NMR Temperature measurements

To use this calculation fill out the proton frequency and the frequency difference between two selected peaks depending from the thermometer (details see below) and calculate the temperature according to the thermometer used.

Proton frequency =     MHz

Frequency difference =   Hz

Temperature:     K

Thermometer substance: neat methanol Temperature range: between 178 and 330K Peaks used: -CH3 and -OH Equation: T [K] = 409.0 - 36.54 Dd - 21.85 (Dd)2 Literature: C. Amman, P. Meier and A. E. Merbach, J. Magn. Reson. 1982, 46, 319-321.
Thermometer substance: neat ethylene glycol Temperature range: between 273 and 416K Peaks used: -CH2- and -OH Equation: T [K] = 466.5 - 102.00 Dd Literature: C. Amman, P. Meier and A. E. Merbach, J. Magn. Reson. 1982, 46, 319-321.
Thermometer substance: neat ethylene glycol Temperature range: between 308 and 438K Peaks used: -CH2- and -OH Equation: T [K] = 465.9 - 102.24 Dd Literature: M. L. Kaplan, F. A. Bovey, and H. N. Cheng, Anal. Chem. 1975, 47, 1703
Thermometer substance: 50/50 vol% mixture of CCl4 and (CD3)2CO Temperature range: between 190 and 360K Peaks used: CD3-CO-CD3 and CCl4 Equation: T [K] = 5802.3 - 50.73 Dd Hints: Use high digital resolution; really fill out proton frequency Literature: J. J. Led, S. B. Petersen, J. Magn. Reson. 1978, 32, 1 - 17.

Tris(trimethylsilyl)methane as an internal 13C chemical shift thermometer including a nice literature overview: W. H. Sikorski, A. W. Sanders, H. J. reich, Magn. Reson. Chem.. 1998, 36, S118- S124.