共查询到20条相似文献,搜索用时 31 毫秒
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Clara C.S. Sousa M. Agostinha R. Matos Victor M.F. Morais 《The Journal of chemical thermodynamics》2011,43(8):1159-1163
In this work, we have determined the experimental standard molar enthalpies of formation, in the gas phase, of 2,6-dimethyl-4-pyrone ?(261.5 ± 2.6) kJ · mol?1 and 2-ethyl-3-hydroxy-4-pyrone ?(420.9 ± 2.8) kJ · mol?1. These values were obtained by combining the standard molar enthalpy of formation in the condensed phase, derived from combustion experiments in oxygen, at T = 298.15 K, in a static bomb calorimeter, with the standard molar enthalpy of sublimation, at T = 298.15 K, obtained by Calvet microcalorimetry. Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets have been performed for these two compounds. Good agreement was obtained between the experimental and computational results. Using the same methodology, we calculated the standard molar enthalpy of formation of gaseous 2-methyl-3-hydroxy-4-pyrone. 相似文献
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《The Journal of chemical thermodynamics》2006,38(8):1054-1061
The enthalpies of solution in water, ΔsolHm, of some small peptides, namely the amides of five N-acetyl substituted amino acids of glycine, l-alanine, l-proline, l-valine, l-leucine and two cyclic anhydrides of glycine and l-sarcosine (diketopiperazines), were measured by isothermal calorimetry at T = (296.84, 306.89, and 316.95) K. The enthalpies of solution at infinite dilution at T = 298.15 K were derived and added to the enthalpies of sublimation, , at the same temperature, to obtain the corresponding solvation enthalpies at infinite dilution, . Moreover, the partial molar heat capacities at infinite dilution at T = 298.15 K, , were calculated by adding molar heat capacities of solid small peptides, Cp,m(cr), to the values obtained from our experimental data. CH2 group contributions, in terms of solvation enthalpy and partial molar heat capacity, were −3.2 kJ · mol−1 and 89.3 J · K−1 · mol−1, respectively, in good agreement with the literature data. Simple additive methods were used to estimate the average molar enthalpy of solvation and partial molar heat capacity at infinite dilution for the 1/2CONH⋯CONH functional group in the small peptides. Values obtained were −46.7 kJ · mol−1 for solvation enthalpy and −42.4 J · K−1 · mol−1 for partial molar heat capacity, significantly lower than values obtained for the CONH functional group in monofunctional model compounds. 相似文献
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A new amino acid ionic liquid (AAIL) [C3mim][Val] (1-propyl-3-methylimidazolium valine) was prepared by the neutralization method. Using the solution-reaction isoperibol calorimeter, molar solution enthalpies of the ionic liquid [C3mim][Val] with known amounts of water and with different concentrations in molality were measured at T = 298.15 K. In terms of standard addition method (SAM) and Archer’s method, the standard molar enthalpy of solution for [C3mim][Val] without water, = (−55.7 ± 0.4) kJ · mol−1, was obtained. The hydration enthalpy of the cation [C3mim]+, ΔH+ ([C3mim]+) = −226 kJ · mol−1, was estimated in terms of Glasser’s theory. Using the RD496-III heat conduction microcalorimeter, the molar enthalpies of dilution, ΔDHm(mi → mf), of aqueous [C3mim][Val] with various values of molality were measured. The values of ΔDHm(mi → mf) were fitted to Pitzer’s ion-interaction model and the values of apparent relative molar enthalpy, φL, calculated using Pitzer’s ion-interaction model. 相似文献
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A lanthanide coordination compound, [Sm3(5-nip)4(5-Hnip)(H2O)7·9H2O]n (5-H2nip = 5-nitroisophthalic acid), has been synthesized and characterized by elemental analysis, IR, TG-DSC, and single-crystal X-ray diffraction. Structural analysis reveals that the compound features two kinds of 1D channels with guest water molecules. TG-DSC curves show that the dehydrated product of the compound exhibits high stability up to 673 K. The enthalpy change of reaction of formation in water, (l), was determined to be (27.608 ± 0.133) kJ · mol−1 at (298.15 ± 0.01) K by microcalorimetry. Based on a designed thermochemical cycle and other auxiliary thermodynamic data, the enthalpy change of reaction of formation in solid at (298.15 ± 0.01) K and the standard molar enthalpy for the compound, (s) and , were calculated to be (96.8 ± 0.8) kJ · mol−1 and (−831.4 ± 16.0) kJ · mol−1, respectively. In addition, thermodynamics and thermokinetics of the reaction of formation of the compound were investigated in water. 相似文献
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The saturation molality of α-d-xylose(cr) in water was measured by using HPLC and is m(sat) = (8.43 ± 0.42) mol · kg−1 at T = 298.15 K. It was also established that the anhydrous form of α-d-xylose(cr) is the crystalline form that is in equilibrium with the aqueous solution at T = 298.15 K. Solution calorimetry was used to measure the following standard molar enthalpies of solution at T = 298.15 K: = (12.10 ± 0.12) kJ · mol−1 for α-d-xylose(cr); = −(8.1 ± 2.7) kJ · mol−1 for 1,4-β-d-xylobiose(am); and = −(24.1 ± 6.4) kJ · mol−1 for 1,4-β-d-xylotriose(am). It was observed that both 1,4-β-d-xylobiose(am) and 1,4-β-d-xylotriose(am) were amorphous substances and that they form thick gels in water in which no solid phase is present. Consequently, it is not possible to measure m(sat) for these two substances. All substances were carefully characterized by using both HPLC and Karl Fischer analysis. NMR was used to measure the anomeric purity of the α-d-xylose(cr). Thermodynamic network calculations were used to calculate standard molar formation properties for the aforementioned substances. 相似文献
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Manuel A.V. Ribeiro da Silva Luís M.N.B.F. Santos Luís M. Spencer S. Lima 《The Journal of chemical thermodynamics》2010,42(1):134-139
The energetic study of 1,2,3-triphenylbenzene (1,2,3-TPhB) and 1,3,5-triphenylbenzene (1,3,5-TPhB) isomers was carried out by making use of the mini-bomb combustion calorimetry and Knudsen mass-loss effusion techniques. The mini-bomb combustion calorimetry technique was used to derive the standard (p° = 0.1 MPa) molar enthalpies of formation in the crystalline state from the measured standard molar energies of combustion for both isomers. The Knudsen mass-loss effusion technique was used to measure the dependence with the temperature of the vapour pressure of crystalline 1,2,3-TPhB, which allowed the derivation of the standard molar enthalpy of sublimation, by application of the Clausius–Clapeyron equation. The sublimation study of 1,3,5-TPhB had been performed previously. From the combination of data obtained by both techniques, the standard molar enthalpies of formation in the gaseous state, for both isomers, at T = 298.15 K, were calculated. The results indicate a higher stability of the 1,3,5-TPhB isomer relative to 1,2,3-TPhB, similarly to the terphenyls. Nevertheless, the 1,2,3-TPhB isomer is not as energetically destabilized as one might expect, supporting the existence of a π–π displacive stacking interaction between both pairs of outer phenyl rings. The volatility difference between the two isomers is ruled by the enthalpy of sublimation. The volatility of the 1,2,3-TPhB is two orders of magnitude higher than the 1,3,5-TPhB isomer, at T = 298.15 K.
Empty Cell | ||
1,2,3-Triphenylbenzene (1,2,3-TPhB) | ?12248.2 ± 4.1 | 376.7 ± 5.3 |
1,3,5-Triphenylbenzene (1,3,5-TPhB) | ?12224.6 ± 3.6 | 366.8 ± 4.9 |
Empty Cell | ||
1-Ethylpiperidine | 4776.8 ± 1.6 | 39.44 ± 0.65 |
2-Ethylpiperidine | 4740.3 ± 1.5 | 48.22 ± 0.89 |
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