ABSTRACT

The present work reports the values of the standard (po = 0.1 MPa) molar enthalpies of formation in the condensed phase of the three isomers of monoiodophenol derived from the standard molar energies of combustion, in oxygen, to yield CO2(g), I2(cr), and H2O(l), at T = 298.15 K, measured by rotating-bomb combustion calorimetry, as well as the values of the standard molar enthalpies of sublimation, at T = 298.15 K, determined using high-temperature Calvet microcalorimetry. Combining the former two experimental quantities, the standard molar enthalpies of formation in the gaseous phase were derived, at T = 298.15 K: ?fHmo(2-iodophenol, g) = -(15.3 +- 2.0) kJ*mol 1, ?fHmo(3-iodophenol, g) = -(7.2 +- 2.1) kJ*mol 1, and ?fHmo(4-iodophenol, g) = -(14.3 +- 2.3) 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 6-311G(d,p) basis set.

Compounds

#	Formula	Name
1	I2	iodine
2	CO2	carbon dioxide
3	H2O	water
4	O2	oxygen
5	C6H5IO	2-iodophenol
6	C6H5IO	m-iodophenol
7	C6H5IO	4-iodophenol

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 ; Crystal	Temperature, K; Crystal	Crystal Gas	Calvet	1
POMD	5	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Vacuum adiabatic calorimetry	1
POMD	6	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal	Crystal Gas	Calvet	1
POMD	6	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Vacuum adiabatic calorimetry	1
POMD	7	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal	Crystal Gas	Calvet	1
POMD	7	Molar enthalpy, kJ/mol ; Gas	Temperature, K; Gas Pressure, kPa; Gas	Gas	Vacuum adiabatic 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
RXND	7 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 and Engineering Data

Experimental and Computational Thermochemical Study of the Three Monoiodophenol Isomers

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

ABSTRACT