Predicting dielectric constants of pure liquids: fragment-based Kirkwood–Fröhlich model applicable over a wide range of polarity

Abstract

A hierarchy of models yields reliable predictions for dielectric constants of liquids.

Molecular Energies Derived from Deep Learning: Application to the Prediction of Formation Enthalpies Up to High Energy Compounds

“…They might be of lower quality as the NIST Web book emphasizes completeness over quality. Likewise, it was already noted that the extensive amount of data in the CRC Handbook may exhibit a significant number of errors [37] …”

“…Likewise, it was already noted that the extensive amount of data in the CRC Handbook may exhibit a significant number of errors. [37] For instance, HCTS includes a D f H 0 of + 359 kJ/mol for 3,4-dimethylenebicyclo[4.2.0]octa-1,5-diene (CAS registry number 136846-70-3), a value previously reported to be measured at + 812 °C and meanwhile removed from the NIST chemistry webbook. [35] In the APC paper, a much lower value of + 249 kJ/mol derived from another source was considered more reasonable [38] as it is closer to the APC value of + 19 kJ/mol.…”

Development of an innovative data-driven system to generate descriptive prediction equation of dielectric constant on small sample sets

“…Based on the type of leaf node and its own physicochemical meaning, we try to interpret these intermediate nodes in minimum generating tree, combining with the empirical formula (Kirkwood–Frohlich equation), the dielectric constant (ε) of a polar associated liquid is given by the Kirkwood–Frohlich equation. For more detail, refer to references [ 15 , 16 , 18 ].…”

“…The ε values established through experiments are available for the frequently used chemicals, yet there are several industrially important chemicals, for which the ε measurements are not available in the literature. Fortunately, we retrieved our original data from this article ( http://www.rsc.org/suppdata/c9/cp/c9cp01704f/c9cp01704f3.xlsx ) [ 15 ]. Thereafter, according to the CAS registry number and compound name, we generated molecules in their SMILE and PDB formats.…”

“…The available theoretical equations of ε have already leveraged good contribution to the field of physical theory of substances, but each one has its own discrepancies. For instance, the Clausius-Mosotti equation is based on Deby's dielectric theory and usually available for the rare gases and few liquids with finite polarities [ 15 ]. The extensions of Onsager and Kirkwood equations have considerably improved the polarity prediction for particular fluids, but the overall reliability is significantly poor [ 16 ].…”