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

被引：128

作者：

Cumming, Hemi ^{[1
,3
]}

Ruecker, Christoph ^{[2
]}

机构：

[1] Victoria Univ Wellington, Sch Chem & Phys Sci, POB 600, Wellington 6140, New Zealand

[2] Leuphana Univ Luneburg, Inst Sustainable & Environm Chem, Univ Allee 1, D-21335 Luneburg, Germany

[3] Plant & Food Res, 293-297 Akersten St, Nelson 7010, New Zealand

来源：

ACS OMEGA | 2017年 / 2卷 / 09期

关键词：

SOLUBILITY;

D O I：

10.1021/acsomega.7b01102

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 H-1 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.

引用

页码：6244 / 6249

页数：6

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