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Deuterated and Other NMR Solvents

Compound
(Formula, Mol. Wt.)		 d20 m.p.a b.p.a delta H
(mult, JHD)		 water
peak		 delta C
(mult, JCD(CF))		 Susc. -Chi*10e6 Dielectr.
const.
Acetic Acid-d4
(C2D4O2, 64.078)		 1.049 16.7 117.9 11.53(1)
2.03(5, 2.0)		 11.53 178.4(br)
20.0(7, 20)		 0.551(32°) 6.1
Acetone-d6
(C3D6O, 64.117)		 0.790 -94.7 56.3 2.04(5, 2.2) 2.84, 2.81 (HOD) 206.0(13, 0.9)
29.8(7, 20)		 0.460 20.7
Acetonitrile-d3
(C2D3N, 44.071)		 0.777 -44 81.6 1.93(5, 2.5) 2.12 118.2(br)
1.3(7, 21)		 0.534 37.5
Benzene-d6
(C6D6, 84.152)		 0.879 5.5 80.1 7.15(br) 0.4 128.0(3, 24) 0.699 2.3
Carbondisulfide
(CS2, 76.1)		 1.270 -111.6 46.2 -   192.8 0.532 2.6
Chloroform-d
(CDCl3, 120.384)		 1.480 -63.5 61.1 7.24(1) 1.55 77.0(3, 32) 0.740 4.8
Cyclohexane-d12
(C6D12, 96.236)		 0.774 6.6 80.7 1.38(br) 0.80 (HDO) 26.4(5, 19) 0.627 2.0
Deuterium Oxide
(D2O, 20.028)		 1.11 3.8 101.4 4.72   - 0.719 78.5
1,2-Dichloroethane-d4
(C2D4Cl2, 102.985)		 1.25 -40 84 3.72(br)   43.6(5, 23.5)   10.4
Diethylether-d10
(C4D10O, 84.185)		 0.82 -116 35 3.34(m)
1.07(m)		   65.3(5, 21)
14.5(7, 19)		   4.3
Bis(2-methoxyethyl) ether,
Diglyme-d14
(C6D14O3, 148.263)		 0.95 -68 162 3.49(br)
3.40(br)
3.22(5, 1.5)		   70.7(5, 21)
70.0(5, 21)
57.7(7, 21)		    
Dimethylether-d6
(C2D6O, 52.105)		 gas -138 -24.9 3.24        
Dimethylformamide-d7,
DMF
(C3D7NO, 80.138)		 1.04 -61 153 8.01(br)
2.91(5, 2)
2.74(5, 2)		 3.45 162.7(3, 30)
35.2(7, 21)
30.1(7, 21)		   36.7
Dimethyl-d6 Sulphoxide,
DMSO
(C2D6SO, 84.170)		 1.18 18 189 2.49(5, 1.7) 3.30 39.5(7, 21)   46.7
p-Dioxane-d4
(C4D8O2, 96.156)		 1.13 12 101 3.53(m) 2.4 (HDO) 66.5(5, 22) 0.606(32°) 2.2
Ethyl Alcohol-d6
(C2D6O, 52.106)		 0.91 <-130 79 5.19(1)
3.55(br)
1.11(m)		 5.19 56.8(5, 22)
17.2(7, 19)		 0.575 24.5
1,2-Dimethoxyethane-d10,
Glyme
(C4D10O2, 100.184)		 0.86 -58 83 3.40(m)
3.22(5, 1.6)		   71.7(5, 21)
57.8(7, 21)		    
Hexafluoroacetone sesquihydrate
(C3D3F6O2.5, 196.063)		 1.71 -129 -28 5.26(1)   122.5(4, 287)
92.9(7, 34.5)		    
Hexamethyl phosphoric acid triamide,
HMPT-d18
(C6D18N3PO, 197.314)		 1.14 7 106 2.52(2x5, 2(9.5))   35.8(7, 21)   30.0
Methyl Alcohol-d4
(CD4O, 36.067)		 0.89 -98 65 4.78(1)
3.30(5, 1.7)		 4.85 49.0(7, 21.5) 0.530 32.7
Methylene Chloride-d2
(CD2Cl2, 86.945)		 1.35 -95 40 5.32(3, 1) 1.52 53.8(5, 27) 0.733 8.9
Nitrobenzene-d5
(C6D5NO2, 128.143)		 1.25 6 211 8.11(br)
7.67(br)
7.50(br)		 2.42 148.6(1)
134.8(3, 24.5(p))
129.5(3, 25)
123.5(3, 26)		    
Nitromethane-d3
(CD3NO2, 64.059)		 1.20 -29 101 4.33(5, 2) 2.20 62.8(7, 22) 0.391(25°) 35.9
iso Propyl Alcohol-d6
(C3D8O, 68.146)		 0.90 -86 83 5.12(1)
3.89(br)
1.10(br)		   62.9(3, 21.5)
24.2(7, 19)		    
Pyridine-d5
(C5D5N, 84.133)		 1.05 -42 116 8.71(br)
7.55(br)
7.19(br)		 4.95 149.9(3, 21.5)
135.5(3, 24.5)
123.5(3, 25)		 0.611 12.4
Tetrahydrofuran-d4,
THF
(C4D8O, 80.157)		 0.99 -109 66 3.58(br)
1.73(br)		 2.45 67.4(5, 22)
25.3(br, 20.5)		   7.6
Toluene-d8
(C7D8, 100.191)		 0.94 -95 111 7.09(m)
7.00(br)
6.98(m)
2.09(5, 2.3)		 0.5 137.5(1)
128.9(3, 23)
128.0(3, 24)
125.2(3, 24(p))
20.4(7, 19)		 0.618 2.4
Trifluoroacetic Acid-d
(C2DF3O2, 115.030)		 1.50 -15 72 11.50(1) 11.50 164.2(4, 44)
116.6(4, 283)		    
2,2,2-Trifluoroethyl Alcohol-d3
(C2F3D3O, 103.059)		 1.45 -44 75 5.02(1)
3.88(4x3, 2(9)		 5.02 126.3(4, 277)
61.5(4x5, 22, 36)		    

a)Melting and boiling points (in C) are those of the corresponding protonated compound (except for D2O) and are intended only to indicate the useful liquid range of the materials.

A useful online molecular mass calculator at the BioMagResBank.

Data sources:

  1. Numare Spectralab Inc.
  2. Bruker Almanac 2006
  3. Cambridge Isotope Laboratories

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