ABSTRACT

The solubility of sorafenib free base (SFB) and sorafenib tosylate (ST) in five mono-solvents and binary solvents of 2-propanol + 1, 4-dioxane was measured over the temperature ranged from 283.15 K to 333.15 K by using a UV spectroscopy method. The solubility of SFB and ST in different mono-solvents increases with increasing temperature, while in binary solvents, the solubility shows the maximum value at 0.50 and 0.75 2-propanol molar fraction for SFB and ST, respectively. The Apelblat model and the CNIBS/R-K model were applied to correlate the solubility data, which shows that the two selected thermodynamic models could give satisfactory results. Moreover, mixing thermodynamic properties of enthalpy, entropy, and Gibbs free energy of SFB and ST were obtained based on NRTL model for further understanding of the mixing behavior.

Compounds

#	Formula	Name
1	C21H16ClF3N4O3	sorafenib
2	C28H24ClF3N4O6S	sorafenib tosylate
3	C3H8O	propan-1-ol
4	C3H8O	propan-2-ol
5	C4H10O	butan-1-ol
6	C4H10O	2-methyl-1-propanol
7	C5H12O	pentan-1-ol
8	C4H8O2	1,4-dioxane

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	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	3 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	UV spectroscopy	6
POMD	4 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	UV spectroscopy	6
POMD	5 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	UV spectroscopy	6
POMD	6 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	UV spectroscopy	6
POMD	7 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	UV spectroscopy	6
POMD	3 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectroscopy	6
POMD	4 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectroscopy	6
POMD	5 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectroscopy	6
POMD	6 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectroscopy	6
POMD	7 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectroscopy	6
POMD	4 8 1	Mole fraction - 1 ; Liquid	Temperature, K; Liquid Solvent: Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 1	UV spectroscopy	60
POMD	4 8 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid Solvent: Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectroscopy	60

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility Correlation and Thermodynamic Analysis of Sorafenib Free Base and Sorafenib Tosylate in Monosolvents and Binary Solvent Mixtures

Jiang, S.[Shuang], Qin, Y.[Yujia], Wu, S.[Songgu], Xu, S.[Shijie], Li, K.[Kangli], Yang, P.[Peng], Zhao, K.[Kaifei], Lin, L.[Lanlan], Gong, J.[Junbo]

ABSTRACT