ABSTRACT

In this work, the solubility of 1,3-dimethylurea form I (DMUI) in seven solvents including water, 2-butanol, 2-propanol, acetone, acetonitrile, ethyl acetate and butyl acetate were measured by a synthetic method at a temperature range from (288.15 to 328.15) K at atmospheric pressure. For the temperature range investigated, the solubility of DMUI in the selected solvents increased with increasing temperature. Results of these measurements were well-correlated with the modified Apelblat equation, kh equation, van t Hoff equation and Wilson model. Besides, the thermodynamic data (i.e., Gibbs energy, enthalpy, and entropy of mixing) were calculated by using the Wilson model. The chemical potential, solvation free energy and interaction enthalpy of DMU in solution were calculated by COSMO-RS model. This model was also applied to predict DMU solubility which showed good agreement with the experimental values.

Compounds

#	Formula	Name
1	C3H8N2O	1,3-dimethylurea
2	H2O	water
3	C4H10O	butan-2-ol
4	C3H8O	propan-2-ol
5	C3H6O	acetone
6	C2H3N	acetonitrile
7	C4H8O2	ethyl acetate
8	C6H12O2	butyl ethanoate

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	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	2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	3	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	4	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	5	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	6	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	7	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	8	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Pycnometric method	1
POMD	1 2	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9
POMD	3 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9
POMD	4 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9
POMD	5 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9
POMD	6 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9
POMD	1 7	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9
POMD	1 8	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	Titration method	9

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Measurement and correlation of solubility and solution thermodynamics of 1,3-dimethylurea in different solvents from T = (288.15 to 328.15) K

Zhu, P.[Peipei], Chen, Y.[Yanxin], Zhang, M.[Meijing], Bao, Y.[Ying], Xie, C.[Chuang], Hou, B.[Baohong], Gong, J.[Junbo], Chen, W.[Wei]

ABSTRACT