ABSTRACT

The 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.

Compounds

#	Formula	Name
1	C12H12N2O3	1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
2	C13H11NO5	5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo[4,5-g]quinoline-7-carboxylic acid

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Phase	Method	#Points
POMD	1	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	19
POMD	2	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1

Thermodynamics Research Center / ThermoML | Thermochimica Acta

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

Manin, Alex N., Voronin, Alexander P., Drozd, Ksenia V., Perlovich, German L.

ABSTRACT