Chemical Properties of Epiestriol (CAS 547-81-9)

Epiestriol

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InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3
InChI Key
PROQIPRRNZUXQM-UHFFFAOYSA-N
Formula
C18H24O3
SMILES
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
Molecular Weight1
288.38
CAS
547-81-9
Other Names
  • 16-Epiestratriol
  • 16-epi-Estriol
  • 16«beta»,17«beta»-Estriol
  • 16«beta»-Hydroxyestradiol
  • 3,16«beta»,17«beta»-Estriol
  • Actriol
  • Epioestriol
  • Estra-1,3,5(10)-triene-3,16,17-triol, (16«beta»,17«beta»)-
  • Estra-1,3,5(10)-triene-3,16beta,17beta-triol
  • Estra-1,3,5(10)-triene-3,16«beta»,17«beta»-triol
  • Estriol (3,16«beta»,17«beta»)
Sources

Physical Properties

Property Value Unit Source
Δf -95.37 kJ/mol Joback Calculated Property
Δfgas -511.26 kJ/mol Joback Calculated Property
Δfus 37.11 kJ/mol Joback Calculated Property
Δvap 102.98 kJ/mol Joback Calculated Property
logPoct/wat 2.58 Crippen Calculated Property
Pc 2738.28 kPa Joback Calculated Property
Tboil 922.87 K Joback Calculated Property
Tc 1147.96 K Joback Calculated Property
Tfus 622.88 K Joback Calculated Property
Vc 0.79 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 816.84 J/mol×K 922.87 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=CH- (ring) 3
-OH (alcohol) 2
=C< (ring) 3
>C< (ring) 1
-CH3 1
>CH- (ring) 5
-OH (phenol) 1
-CH2- (ring) 5

Similar Compounds

Estriol. Estradiol. «alpha»-Estradiol. Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17.beta.)-. Estra-1,3,5(10)-trien-3-ol, 16,17-epoxy-, (16«beta»,17«beta»)-. Estra-1,3,5(10)-triene-3,15,17-triol, (15«alpha»,17«beta»)-. 1,3,5(10)-Oestratrien-17«alpha»-ol, 3-methoxy. Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17«beta»)-. (17«alpha»)-3-Methoxyestra-1,3,5(10)-trien-17-ol. Estriol, trimethyl ether. 17Alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol. Estra-1,3,5(10)-triene, 3,17-dimethoxy-, (17.beta.)-. Ethinyl estradiol. 1,3,5(10)-Oestratrien-17«alpha»-ol. Estra-1,3,5(10)-trien-17«beta»-ol.

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