Solubility of phenylphosphonic acid (PPOA) in 15 solvents (methanol, ethanol, n-propanol,
isopropyl alcohol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, 1-octanol, 2-methoxyethanol,
2-ethoxyethanol, 2-propoxyethanol, 2-butoxyethanol, acetone, and 1,4-dioxane) was
measured by the isothermal saturation method under 0.1 MPa. Solubility of PPOA increased
with increasing temperature. The interaction energies between PPOA and selected solvents
were calculated by molecular simulation to explain the solubility order. Experimental
solubility was correlated by five thermodynamic models including the modified Apelblat
equation, uniquac, the nonrandom two-liquid (NRTL)-segment activity coefficient (SAC),
NRTL, and the Wilson model. The modified Apelblat equation, NRTL, and NRTL-SAC were
more applicable for fitting of solubility data of PPOA. Thermodynamic properties of
the mixing process including the mixing Gibbs energy (Delta(mix)G), mixing enthalpy
(Delta H-mix), and mixing entropy (Delta S-mix) were investigated by the Wilson equation.
The mixing process was spontaneous, exothermic, and entropy-driven.