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. 2021 Jul 3;26(13):4078. doi: 10.3390/molecules26134078

Table 6.

Comparative analysis of accuracy of model accounting for heat capacity change upon melting. The mean values were computed in temperature range from T = 273.15 K to melting point. The relative difference is expressed as the ratio (X(i)X(1))/X(1)⋅100%, where superscript denotes model of ∆Cp and X stands for one of the properties listed in the first column.

Property Relative Difference Mean Value
2 ÷ 1 3 ÷ 1 4 ÷ 1 1 2 3 4
∆Gfus [kJ/mol] 4.1% −9.3% 6.6% 8.20 8.53 7.44 8.74
%H [%] −1.1% 1.2% −1.4% 58.6% 58.0% 59.3% 57.8%
xid −12.6% 36.1% −19.6% 0.036 0.032 0.050 0.029
ln(γ)[water] −2.2% 5.1% −3.6% 6.02 5.88 6.32 5.80
ln(γ)[methanol] −21.3% 49.4% −34.8% 0.62 0.49 0.93 0.41
ln(γ)[DMSO] −188.2% 435.4% −306.5% 0.07 −0.06 0.38 −0.15
ln(γ)[DMF] 19.0% −43.9% 30.9% −0.70 −0.83 −0.39 −0.92
ln(γ)[dioxane] −9.6% 22.2% −15.6% 1.39 1.25 1.69 1.17
ln(γ)[acetonitrile] −11.8% 27.2% −19.2% 1.13 1.00 1.44 0.91