Octanol–Water Partition Coefficient Measurement by a Simple (1)H NMR Method

[Image: see text] 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 (1)H NMR spectroscopy using a benchtop low-field NMR instru...

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Detalles Bibliográficos
Autores principales: Cumming, Hemi, Rücker, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644330/
https://www.ncbi.nlm.nih.gov/pubmed/31457869
http://dx.doi.org/10.1021/acsomega.7b01102
Descripción
Sumario:[Image: see text] 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 (1)H 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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