Open AccessOctanol–Water Partition Coefficient Measurement by a Simple 1H NMR Method
Author(s) -
Hemi Cumming,
Christoph Rücker
Publication year - 2017
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.7b01102
Subject(s) - partition coefficient , simple (philosophy) , chemistry , partition (number theory) , analytical chemistry (journal) , mathematics , chromatography , combinatorics , philosophy , epistemology
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.