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. Author manuscript; available in PMC: 2012 Dec 1.
Published in final edited form as: J Comput Chem. 2011 Sep 22;32(16):3505–3519. doi: 10.1002/jcc.21939

Table 1.

List of the experimental and calculated diffusion coefficients (10−9m2s−1)

No Solute* Solvent Temp (°C)
(expt)		 D
(expt)		 Temp (K)
(MD)		 D
(calc)		 R2 Ref
1 water water 25 2.299 298.13 2.984±0.005 1.000±0.000 46
462 NMA NMA 25 0.322 298.14 0.143±0.002 0.977±0.002 55
3 methanol methanol 25 2.420 298.14 1.155±0.006 0.995±0.000 40
4 benzene benzene 25 2.180 298.21 0.721±0.012 0.981±0.004 19
5 cyclohexane cyclohexane 25 1.424 298.24 0.289±0.002 0.992±0.001 46
6 acetic acid acetic acid - - 298.05 0.283±0.002 0.958±0.004
7 aceton aceton - - 298.13 1.321±0.005 0.996±0.000
8 acetonitrile acetonitrile - - 298.10 1.772±0.007 0.996±0.001
9 aniline aniline - - 298.15 0.122±0.007 0.689±0.057
10 CHCl3 CHCl3 25 2.300 298.13 0.732±0.001 0.999±0.000 41
11 CCl4 CCl4 25 1.400 298.30 0.438±0.004 0.995±0.001 42
12 diethylamine diethylamine - - 298.15 0.843±0.001 0.994±0.001
13 diethylether diethylether - - 298.20 1.272±0.003 0.998±0.000
14 DMSO DMSO 25 0.730 298.21 0.358±0.003 0.993±0.000 46
15 ethanol ethanol 25 1.100 298.17 0.413±0.004 0.990±0.001 89
16 phenol phenol - - 298.14 0.162±0.004 0.924±0.012
17 pyridine pyridine - - 298.06 0.548±0.005 0.983±0.001
18 acetic acid aceton 25 3.310 298.12 0.779±0.038 0.943±0.009 39
19 water aceton 25 4.560 298.09 1.224±0.028 0.971±0.004 39
20 aniline benzene 25 1.960 298.16 0.648±0.020 0.952±0.004 39
21 ethanol benzene 25 3.020 298.15 0.805±0.024 0.936±0.010 39
22 diethylether CHCl3 25 2.150 298.13 0.910±0.023 0.986±0.003 39
23 CHCl3 CCl4 25 1.660 298.12 0.553±0.016 0.987±0.003 39
24 benzene cyclohexane 25 1.410 298.13 0.514±0.011 0.982±0.003 39
25 pyridine ethanol 25 1.100 298.13 0.373±0.015 0.970±0.007 39
26 water ethanol 25 1.240 298.13 0.530±0.018 0.955±0.013 39
27 acetic acid water 25 1.290 298.11 0.963±0.032 0.962±0.009 39
28 acetonitrile water 15 1.260 288.13 1.333±0.045 0.945±0.012 39
29 cyclohexane water 20 0.840 293.13 0.903±0.031 0.977±0.007 39
30 diethylamine water 20 0.970 293.13 0.913±0.034 0.992±0.002 39
31 phenol water 20 0.890 293.15 1.054±0.049 0.984±0.004 39
32 1BWI water 25 0.112 298.16 0.033±0.001 0.994±0.001 63
33 1EX3 water 25 0.095 298.15 0.024±0.000 0.994±0.001 63
34 1HRC water 25 0.130 298.15 0.040±0.001 0.996±0.001 63
35 1OVA water 25 0.078 298.16 0.017±0.000 0.981±0.003 63
*

NMA – N-methyl aceticamide; CHCl3 – trichloromethane; CCl4 – tetrachloromethane; DMSO – dimethyl sulfoxide