Thermodynamic properties of Nalidixic and Oxolinic acids: Experimental and computational study

Publication date: Available online 16 September 2019Source: Thermochimica ActaAuthor(s): Alex N. Manin, Alexander P. Voronin, Ksenia V. Drozd, German L. PerlovichAbstractThe thermophysical characteristics of nalidixic (NLD) and oxolinic (OXL) acids have been determined by DSC. The fusion processes of the studied compounds have been analyzed by mass-spectrometry. The transpiration method has been used to measure the vapor pressures as a function of NLD temperature. Based on these results, the standard molar enthalpy, entropy and Gibbs energy of sublimation at T =298.15 K have been calculated. A comparative study of theoretical methods of sublimation enthalpy estimation has been conducted including correlation analysis, periodic DFT computations and additive schemes based on QTAIMC descriptors and Coulomb-London-Pauli model. The thermodynamic parameters of the OXL sublimation have been estimated.Graphical abstract
Source: Thermochimica Acta - Category: Chemistry Source Type: research