The effect of ketone groups on the energetic properties of phthalan derivatives

Freitas, Vera L.S.; Santos, Cláudia P.F.; Silva, Manuel A.V. Ribeiro da

doi:10.1016/j.jct.2015.12.018

Cited by 9 publications

(4 citation statements)

References 35 publications

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“…The gas-phase enthalpy of The G3 absolute enthalpies and the experimental enthalpies of formation in the gas phase of the molecular species used are given in Supporting Information (Table S6). References of the experimental Δ f H m o (g) values used for the auxiliary species: Chase Jr., 54 Freitas et al, 55 Pedley, 56 Sousa et al, 57 Steele and Chirico, 58 the formation value obtained in this work is in the middle of the range defined by the literature values from −(377.7 to 364.0) kJ mol −1 . 4.4.…”

Section: Computational Studiesmentioning

confidence: 64%

“… b The G3 absolute enthalpies and the experimental enthalpies of formation in the gas phase of the molecular species used are given in Supporting Information (Table S6). References of the experimental Δ f H m o (g) values used for the auxiliary species: Chase Jr., Freitas et al, Pedley, Sousa et al, Steele and Chirico, and Steele et al …”

Section: Results and Comparison With Literature Valuesmentioning

confidence: 98%

“… a Values in kJ mol –1 . b The G3 absolute enthalpies and the experimental enthalpies of formation in the gas phase of the molecular species used are given in Supporting Information (Table S6). References of the experimental Δ f H m o (g) values used for the auxiliary species: Chase Jr., Freitas et al, Pedley, Sousa et al, Steele and Chirico, and Steele et al c Δ corresponds to the difference between the theoretical and the experimental Δ f H m o (g) values. d The quoted uncertainty defines an interval having a 95% level of confidence (the expanded uncertainty was obtained by multiplying the standard deviation of the mean for eight experiments and the convergence factor k = 2.36 for seven degrees of freedom). …”

Section: Results and Comparison With Literature Valuesmentioning

confidence: 99%

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Assessment of Thermochemical Data of γ-Butyrolactone from Experimental and Computational Studies

2020

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Relevant thermochemical data of γ-butyrolactone (GBL), a compound of considerable industrial and environmental significance, obtained from experimental and computational studies are reported in this work. The standard (p° = 0.1 MPa) molar enthalpy of formation, at T = 298.15 K, in the gaseous phase, was determined from the enthalpy of combustion and vaporization, obtained by static bomb calorimetry in oxygen and by Calvet microcalorimetry, respectively. The enthalpy of formation in the gaseous phase was also determined from G3 calculations. The excellent agreement between the experimental and computational thermochemical data provided a critical literature review of GBL and the proposal of new reference values for this lactone.

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Section: Computational Studiesmentioning

confidence: 64%

Section: Results and Comparison With Literature Valuesmentioning

confidence: 98%

Section: Results and Comparison With Literature Valuesmentioning

confidence: 99%

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Assessment of Thermochemical Data of γ-Butyrolactone from Experimental and Computational Studies

2020

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“…As can be seen, the average value of the contribution of the OH group of these two routes was −(202.2 ± 3.9) kJmol −1 . Taking this value and the enthalpy of formation in gas phase at 298.15 K of phthalic anhydride [62], the estimate enthalpy of formation in gas phase at 298.15 K of 3-HPA was calculated, giving a value of ∆ f H • m m(g) = −(573.2 ± 6.3) kJmol −1 . It can be observed that there is a difference between the molar enthalpy in gas phase at 298.15 K, estimated and experimental, of 4.3 kJmol −1 .…”

Section: Resultsmentioning

confidence: 99%

Standard enthalpies of formation of 3-hydroxyphthalic anhydride

et al. 2022

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In this investigation thermochemical properties of 3-hydroxyphthalic anhydride were determined. Fusion enthalpy, fusion temperature and molar heat capacity in solid phase were obtained by differential scanning calorimetry. By the Knudsen effusion method, the molar enthalpy of sublimation at 298.15 K was obtained. By thermogravimetric data, it was possible to determine the molar enthalpy of sublimation and the molar enthalpy of vaporization. On the other hand, the molar enthalpy of formation in solid phase at 298.15 K was determined by combustion calorimetry. The molar enthalpy of formation in gas phase at 298.15 K was calculated from molar enthalpy of sublimation at 298.15 K and molar enthalpy of formation in solid phase at 298.15 K. This experimental value was compared both theoretical enthalpy of formation in gas phase by using Gaussian methods at the G3 and G4 levels and with an estimated value in relation to phthalic anhydride.

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