In this study, molecular dynamics simulation was used to predict the density, solubility parameter, and molecular diffusion coefficient of acetic acid in n-butyl acetate. The solubility parameters of acetic acid and n-butyl acetate were predicted and compared using four force fields COMPASS, Dreiding, Universal and Cvff. The highest accuracy for predicting the solubility parameter of acetic acid and n-butyl acetate molecules was obtained by the COMPASS force field with an error percentage of 0.92 and 2.43%, respectively. To predict the density of molecules, 100 molecules with a duration of 100 ps were used. With increasing simulation time and the number of molecules, the simulation calculation time increased due to increased intermolecular interactions and had little effect on the density prediction. Also, the diffusion coefficient of acetic acid in n-butyl acetate in the temperature range of 293.15-30315 K and atmospheric pressure was predicted using molecular dynamics simulations. As the temperature increases, due to the increase in the size of the box, the atoms move faster, causing an increase in the molecular diffusion coefficient. Finally, using the results of molecular dynamics simulation, the Arrhenius behavior of the molecular diffusion coefficient was investigated and the results were compared with the Wilk-Chang, Scheibel, and Reddy-Doraiswamy equations.