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

Hemi Cumming and Christoph Ru¨cker, ACS Omega, (2017) DOI: 10.1021/acsomega.7b01102

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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