1. Thermodynamic properties of active pharmaceutical ingredients that are of interest in COVID-19
- Author
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Harsha Nagar, Dhiraj Ingle, Chandan Kumar Munagala, Aman Kumar Kesari, and Vineet Aniya
- Subjects
ΔHfus, normal enthalpy of fusion ,Hv, enthalpy of vaporization at 298 K ,δDδPδH, Hansen solubility parameters ,ω, acentric factor ,COVID-19 ,δ, Hildebrand solubility parameter ,LogKow, octanol/water partition coefficient ,Thermodynamic Estimations ,General Chemistry ,Svb, the entropy of vaporization at the normal boiling point ,ΔHf, standard enthalpy of formation ,Tc, critical temperature ,Article ,Pure Component Properties ,Vc, critical volume ,Group Contribution Method ,Active Pharmaceutical Ingredient ,Pc, critical pressure ,Tm, normal melting point ,Fp, flash point ,Tb, normal boiling point ,Hvb, enthalpy of vaporization at the normal boiling point ,ΔGf, standard Gibbs energy of formation ,TAiT, auto-ignition temperature ,Vm, liquid molar volume at 298 K - 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.
- Published
- 2021