ABSTRACT

The article deals with measuring the densities of phenol, acetanilide, benzamide, benzoic acid, phenacetin, i-(acetylamino)-benzoic acid, i-hydroxy-benzamide, and i-acetaminophen (where i = 1, 2, 3) in 1-octanol in the wide concentration interval at T = 298.15 K. It also concerns the evaluation of apparent molar volumes and partial molar volumes at infinite dilution, V0 2 as well as comparative analysis of the free volumes per molecule in the octanolic solutions, Vfree 2 , and in the crystal lattices, Vfree 2 (cr), from the nature and position of the substitutes. Also described is the evaluation of the increments of V0 2 and Vfree 2 for the unsubstituted molecules and isomers and the methods to obtain partial molar volumes for various functional groups at infinite dilution in 1-octanol at T = 298.15 K. Also considered is the limiting partial molar volume of the solutes in terms of the scaled particle theory.

Compounds

#	Formula	Name
1	C9H9NO3	2-acetamidobenzoic acid
2	C9H9NO3	3-(acetylamino)benzoic acid
3	C9H9NO3	4-acetamidobenzoic acid
4	C8H9NO2	N-(2-hydroxyphenyl)ethanamide
5	C8H9NO2	3-acetamidophenol
6	C8H9NO2	N-acetyl-p-aminophenol
7	C7H7NO2	2-hydroxybenzamide
8	C7H7NO2	3-hydroxy-benzamide
9	C7H7NO2	4-hydroxybenzamide
10	C10H13NO2	N-(4-ethoxyphenyl)ethanamide
11	C8H9NO	N-phenylethanamide
12	C7H6O2	benzoic acid
13	C7H7NO	benzamide
14	C6H6O	phenol
15	C8H18O	octan-1-ol

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	15	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Vibrating tube method	1
POMD	1 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 1; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	10
POMD	15 2	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 2; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	18
POMD	15 3	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 3; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	15
POMD	15 4	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 4; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	12
POMD	15 5	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 5; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	10
POMD	6 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 6; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	18
POMD	7 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 7; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	10
POMD	15 8	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 8; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	12
POMD	15 9	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 9; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	17
POMD	10 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 10; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	13
POMD	11 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 11; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	13
POMD	12 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 12; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	10
POMD	13 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 13; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	10
POMD	14 15	Mass density, kg/m3 ; Liquid	Molality, mol/kg - 14; Liquid	Pressure, kPa; Liquid Temperature, K; Liquid	Liquid	Vibrating tube method	10

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Partial molar volumes of some drug and pro-drug substances in 1-octanol at T = 298.15 K

Manin, A. N.[Alex N.], Shmukler, L. E.[Liudmila E.], Safonova, L. P.[Liubov P.], Perlovich, G. L.[German L.]

ABSTRACT