Partial molar volume, Jones–Dole coefficient, and limiting molar isentropic compressibility of sodium ibuprofen in water and its hydration number and hydration free energy

•Solutions of sodium ibuprofen in water have been studied at 298.15–313.15 K.•Densities, viscosities, and ultrasonic velocities of aqueous solutions have been measured.•Vϕ0, B  , Kϕ,S0, and nH values have been calculated from measured properties.•ΔGHyd0 of sodium ibuprofen has been computed theoretically by the use of DFT method.•Sodium ibuprofen is strongly hydrated by water.

The article reports densities, viscosities, and ultrasonic velocities of solutions of sodium ibuprofen in water at T = 298.15, 303.15, 308.15, and 313.15 K and at atmospheric pressure. The molality range has been studied from 0.1048 to 0.4678 mol kg−1. Partial molar volume, Jones–Dole coefficient, isentropic compressibility at infinite dilution, and hydration number have been calculated from measured data. Due to the importance of calculation of hydration free energy of drugs in the research of pharmaceuticals and agrochemical industries, the hydration free energy of sodium ibuprofen at 298.15 K has also been computed theoretically. Results have been discussed in terms of solute–solvent interactions.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide