laboratory. Scope and limitations as well as possible sources of error are discussed in detail.

Original language	English
Journal	ACS Omega
Volume	2
Issue number	9
Pages (from-to)	6244-6249
Number of pages	6
ISSN	2470-1343
DOIs	https://doi.org/10.1021/acsomega.7b01102
Publication status	Published - 30.09.2017

Research areas and keywords

Chemistry

ASJC Scopus Subject Areas

Chemistry(all)
Chemical Engineering(all)

Access to Document

10.1021/acsomega.7b01102Licence: Other

Cite this

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AB - We describe a simple miniature shake-flask method to measure the octanol-water partition coefficient of an organic compound. Partition between water and octanol is performed in an NMR tube; the aqueous phase is analyzed by 1H NMR spectroscopy using a benchtop low-field NMR instrument. Neither pre-equilibration of solvents nor isolation of the two phases is required. The procedure is fast and easy enough to be used in a students' laboratory. Scope and limitations as well as possible sources of error are discussed in detail.

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