论文信息 - Standard thermodynamic properties of nitrobenzene in the ideal gas state

Standard thermodynamic properties of nitrobenzene in the ideal gas state

The standard enthalpy of formation of gaseous nitrobenzene was calculated by the G3X nonempirical quantum-mechanical method. The value obtained (56 kJ/mol) was noticeably lower than the experimental enthalpy, which casts doubt on the accuracy of measurements. The thermodynamic functions (C°p, S°, −[G° − H°(0)]/T, H° − H°(0), ΔfH°, and ΔfG°) of nitrobenzene in the ideal gas state were calculated by the statistical thermodynamics method over the temperature range 150–1500 K (the molecular constants, including the structural parameters, vibrational frequencies, and internal rotation potential used in the calculations were taken from the literature or estimated by the quantum-mechanical method).

Olga V. Dorofeeva | Natalia F. Moiseeva

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