Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better knowledge of the microscopic mechanisms governing the thermal and rheological characteristics of PCMs. This may be accomplished by the use of molecular simulations of the aforementioned quantities and their linkage with macroscale investigations. In this work we studied thermophysical properties of n-hexadecane for different temperatures regimes using molecular dynamics (MD) and carry out several experimental measurements. Particularly, we focused on the evaluation of various reological and thermal properties such as thermal conductivity, κ, viscosity, η, diffusion coefficient, D, and heat capacities Cp and Cv. Special attention was paid for the comparison of the results of simulations with experimental ones.