ABSTRACT

The standard (p 1/4 0:1 MPa) molar enthalpies of formation of the liquid 2-bromophenol and crystalline 4- bromophenol, respectively, DfH molP 1/4 o133:5 1:4P kJ mol 1 and DfH mocrP 1/4 o152:4 1:4P kJ mol 1, were derived from the standard molar energies of combustion, in oxygen, to yield CO2(g) and HBr 600H2O(l), at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The Calvet high temperature vacuum sublimation technique was used to measure the enthalpy of vaporization or sublimation of the compounds, Dg 1H m 1/4 o55:5 1:3P kJ mol 1 and Dg crH m 1/4 o83:1 1:6P kJ mol 1. These two thermodynamic parameters yielded the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, of 2- and 4-bromophenol, respectively, DfH mogP 1/4 o78:0 1:9P kJ mol 1 and DfH mogP 1/4 o69:3 2:1P kJ mol 1. The experimental values of the gas-phase enthalpies of formation of each compound were compared with estimates using the empirical scheme developed by Cox and with the calculated values based on high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional at the 6-311++G(d,p) basis set.

Compounds

#	Formula	Name
1	BrH	hydrogen bromide
2	CO2	carbon dioxide
3	H2O	water
4	O2	oxygen
5	C6H5BrO	phenol, 2-bromo-
6	C6H5BrO	4-bromophenol

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 of transition or fusion, kJ/mol ; Liquid	Temperature, K; Liquid	Liquid Gas	Calvet microcalorimetry	1
POMD	5	Molar enthalpy, kJ/mol ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Drop calorimetry	1
POMD	6	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal	Crystal Gas	Calvet microcalorimetry	1
POMD	6	Molar enthalpy, kJ/mol ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal	Crystal	Drop calorimetry	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

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Gas phase enthalpies of formation of monobromophenols

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

ABSTRACT