RSC Advances · 2018 · 62 citations · 32 references
Natural SciencesBiochemistryChemistryComputational ChemistryProtein BiochemistryAmino Acid ChemistryAmino Acid PropertiesDrug SolubilityMelting Behavior AnalysisMolecular Property PredictionSolution ChemistryAmino Acid SolubilityAmino AcidsMeltingProtein SolubilitySolubilitySolubility ModelingSolubility Prediction Models
= (569 ± 7) K for glycine. These melting properties were used in the modeling framework PC-SAFT to predict amino-acid solubility in water. The pure-component PC-SAFT parameters and one binary parameter were taken from literature, in which these parameters were fitted to solubility-independent thermodynamic properties such as osmotic coefficients or mixture densities. It was shown that this allowed accurately predicting amino-acid solubility in water over a broad temperature range. The combined methodology of PC-SAFT and FSC proposed in this work opens the door for predicting solubility of molecules that decompose before melting.
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Molecular thermodynamics of fluid-phase equilibria
J. S. Rowlinson · The Journal of Chemical Thermodynamics · 1970 · 5.5K citations
Natural Sciences, Chemistry, Physics +14