The diffusion coefficients of cetyl alcohol in supercritical carbon dioxide were measured by the pseudo steady state solid dissolution method at 308.2 K. The Schmidt number correlation was applied to correlate with the experimental diffusion coefficients. Further, molecular dynamics simulation was performed to calculate the diffusion coefficients by an all atom model of solute. The correlated results by the Schmidt number correlation show good agreement with the experimental results. The calculated results by molecular dynamics simulation give fair estimation to the experimental data without adjustable parameters.