ABSTRACT

Accurate experimental determination of the aqueous solubility of 4-position substituted benzoic acid compounds in a high-temperature solution and its correlation are presented. The temperature effect dependence of aqueous solubility was investigated in the range from 303.15 to 473.15 K. The solubility prediction is essential for rapid design and optimization of separation, purification and formulation processes in the chemical industry. Solubility data were determined using a simple and reliable apparatus and analyzed by the classical titration method. Experimental data were regressed with the modified Apelblat equation and the H equation. The H equation gave good agreement with all experimental data. A solubility model modified from the H equation was used to correlate the experimental data. The percentage of average relative deviations of these correlations was 1.40% for the solubility of 4-acetylbenzoic acid in an aqueous solution.

Compounds

#	Formula	Name
1	C7H6O2	benzoic acid
2	H2O	water
3	C11H14O2	4-(1,1-dimethylethyl)benzoic acid
4	C8H8O2	4-methylbenzoic acid
5	C8H6O3	4-carboxybenzaldehyde
6	C9H8O3	4-acetylbenzoic acid
7	C8H6O4	1,4-benzenedicarboxylic 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	Constraint	Phase	Method	#Points
POMD	1 2	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Phase equilibration	7
POMD	1 2	Mole fraction - 1 ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Phase equilibration	6
POMD	3 2	Mole fraction - 3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 3	Phase equilibration	13
POMD	4 2	Mole fraction - 4 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	Phase equilibration	14
POMD	4 2	Mole fraction - 4 ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Pressure, kPa; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	Phase equilibration	2
POMD	5 2	Mole fraction - 5 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 5	Phase equilibration	18
POMD	6 2	Mole fraction - 6 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	Phase equilibration	18
POMD	7 2	Mole fraction - 7 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 7	Phase equilibration	18

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Determination and modeling of aqueous solubility of 4-position substituted benzoic acid compounds in a high-temperature solution

Sunsandee, N.[Niti], Suren, S.[Sira], Leepipatpiboon, N.[Natchanun], Hronec, M.[Milan], Pancharoen, U.[Ura]

ABSTRACT