Chemical Properties of 5-«alpha»-Pregnan-3-«beta»,20-«alpha»-diol, TFA

5-«alpha»-Pregnan-3-«beta»,20-«alpha»-diol, TFA

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InChI
InChI=1S/C25H34F6O4/c1-13(34-20(32)24(26,27)28)17-6-7-18-16-5-4-14-12-15(35-21(33)25(29,30)31)8-10-22(14,2)19(16)9-11-23(17,18)3/h13-19H,4-12H2,1-3H3/t13-,14+,15+,16?,17-,18?,19?,22+,23-/m0/s1
InChI Key
ZYWWYWQPOLCWDY-ZBNPBITDSA-N
Formula
C25H34F6O4
SMILES
CC(OC(=O)C(F)(F)F)C1CCC2C3CCC4CC(OC(=O)C(F)(F)F)CCC4(C)C3CCC12C
Molecular Weight1
512.53
Sources

Physical Properties

Property Value Unit Source
Δf -1333.16 kJ/mol Joback Calculated Property
Δfgas -2038.85 kJ/mol Joback Calculated Property
Δfus 39.94 kJ/mol Joback Calculated Property
Δvap 78.65 kJ/mol Joback Calculated Property
logPoct/wat 6.61 Crippen Calculated Property
Pc 1009.73 kPa Joback Calculated Property
Tboil 942.81 K Joback Calculated Property
Tc 1159.83 K Joback Calculated Property
Tfus 594.21 K Joback Calculated Property
Vc 1.34 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1297.92 J/mol×K 942.81 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 2
>CH- 1
-CH3 3
-F 6
>C< 2
>C< (ring) 2
>C=O (nonring) 2
>CH- (ring) 6
-CH2- (ring) 9

Similar Compounds

5-«alpha»-Pregnan-3-«alpha»,20-«beta»-diol, TFA. 5-«beta»-Pregnan-3-«beta»,20-«alpha»-diol, TFA. 5-«beta»-Pregnan-3-«alpha»,20-«alpha»-diol, TFA. 5-«alpha»-Pregnan-3-«beta»,20-«beta»-diol, TFA. 5-«beta»-Pregnan-3-«beta»,20-«beta»-diol, TFA. 5«beta»-Pregnane-3«alpha»,20«alpha»-diol, bis(trifluoroacetate). Pregnanediol, TFA. 5-«alpha»-Pregnan-3-«alpha»,20-«alpha»-diol, TFA. Borneol, trifluoroacetate. 5-«alpha»-Androstan-3-«alpha»,17-«alpha»-diol, TFA. 5-«alpha»-Androstan-3-«beta»,17-«alpha»-diol, TFA. 5«alpha»-Androstane-3«beta»,17«beta»-diol, bis(trifluoroacetate). 5-«alpha»-Androstan-3-«beta»,17-«beta»-diol, TFA. 5-«beta»-Androstan-3-«beta»,17-«alpha»-diol, TFA. 5-«beta»-Androstan-3-«beta»,17-«beta»-diol, TFA.

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