ABSTRACT

Absolute vapor pressures and molar sublimation enthalpies of 2-, 3-, and 4-monohalogenobenzoic acids (halogen = fluorine and iodine) were derived from transpiration measurements. Molar enthalpies of fusion were measured by DSC. Thermochemical data available in the literature were collected, evaluated, and combined with own experimental results in order to recommend sets of sublimation and fusion enthalpies. Further, the recommended data were used to estimate PC-SAFT pure-component parameters. These parameters were applied to predict the solubility of the monohalogenobenzoic acids in water at 298.15 K, yielding satisfying prediction results. This approach proved the capability of PC-SAFT to predict solid-liquid phase equilibria if precise data on sublimation pressures and fusion properties is available.

Compounds

#	Formula	Name
1	C7H5FO2	2-fluorobenzoic acid
2	C7H5FO2	3-fluorobenzoic acid
3	C7H5FO2	4-fluorobenzoic acid
4	C7H5IO2	2-iodobenzoic acid
5	C7H5IO2	3-iodobenzoic acid
6	C7H5IO2	4-iodobenzoic 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	1	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	23
POMD	2	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	2	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	11
POMD	3	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	3	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	3	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	14
POMD	4	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	13
POMD	5	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	5	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	5	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	16
POMD	6	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	6	Molar enthalpy of transition or fusion, kJ/mol ; Crystal		Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	6	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	9

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Thermochemistry of halogenobenzoic acids as an access to PC-SAFT solubility modeling

Zherikova, K. V.[Kseniya V.], Svetlov, A. A.[Aleksey A.], Varfolomeev, M. A.[Mikhail A.], Verevkin, S. P.[Sergey P.], Held, C.[Christoph]

ABSTRACT