ABSTRACT

The standard (p = 0.1 MPa) molar enthalpies of formation in the liquid phase of three isomers of bromoanisole were derived from the standard molar energies of combustion, in oxygen, which yields CO2(g) and HBr 600H2O(l), at T = 298.15 K, measured by rotating bomb combustion calorimetry. The determination of the standard molar enthalpies of vaporization of these compounds, at T = 298.15 K, was done by Calvet microcalorimetry using the high-temperature vacuum sublimation technique. Combining the former sets of experimental results, the standard molar enthalpies of formation, in the gas-phase, were derived. The gas-phase enthalpies of formation were also estimated by means of the empirical scheme developed by Cox and by density functional theory calculations performed at the B3LYP/6-31+G(d) level of theory.

Compounds

#	Formula	Name
1	BrH	hydrogen bromide
2	CO2	carbon dioxide
3	H2O	water
4	O2	oxygen
5	C7H7BrO	1-bromo-2-methoxybenzene
6	C7H7BrO	1-bromo-3-methoxybenzene
7	C7H7BrO	1-bromo-4-methoxybenzene
8	C7H5BrO2	4-bromobenzoic acid

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	5	Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid	Temperature, K; Liquid	Liquid Gas	Calvet microcalorimetry	1
POMD	5	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Calvet microcalorimetry	1
POMD	6	Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid	Temperature, K; Liquid	Liquid Gas	Calvet microcalorimetry	1
POMD	6	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Calvet microcalorimetry	1
POMD	7	Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid	Temperature, K; Liquid	Liquid Gas	Calvet microcalorimetry	1
POMD	7	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Calvet microcalorimetry	1
RXND	5 1 2 3 4	Specific internal energy of reaction at constant volume, J/g			Rotating bomb calorimetry	1
RXND	6 1 2 3 4	Specific internal energy of reaction at constant volume, J/g			Rotating bomb calorimetry	1
RXND	7 1 2 3 4	Specific internal energy of reaction at constant volume, J/g			Rotating bomb calorimetry	1
RXND	8 1 2 3 4	Specific internal energy of reaction at constant volume, J/g			Rotating bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Experimental and computational study on the molecular energetics of monobromoanisole isomers

Ribeiro da Silva, M. A. V.[Manuel A. V.], Ferreira, A. I. M. C. L.[Ana I.M.C. Lobo]

ABSTRACT