Measurement and modeling of phase equilibria in systems of acetonitrile, n-alkanes, and β-myrcene

This work presents a modeling approach using the Perturbed Chain-Statistical Associating Fluid Theory (PC-SAFT) for new liquid-liquid equilibria (LLE) data of ternary systems containing β-myrcene, acetonitrile, and n-alkanes, as well as binary mixtures thereof. The modeling approach is based on parameter estimations from binary systems and allows a general prediction of acetonitrile/n-alkane systems' LLE and their ternary mixtures' LLE with β-myrcene. The binary mixtures' vapor-liquid equilibria (VLE) of β-myrcene with acetonitrile and n-alkanes were measured at 100 mbar. The ternary systems' LLE were measured at ambient pressure and 298.15 K. Experimentally investigated alkanes are n-hexane, n-heptane, and n-octane. The approach was validated by successfully predicting the ternary system containing n-dodecane.