Thermodynamic properties of active pharmaceutical ingredients that are of interest in COVID-19

Abstract

The pure component properties are estimated for active pharmaceutical ingredients that are related or proposed for the treatment of severe acute respiratory syndrome-CoronaVirus-2. These include Baricitinib, Camostat, Chloroquine, Dexamethasone, Hydroxychloroquine, Fingolimod, Favipiravir, Thalidomide, and Umifenovir. The estimations are based on group contribution + (GC) models that contain combined group contribution and atom connectivity index with uncertainties in the estimated property values. The thermodynamic properties that are reported include boiling point, critical temperature, critical pressure, critical volume, melting point, standard Gibb's energy of formation, standard enthalpy of formation, enthalpy of fusion, enthalpy of vaporization at 298 K, enthalpy of vaporization at boiling point, entropy of vaporization at boiling point, flash point, Hildebrand solubility parameter, octanol/water partition coefficient, acentric factor, and liquid molar volume at 298 K. The reported properties are not available in the literature and thereby is an incremental development for reliable process engineering.