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I’m just going to leave this here, for the next time I (or anyone else) want to determine the in-tube concentration of an NMR sample.[1,2]

Solvent [Residual] in mM
Acetic Acid-d4 27.1
Acetone-d6 2.30
Acetonitrile-d3 13.1
Benzene-d6 9.52
Chloroform-d 25.1
Dimethylsulfoxide-d6 2.38
Methanol-d4 12.7
Pyridine-d4 14.8
Tetrahydrofuran-d8 7.78
Toluene-d8 5.94
Water-d2 145

 

 

Values are derived from this formula:

1000*(1-X)*d/(MW*Y)

x = the posted deuterium purity (ie. “99.8%” CDCl3)
y= number of hydrogen/deterium atoms per molecule.
d = density of the deutero solvent.
MW for residual solvent (ex. CHD3O for methanol)

Here’s the spreadsheet.


[1] Low concentration samples can be calculated by using the 13C satellite bands, which are 1/200 the concentration of the standard residual peak.

[2] For water, rinse the NMR tube, vial, etc. with D2O prior to dissolving your sample.

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