In Silico Prediction of Molecular Volumes, Heat Capacities, and Temperature-Dependent Densities of Ionic Liquids

We present a fast and reliable general estimation of the heat capacity, C p, and temperature-dependent density, ρ, of ionic liquids, based on a new in silico method to calculate the molecular volume, V m . The knowledge of V m allows the prediction of many physical properties of hitherto unknown ionic liquids as well as the prediction of lattice energies and entropies of salts.