ABSTRACT

The solubility at solid-liquid equilibrium (SLE) has been determined for roflumilast (3-(cyclopropylmethoxy)-{N}-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)- benzamide) in eight solvents and maraviroc (4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl- 5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]- cyclohexane-1-carboximidic acid) in nine solvents. Thermal gravimetric analysis with differential thermal analysis was used to obtain compositions at saturation in the temperature range of T = (278.2-323.2) K and at atmospheric pressure. The melting temperatures and enthalpies of fusion of the two solutes were also determined experimentally using a digital scanning calorimeter. The SLE data were adequately correlated by the non-random two-liquid model.

Compounds

#	Formula	Name
1	C2H6O	ethanol
2	C3H8O	propan-1-ol
3	C4H10O	butan-1-ol
4	C4H8O	butanone
5	C5H10O	pentan-2-one
6	C2H6OS	dimethyl sulfoxide
7	C3H7NO	dimethylformamide
8	H2O	water
9	C6H12	cyclohexane
10	C7H6O2	benzoic acid
11	C17H14Cl2F2N2O3	roflumilast
12	C29H41F2N5O	maraviroc

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	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	2	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	3	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	4	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	5	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	6	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	7	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	8	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	9	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	10	Triple point temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	10	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	11	Triple point temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	11	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	12	Triple point temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	12	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	11 1	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	11 2	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	11 3	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	11 4	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	11 5	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	11 6	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	11 7	Mole fraction - 11 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 11	gravimetric	10
POMD	12 1	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 2	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 3	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 4	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 5	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 8	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 6	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	12 7	Mole fraction - 12 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 12	gravimetric	10
POMD	10 9	Mole fraction - 10 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 10	gravimetric	10

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

Solubility Data for Roflumilast and Maraviroc in Various Solvents between T = (278.2-323.2) K

Moodley, K.[Kuveneshan], Ramjugernath, D.[Deresh]

ABSTRACT