Cil Nmr Solvent Data Chart
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1
2CIL NMR Solvent
Data Chart
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H
Carbon-13
1
H Chemical Shift
1
Chemical Shift
JHD
Chemical Shift
JCD
Density
Melting point
Boiling point
Molecular
Solvent
Dielectric
of HOD
(ppm from TMS)
(Hz)
(ppm from TMS)
(Hz)
at 20°C
(°C)
(°C)
Weight
Constant
(ppm from TMS)
(multiplicity)
(multiplicity)
11.65 (1)
178.99 (1)
11.5
1.12
16.7
118
6.1
64.08
Acetic Acid-d
4
2.04 (5)
2.2
20.0 (7)
20
206.68 (1)
0.9
2.8
0.87
-94
56.5
20.7
64.12
Acetone-d
6
2.05 (5)
2.2
29.92 (7)
19.4
118.69 (1)
2.1
0.84
-45
81.6
37.5
44.07
Acetonitrile-d
3
1.94 (5)
2.5
1.39 (7)
21
Benzene-d
7.16 (1)
128.39 (3)
24.3
0.4
0.95
5.5
80.1
2.3
84.15
6
Chloroform-d
7.24 (1)
77.23 (3)
32.0
1.5
1.50
-63.5
61-62
4.8
120.38
Cyclohexane-d
1.38 (1)
26.43 (5)
19
0.8
0.89
6.47
80.7
2.0
96.24
12
4.80 (DSS)
NA
NA
4.8
1.11
3.81
101.42
78.5
20.03
Deuterium
Oxide
4.81 (TSP)
8.03 (1)
163.15 (3)
29.4
3.5
1.03
-61
153
36.7
80.14
N, N-Dimethyl
2.92 (5)
1.9
34.89 (7)
21.0
-formamide-d
7
2.75 (5)
1.9
29.76 (7)
21.1
Dimethyl Sulfoxide-d
2.50 (5)
1.9
39.51 (7)
21.0
3.3
1.19
18.45
189
46.7
84.17
6
1,4-Dioxane-d
3.53 (m)
66.66 (5)
21.9
2.4
1.13
11.8
101.1
2.2
96.16
8
5.19 (1)
5.3
0.89
-114.1
78.5
24.5
52.11
Ethanol-d
3.56 (1)
56.96 (5)
22
6
1.11 (m)
17.31 (7)
19
4.78 (1)
4.9
0.89
-97.8
64.7
32.7
36.07
Methanol-d
4
3.31 (5)
1.7
49.15 (7)
21.4
Methylene Chloride-d
5.32 (3)
1.1
54.00 (5)
27.2
1.5
1.35
-95
39.75
8.9
86.95
2
8.74 (1)
150.35 (3)
27.5
5
1.05
-42
115- 1 16
12.4
84.13
Pyridine-d
7.58 (1)
135.91 (3)
24.5
5
7.22 (1)
123.87 (3)
25
6.0
73.78 (3)
1.62
-44
147
8.20
169.86
1,1,2,2-Tetrachloroethane-d
2
3.58 (1)
67.57 (5)
22.2
2.4-2.5
0.99
-108.5
66
7.6
80.16
Tetrahydrofuran-d
8
1.73 (1)
25.37 (5)
20.2
137.86 (1)
0.4
0.94
-95
110.6
2.4
100.19
7.09 (m)
129.24 (3)
23
Toluene-d
7.00 (1)
128.33 (3)
24
8
6.98 (5)
125.49 (3)
24
2.09 (5)
2.3
20.4 (7)
19
11.50 (1)
164.2 (4)
11.5
1.41
-15.4
72.4
115.03
Trifluoroacetic Acid-d
116.6 (4)
5.02 (1)
126.3 (4)
5
1.41
-43.3
75
103.06
Trifluoroethanol-d
3
3.88 (4x3)
2(9)
61.5 (4x5)
22
S Budavari, M.J. O’Neil, A. Smith, P.E. Heckelman, The Merck Index , an Encyclopedia of Chemicals, Drugs, and Biologicals - Eleventh Edition, Merck Co., Inc. Rahway, NJ, 1989.
The
H spectra of the residual protons and
C spectra were obtained on a Varian Gemini 200
1
13
spectrometer at 295°K. The NMR solvents used to acquire these spectra contain a maximum of
Cambridge Isotope Laboratories, Inc.
0.05% and 1.0% TMS (v/v) respectively. Since deuterium has a spin of 1, triplets arising from
coupling to deuterium have the intensity ratio of 1:1:1. ‘m’ denotes a broad peak with some fine
structures. It should be noted that chemical shifts can be dependent on solvent, concentration and
Frontage Road, Andover, MA
-
temperature.
( .
)
:
.
.
:
.
.
Approximate values only, may vary with pH, concentration and temperature.
:
:
.
.
Melting and boiling points are those of the corresponding unlabeled compound (except for
D
O). These temperature limits can be used as a guide to determine the useful liquid range of the
: ( .
)
2
solvents. Information gathered from the Merck Index – Eleventh Edition.
: (
)
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