ABSTRACT

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.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C16H10	fluoranthene

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Phase	Method	#Points
POMD	4	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA:corrimp	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal	Crystal Gas	Drop calorimetry	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Closed cell (Static) method	10
POMD	4	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	21
POMD	4	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Drop calorimetry	1
RXND	4 1 2 3	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic properties of fluoranthene: An experimental and computational study

Monte, M. J. S.[Manuel J. S.], Notario, R., Pinto, S. P.[Sonia P.], Lobo Ferreira, A. I. M. C.[Ana I.M.C.], Ribeiro da Silva, M. D. M. C.[Maria D. M. C.]

ABSTRACT