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Additional file 1: Table S1. Binary interaction parameters in the NRTL models. Table S2. Measurements of the liquid–liquid equilibrium in the water(1)/butyric acid(2)/octyl acetate(3) system at T = 298.15 K and p = 101.3 kPa. Units are in mole fractions. The standard uncertainties are u(mole frac.) = 0.003, u(T) = 0.1 K, and u(P) = 2 kPa. D is the distribution coefficient of the solute and S is the solute selectivity in the organic to aqueous phases. Table S3. Calculated compositions of liquid–liquid equilibrium in a system of water(1)/butyric acid(2)/octyl acetate(3) using molecular simulation and NRTL prediction. Units are in mole fraction.