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• W1976468501 startingPage "4639" @default.
• W1976468501 abstract "This paper reports an experimental and computational thermochemical study on 2-thiobarbituric acid (2-thioxodihydropyrimidine-4,6(1H,5H)-dione), [CAS 504-17-6]. The value of the standard (p0 = 0.1 MPa) molar enthalpy of formation in the gas phase at T = 298.15 K has been determined. The energy of combustion was measured by bomb combustion calorimetry, using a rotatory bomb, and from the result obtained, the standard molar enthalpy of formation in the crystalline state at T = 298.15 K was calculated as −(396.8 ± 0.9) kJ·mol–1. The enthalpy of sublimation was determined using a transference (transpiration) method in a saturated N2 stream and a value of the enthalpy of sublimation at T = 298.15 K was derived as (118.3 ± 2.2) kJ·mol–1. From these results a value of −(278.5 ± 2.4) kJ·mol–1 for the gas-phase enthalpy of formation at T = 298.15 K was determined. Theoretical calculations at the G3 and G4 levels were performed, and a study of the molecular and electronic structure of the compound has been carried out. Calculated enthalpies of formation are in very good agreement with the experimental value." @default.
• W1976468501 created "2016-06-24" @default.
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• W1976468501 date "2012-04-27" @default.
• W1976468501 modified "2023-10-16" @default.
• W1976468501 title "Experimental and Computational Thermochemical Study of 2-Thiobarbituric Acid: Structure–Energy Relationship" @default.
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• W1976468501 doi "https://doi.org/10.1021/jp302143p" @default.
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