A Novel Universal Perspective for Heat Capacity Predictions: Case Study of Deep Eutectic Solvents and Ionic Liquids

Abstract

Abstract The significance of property predictions for novel green solvents has resulted in various approaches, yet none are accurate, simple, global, predictive, and require minimal or no experimental data, all at the same time. We propose a novel global perspective, requiring no experimental data, simply based on molecular weight, number of atoms, and the electronegativities of the constituent atoms. The idea was tested by developing a heat capacity model for “deep eutectic solvents”, resulting in an AARD % of 3.58% for such complex hydrogen-bonding solvents, thus showing great promise. The relation, developed specifically for DESs, was also tested against 319 ionic liquids, composed of anions and cations. The AARD % of 7.52% was satisfactory for a model not tailored to ionic liquids, indicating electronegativity to be a very powerful and all-encompassing choice as input. We anticipate this technique to be useful for other physical properties, as well as other categories of chemical species.