Thermodynamic Characteristics of Ethyl-2-cyano-3-(furan-2-yl)-prop-2-enoate Derivatives

Kos, Roman; Собечко, І. Б.; Horak, Yu.; Sergeev, V. V.; Dibrivnyi, V. N.

doi:10.22606/mocr.2017.22006

Cited by 6 publications

(8 citation statements)

References 8 publications

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“…Particular attention should be paid to compounds 20 , 27 , 28 , 31 , and 34 – 39 , for which the discrepancies with calculated values range from 29 to 72 kJ·mol –1 . Experimental data of these compounds were obtained in the same research group, ,,, and the results may contain the systematic errors. For only one compound, 2-furanacrylic acid ( 20 ), experimental measurements were also carried out in other work by Ribeiro da Silva and Amaral .…”

Section: Resultsmentioning

confidence: 99%

Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

Dorofeeva,

Ryzhova,

Druzhinina

2024

J. Chem. Eng. Data

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The standard molar enthalpies of formation in the gas phase at T = 298.15 K for 43 furan derivatives were calculated using the DLPNO−CCSD(T 1 )/CBS method in conjunction with isodesmic-type reactions to assess the accuracy of experimental data reported in the literature. The high accuracy of the experimental data was confirmed for almost half of the studied compounds (44%). For the remaining furans, the discrepancy between the experimental and theoretical values is larger than 5−70 kJ•mol −1 , and additional experimental measurements are obviously required to determine more accurate values of the enthalpy of combustion and/or enthalpy of phase change. The experimental enthalpies of formation of 12 furans are recommended as benchmark reference values for use in thermochemical calculations of furan-based compounds.

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Section: Resultsmentioning

confidence: 99%

Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

Dorofeeva,

Ryzhova,

Druzhinina

2024

J. Chem. Eng. Data

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“…The Washborn correction brings the value of U В to standard conditions, since the value of U В was obtained as a result of the experiment and belongs to the isothermal combustion reaction of the test substance under the conditions contained in the bomb. This amendment, according to the recommendations given in [21], was calculated according to the so-called simplified Washborn equation, equation (3):…”

Section: Results Of Experimental Determination Of Combustion Energies...mentioning

confidence: 99%

“…The presented work is a continuation of thermodynamic studies of arylfuran derivatives, the results of which were published in [21][22][23].…”

Section: Enthalpies Of Combustion Of Matter (mentioning

confidence: 99%

Enthalpy of Formation and Combustion of 5-(4-Nitrophenyl)furan-2-Carbaldehyde and Its 2-Methyl and 2-Oxomethyl Derivatives in the Condensed State

Sobechko¹,

Dibrivnyi²,

Gorak³

et al. 2022

CTAS

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Using the precision bomb combustion calorimeter B-08-MA, the combustion energies of 5-(4- nitrophenyl)-furan-2-carbaldehyde, 5-(2-methyl-4-nitrophenyl)-furan-2-carbaldehyde and 5-(2- oxymethyl-4-nitrophenyl)-furan-2-carbaldehyde. Based on the obtained data, the values of enthalpies of combustion and formation of substances in the condensed state are calculated. A comparative analysis of experimentally determined values with theoretically calculated values by additive calculation methods is given.

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“…They were calculated using reliable gaseous state formation enthalpies of the compounds. The contributions of the groups C d –(C d ) 2 (O), C–(C b ) 2 (NO 2 ) and C d –(C d )(O)(C b ) which are absent in the additive scheme were defined from the gaseous state formation enthalpy of vinylfuran [27], nitrobenzene [27] and ethyl-2-cyano-3-(furan-2-yl)-prop-2-enoate [18]. In addition, we had to use the contribution of the whole fragment (C d )–CH=N–OH for calculations.…”

Section: Resultsmentioning

confidence: 99%

“…The correction (Z) of 9 kJ/mol was taken from [31]. The same correction was used to determine the contribution of the group C d –(C d )(O)(C B ) from the formation enthalpy of 3-substituted 2-cyano-acrylic acid ethyl ester [18]. As a result of the system solution, the correction terms (kJ/mol) were defined: X = − 30.7, Y = − 29.5 It is clear that the corrections were determined for a small set of substances, and will be defined more exactly as additional experimental material is gained.…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic properties of some isomeric 5-(nitrophenyl)-furyl-2 derivatives

et al. 2019

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Background The aim of the current work was to determine thermodynamical properties of 5-(nitrophenyl)-2-furaldehyde oximes and 3-[5-(nitrolphenyl)-2-furyl]acrylic acids. Results The temperature dependences of saturated vapor pressures of 5-(nitrophenyl)-2-furaldehyde oximes and 3-[5-(nitrolphenyl)-2-furyl]acrylic acids were determined by the Knudsen effusion method. The results are presented by the Clapeyron–Clausius equation in linear form, and via this form, the standard enthalpies of sublimation of compounds were calculated at 298.15 K. The standard molar formation enthalpies of compounds in crystalline state at 298.15 K were determined indirectly from the corresponding standard molar combustion enthalpy, obtained using combustion bomb calorimetry. The non-nearest neighbour interactions (strain) in molecule were defined. The ideal-gas enthalpies of investigated compounds formation and the data available from the literature were used for calculation of group-additivity parameters and the correction terms useful in the application of the Benson correlation. Conclusion Determining the thermodynamic properties for these compounds will contribute to solving practical problems pertaining to optimization processes of their synthesis, purification and application. It will also provide a more thorough insight regarding the theoretical knowledge of their nature and are necessary for the application of the Benson group-contribution correlation for calculation of (g) calc. Electronic supplementary material The online version of this article (10.1186/s13065-019-0619-2) contains supplementary material, which is available to authorized users.

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Thermodynamic Characteristics of Ethyl-2-cyano-3-(furan-2-yl)-prop-2-enoate Derivatives

Cited by 6 publications

References 8 publications

Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

Enthalpy of Formation and Combustion of 5-(4-Nitrophenyl)furan-2-Carbaldehyde and Its 2-Methyl and 2-Oxomethyl Derivatives in the Condensed State

Thermodynamic properties of some isomeric 5-(nitrophenyl)-furyl-2 derivatives

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