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.
Thermochim. Acta 2019, 682, 178411
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 Constraint 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