ABSTRACT

Standard (p0 = 0.1MPa) molar enthalpies of formation at the temperature T = 298.15 K of the 2-,3-, and 4- iso-butoxybenzoic acids were measured using the combustion calorimetry. Standard molar enthalpies of vaporization and sublimation were derived from the vapor pressure temperature dependencies measured by the transpiration method. Molar enthalpies of the solid state phase transitions were measured by the DSC. Thermodynamic data on alkoxy substituted benzoic acids available in the literature were collected and combined with own experimental results. This data set on alkoxybenzoic acids was evaluated by using quantum-chemical and group-additivity methods.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C11H14O3	4-iso-butoxybenzoic acid
5	C11H14O3	2-iso-butoxybenzoic acid
6	C11H14O3	3-iso-butoxybenzoic acid
7	C8H8O3	2-methoxybenzoic acid
8	C11H14O3	4-butoxybenzoic 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	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1		Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	4	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal	Crystal	Pycnometric method	1
POMD	4	Normal melting temperature, K ; Crystal 1		Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	4	Triple point temperature, K ; Crystal 2		Crystal 2 Crystal 1 Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2		Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	4	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	VISOBS	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2	Crystal 2 Gas	Transpiration method	19
POMD	4	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2	Crystal 2 Gas	Transpiration method	20
POMD	5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Pycnometric method	1
POMD	5	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	25
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	Mass density, kg/m3 ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal	Crystal	Pycnometric method	1
POMD	6	Normal melting temperature, K ; Crystal		Crystal Liquid Air at 1 atmosphere	VISOBS	1
POMD	6	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	16
POMD	7	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	13
POMD	8	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	11
RXND	5 1 2 3	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1
RXND	6 1 2 3	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1
RXND	4 1 2 3	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Thermochimica Acta

Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study

Jakubczyk, M.[Michal], Sporzynski, A.[Andrzej], Emel'yanenko, V. N.[Vladimir N.], Varfolomeev, M. A.[Mikhail A.], Verevkin, S. P.[Sergey P.]

ABSTRACT