Manin, Alex N. published the artcileA combined experimental and theoretical study of nitrofuran antibiotics: crystal structures, DFT computations, sublimation and solution thermodynamics, Name: n-Octanol, the main research area is nitrofuran antibiotic crystal structure DFT computation sublimation solution thermodn; crystal lattice energy; crystal structure; furazolidone; nitrofurantoin; solubility; sublimation thermodynamics; transpiration method.
Single crystal of furazolidone (FZL) has been successfully obtained, and its crystal structure has been determined Common and distinctive features of furazolidone and nitrofurantoin (NFT) crystal packing have been discussed. Combined use of QTAIMC and Hirshfeld surface anal. allowed characterizing the non-covalent interactions in both crystals. Thermophys. characteristics and decomposition of NFT and FZL have been studied by differential scanning calorimetry (DSC), thermogravimetric anal. (TG) and mass-spectrometry. The saturated vapor pressures of the compounds have been measured using the transpiration method, and the standard thermodn. functions of sublimation were calculated It was revealed that the sublimation enthalpy and Gibbs energy of NFT are both higher than those for FZL, but a gain in the crystal lattice energy of NFT is leveled by an entropy increase. The solubility processes of the studied compounds in buffer solutions with pH 2.0, 7.4 and in 1-octanol was investigated at four temperatures from 298.15 to 313.15 K by the saturation shake-flask method. The thermodn. functions of the dissolution and solvation processes of the studied compounds have been calculated based on the exptl. data. Due to the fact that NFT is unstable in buffer solutions and undergoes a solution-mediated transformation from an anhydrate form to monohydrate in the solid state, the thermophys. characteristics and dissolution thermodn. of the monohydrate were also investigated. It was demonstrated that a combination of exptl. and theor. methods allows performing an in-depth study of the relationships between the mol. and crystal structure and pharmaceutically relevant properties of nitrofuran antibiotics.
Molecules published new progress about Antibiotics. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Name: n-Octanol.
Referemce:
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