A naturallyoccurring aromatic organic compound, p-cymene, findsapplications as reaction intermediate, solvent inproduction of pharmaceuticals, fragrances, and fine chemicals. Theexperimental vapor liquid equilibria (VLE) data of p-cymene is available at pressures up to 537.4 kPa. In this study,the thermodynamic properties of p-cymene are determinedusing structure property correlations combined with equations of state(EoS) and molecular simulation techniques. Two molecular simulationtechniques, Gibbs ensemble Monte Carlo (GEMC) and grand canonical-transitionmatrix Monte Carlo (GC-TMMC) have been employed for prediction ofVLE. The estimates of properties, including vapor pressures, heatsof vaporization, coexistence densities, and critical properties havebeen compared with available experimental data. The thermodynamicproperties predicted by molecular simulations and also that obtainedfrom Peng–Robinson (PR) and volume translated Peng–Robinson(VTPR) EoS are generally, in broad agreement with the experimentaldata. Further, GEMC results for coexistence densities and saturationvapor pressures are compared with that from GC-TMMC technique. [ABSTRACT FROM AUTHOR]