Abstract
ABSTRACT Solubility in water, free energy of solvation (ΔG) and free energy of hydration (ΔG) were determined for 86 organic liquids using Molecular Dynamics simulations in order to find out the relation among these properties. Both, correlation between ΔG and solubility and correlation between ΔG and solubility are not clearly defined. However, by defining =ΔGG, it is found a numerical relation between and solubility. This result was verified for pentane, ethanol and, hexanol of three different force fields (TraPPE-UA, CHARMM and, GROMOS). Also, it was studied the relation of these properties by increasing hydrophobicity in a functional group through the number of carbon atoms of the hydrocarbon chain. In this last case, the mentioned relation was also found.
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