Chemical Properties of Estra-1,3,5(10)-trien-3-ol, 16,17-epoxy-, (16«beta»,17«beta»)- (CAS 472-57-1)

Estra-1,3,5(10)-trien-3-ol, 16,17-epoxy-, (16«beta»,17«beta»)-

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InChI
InChI=1S/C18H22O2/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16-17(18)20-16/h3,5,8,13-17,19H,2,4,6-7,9H2,1H3
InChI Key
XPXOJYZDBJGFEI-UHFFFAOYSA-N
Formula
C18H22O2
SMILES
CC12CCC3c4ccc(O)cc4CCC3C1CC1OC12
Molecular Weight1
270.37
CAS
472-57-1
Other Names
  • 1,3,5(10)-Oestratrien-3-ol, 16«beta»,17«beta»-epoxy, TFA
Sources

Physical Properties

Property Value Unit Source
Δf 184.81 kJ/mol Joback Calculated Property
Δfgas -233.34 kJ/mol Joback Calculated Property
Δfus 38.17 kJ/mol Joback Calculated Property
Δvap 74.01 kJ/mol Joback Calculated Property
logPoct/wat 3.63 Crippen Calculated Property
Pc 2522.65 kPa Joback Calculated Property
Tboil 768.33 K Joback Calculated Property
Tc 1019.88 K Joback Calculated Property
Tfus 557.03 K Joback Calculated Property
Vc 0.75 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 694.05 J/mol×K 768.33 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Estradiol. «alpha»-Estradiol. Estriol. Epiestriol. Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17.beta.)-. Estradiol Valerate. Estradiol cypionate. Estra-1,3,5(10)-triene, 3,17-dimethoxy-, (17.beta.)-. (17«alpha»)-3-Methoxyestra-1,3,5(10)-trien-17-ol. Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17«beta»)-. 1,3,5(10)-Oestratrien-17«alpha»-ol, 3-methoxy. 3,17Beta-dihydroxy-1,3,5(10)estratrien-16beta-ylacetic acid lactone. Estra-1,3,5(10)-triene-3,15,17-triol, (15«alpha»,17«beta»)-. Ethinyl estradiol. 17Alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol.

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