Standard thermodynamic properties of nitrobenzene in the ideal gas state

Abstract

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), Δf H°, and Δf G°) 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).