Lennard-Jones potential parameters of thirty-eight organic compounds were evaluated by combining critical constants experimentally determined or estimated by Joback/Lydersen methods with the reduced equation of state of Lennard-Jones fluid according to corresponding state principle. Molecular dynamics simulations of solute infinite dilute diffusion coefficients of practical organic compounds in supercritical carbon dioxide (313.15 K

16 MPa) were then performed by using the potential parameters and simple Lorentz-Berthelot combining rules. It was shown that the simulation results predicted by molecular dynamics simulation were accurate enough for preliminary process design.