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- Jan 23, 2019 -

These cycles have been used for attempts at first principles predictions (solving using the fundamental physical equations) using physically motivated solvent models, to create parametric equations and QSPR models and combinations of the two. The use of these cycles enables the calculation of the solvation free energy indirectly via either gas (in the sublimation cycle) or a melt (fusion cycle). This is helpful as calculating the free energy of solvation directly is extremely difficult. The free energy of solvation can be converted to a solubility value using various formulae, the most general case being shown below, where the numerator is the free energy of solvation, R is the gas constant and T is the temperature in kelvins.


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