5. Conclusion

Thanks to the increasing performance of computers and the development of interfaced software, quantum methods are increasingly used to predict physico-chemical properties, and represent a reliable alternative to group contribution methods. Combined with statistical thermodynamics and a pragmatic approach, the methods ab initio can be used to accurately predict the ideal thermochemical properties of a molecule, such as isobaric heat capacity and ideal enthalpy of formation. The procedure is relatively simple. It involves optimizing the geometry of the molecule in vacuum, then applying the expressions derived from statistical thermodynamics, possibly with a universal correction factor.

For liquid phases, approaches such as COSMO-RS and COSMO-SAC can be used to predict excess properties and phase equilibria, using the results of calculations....