ABSTRACT

A thermochemical study of coronene has been performed by several calorimetric techniques, including micro-combustion calorimetry in a Calvet calorimeter and conventional isoperibol static bomb combustion calorimetry. Standard enthalpies of combustion and formation were derived from the experimental results. Reliable results for the enthalpy of sublimation were obtained by using a quartz crystal microbalance and then applied to derive an accurate enthalpy of formation in the gas phase. The enthalpy associated with a suitable homodesmic reaction, computed from density functional theory energies and the experimental enthalpies of formation for pyrene, triphenylene, and benzene, were used in order to obtain the theoretical DfH mog;298:15 KP for coronene. A comparison against the experimental values was done. The study supplies an assessed series of thermochemical data for this key compound

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C24H12	coronene

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	Constraint	Phase	Method	#Points
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal		Crystal Gas	Derived by Second law	1
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	DSC	1
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small sample (50 mg) DSC	19
RXND	4 1 2 3	Specific internal energy of reaction at constant volume, J/g				Micro-bomb 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

The thermochemistry of coronene revisited

Torres, L. A.[Luis A.], Campos, M.[Myriam], Martinez, M.[Melchor], Rojas, A.[Aaron]

ABSTRACT