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Title

Thermochemistry of 1,3-diethylbarbituric and 1,3-diethyl-2-thiobarbituric acids: Experimental and computational study

AuthorsNotario, Rafael ; Roux, María Victoria ; Ros Cebriá, Francisco ; Emel'Yanenko, Vladimir N.; Zaitsau, Dzmitry H.; Verevkin, Sergey P.
Keywords1,3-Diethylbarbituric acid
1,3-Diethyl-2-thiobarbituric acid
Enthalpy of formation
Enthalpy of combustion
Enthalpy of sublimation
Enthalpy of vaporization
Vapor pressure
G3 and G4 calculations
Issue Date2014
PublisherElsevier
CitationJournal of Chemical Thermodynamics 77: 151- 158 (2014)
AbstractThis paper reports an experimental and computational thermochemical study on two barbituric acid derivatives, viz. 1,3-diethylbarbituric acid and 1,3-diethyl-2-thiobarbituric acid. Values of standard molar enthalpies of formation in the gas phase at T = 298.15 K have been derived from experiment. Energies of combustion were measured by the static bomb combustion calorimetry in the case of 1,3-diethylbarbituric acid, and the rotating-bomb combustion calorimetry in the case of 1,3-diethyl-2-thiobarbituric acid. From the combustion energies, standard molar enthalpies of formation in the crystalline state at T = 298.15 K were calculated. The enthalpy of vaporization of 1,3-diethylbarbituric acid and enthalpy of sublimation of 1,3-diethyl-2- thiobarbituric acid were determined using the transpiration method. Combining calorimetric and transpiration results, values of -(611.9 ± 2.0) kJ · mol-1 and -(343.8 ± 2.2) kJ·mol-1 for the gas-phase enthalpies of formation at T = 298.15 K of 1,3-diethylbarbituric and 1,3-diethyl-2-thiobarbituric acids, respectively, were derived. Theoretical calculations at the G3 and G4 levels were performed, and a study of the molecular structure of the compounds has been carried out. Calculated enthalpies of formation were in very good agreement with the experimental values
URIhttp://hdl.handle.net/10261/102106
DOI10.1016/j.jct.2014.06.001
Identifiersdoi: 10.1016/j.jct.2014.06.001
issn: 1096-3626
Appears in Collections:(IQM) Artículos
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