Synthesis, thermodynamic properties and Hirshfeld surface analysis of 2-[(4-methyl-benzoyl)-hydrazone]-propionic acid

•The Cp, m vs. T curve showes that the structure of C11H12O3N2 is stable and no phase transition occurs over the temperature range from 78 to 400 K.•The standard molar enthalpy of formation of 1 is ΔfHm∘ (C11H12O3N2, s) = -(1053.68 ± 7.79) kJ·mol−1.•The Hirshfeld surface and associated fingerprint p...

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Veröffentlicht in:Journal of molecular structure 2022-07, Vol.1260, p.132792, Article 132792
Hauptverfasser: Liu, Yongliang, Di, Youying, Liu, Mingbao, Qiao, Chengfang, Gao, Xia, Zhou, Chunsheng
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Sprache:eng
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Zusammenfassung:•The Cp, m vs. T curve showes that the structure of C11H12O3N2 is stable and no phase transition occurs over the temperature range from 78 to 400 K.•The standard molar enthalpy of formation of 1 is ΔfHm∘ (C11H12O3N2, s) = -(1053.68 ± 7.79) kJ·mol−1.•The Hirshfeld surface and associated fingerprint plots analyses indicate that the main intermolecular interactions in the crystal structure of 1•H2O are derived from H···H and O···H contacts. A Schiff base compound, C11H12O3N2 (1), was synthesized and structurally characterized. The standard molar enthalpy of combustion and formation of 1 at T = 298.15 K and P = 0.1 MPa were determined to be ΔcHm˚(C11H12O3N2, s) = - (4989.91 ± 2.66) kJ·mol−1 and ΔfHm˚(C11H12O3N2, s) = -(1053.68 ± 7.79) kJ·mol−1, respectively. The low-temperature heat capacities of 1 were experimentally investigated at temperatures of 78–400 K. The Cp, m vs. T curve is smoothly ascending, no anomaly, which indicates that the structure of 1 is stable and no phase transition occurs during the whole test temperature range. The corresponding thermodynamic functions of 1 were calculated based on the smoothed heat capacities. Furthermore, in order to explore the distribution of weak intermolecular interactions within hydrate 1·H2O, the Hirshfeld surface and associated fingerprint plots were analyzed. The title compound, C11H12O3N2 (1), a Schiff base compound was synthesized and structurally characterized. The standard molar enthalpy of combustion and formation of 1 at T = 298.15 K and P = 0.1 MPa were determined to be ΔcHm˚(C11H12O3N2, s) = - (4989.91 ± 2.66) kJ·mol−1 and ΔfHm˚(C11H12O3N2, s) = - (1053.68 ± 7.79) kJ·mol−1, respectively. The low-temperature heat capacities of 1 were experimentally investigated at temperatures of 78–400 K. The structure of 1 is stable and no phase transition occurs throughout the whole test temperature range. The corresponding thermodynamic functions of 1 were calculated based on the smoothed heat capacities. Furthermore, the Hirshfeld surface and associated fingerprint plots analyses indicate that the main intermolecular interactions in hydrate 1·H2O are derived from H···H and O···H contacts. [Display omitted]
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2022.132792