ABSTRACT

The solubility of complex triterpenes Lup-20(29)-ene-3b,28-diol (betulin) and (8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (estrone) in numerous common solvents were determined by combined thermal gravimetry and digital thermal analysis (TGA/ DTA). The measurements were conducted at atmospheric pressure and within the temperature range of T = (293.2 to 328.2) K. Melting point and enthalpy of fusion data of the solutes considered were also determined by DTA/TGA. The measured values were modelled using the Non-Random Two Liquid (NRTL) and Tsuboka Katayma modified Wilson activity coefficient models which incorporated polynomial temperature dependence. The models provided a very good correlation of the experimental values in most cases.

Compounds

#	Formula	Name
1	C9H20O	nonan-1-ol
2	C5H12O	pentan-1-ol
3	C2H3N	acetonitrile
4	C2H7NO	2-aminoethan-1-ol
5	C12H26	dodecane
6	C4H10O	butan-2-ol
7	C3H7NO	dimethylformamide
8	C8H18	octane
9	C8H18O	octan-1-ol
10	C5H9NO2	N-formylmorpholine
11	C16H34	hexadecane
12	C5H9NO	N-methylpyrrolidone
13	H2O	water
14	C30H50O2	betulin
15	C18H22O2	3-hydroxy-1,3,5(10)-estratrien-17-one
16	C27H42O3	Diosgenin

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	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	11	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	12	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	13	Refractive index (Na D-line) ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Standard Abbe refractometry	1
POMD	14	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	14	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	15	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	15	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	2 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	3 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	5 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	6 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	7 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	9 14	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	14 11	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	14 12	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	14 13	Mole fraction - 14 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 14	Gravimetric	8
POMD	15 1	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 2	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 4	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 3	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 5	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 6	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 7	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 8	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 13	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 9	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 10	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 11	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	15 12	Mole fraction - 15 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 15	Gravimetric	8
POMD	2 16	Mole fraction - 16 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 16	Gravimetric	8

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K

Moodley, K.[Kuveneshan], Rarey, J.[Jurgen], Ramjugernath, D.[Deresh]

ABSTRACT