Thermodynamic properties of fluoranthene: An experimental and computational study

Vapour pressures of both crystalline and liquid (including super-cooled liquid) phases of fluoranthene were measured using a pressure gauge (capacitance diaphragm manometer) over the temperature range (348.8 to 404.3) K yielding accurate determination of enthalpies and entropies of sublimation and vaporisation. Enthalpy of sublimation was also determined using Calvet microcalorimetry. The enthalpy of fusion was derived from vapour pressure results and from d.s.c. experiments. Static bomb calorimetry was used to determine the enthalpy of combustion of fluoranthene from which the standard enthalpy of formation in the crystalline phase was calculated. The enthalpy of formation in the gaseous phase was calculated combining the result derived for the crystalline phase with the enthalpy of sublimation determined from the vapour pressure measurements. Computational results of the enthalpies of formation of fluoranthene and fluorene were also calculated at the G3 and G4 levels, and compared with the experimental values.

► We present an experimental and computational thermodynamic study on fluoranthene. ► New values of enthalpies of combustion and formation are recommended. ► Vapour pressures of liquid and crystalline phase are presented. ► Accurate values of enthalpies of sublimation, vaporisation, and fusion were derived. ► G3 and G4 results of enthalpy of formation of fluoranthene and fluorene are presented.