Chemical Properties of Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17.beta.)- (CAS 302-76-1)

Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17.beta.)-

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InChI
InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15?,16?,17?,18?,19-/m1/s1
InChI Key
JXQJDYXWHSVOEF-PHDXLQKJSA-N
Formula
C19H26O2
SMILES
CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
Molecular Weight1
286.41
CAS
302-76-1
Other Names
  • 17-Methylestradiol
  • 17-«alpha»-methyloestradiol-17-beta
  • 17«alpha»-Methylestradiol
  • Estra-1,3,5(10)-triene-3,17«beta»-diol, 17-methyl-
  • Methylestradiol
Sources

Physical Properties

Property Value Unit Source
Δf 52.09 kJ/mol Joback Calculated Property
Δfgas -344.09 kJ/mol Joback Calculated Property
Δfus 28.24 kJ/mol Joback Calculated Property
Δvap 87.68 kJ/mol Joback Calculated Property
logPoct/wat 4.00 Crippen Calculated Property
Pc 2448.32 kPa Joback Calculated Property
Tboil 858.48 K Joback Calculated Property
Tc 1096.31 K Joback Calculated Property
Tfus 601.47 K Joback Calculated Property
Vc 0.83 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 804.91 J/mol×K 858.48 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=CH- (ring) 3
-OH (alcohol) 1
=C< (ring) 3
>C< (ring) 2
-CH3 2
>CH- (ring) 3
-OH (phenol) 1
-CH2- (ring) 6

Similar Compounds

Estradiol. «alpha»-Estradiol. 17Alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol. Ethinyl estradiol. Epiestriol. Estriol. Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17«beta»)-. 1,3,5(10)-Oestratrien-17«alpha»-ol, 3-methoxy. (17«alpha»)-3-Methoxyestra-1,3,5(10)-trien-17-ol. 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»)-. Estra-1,3,5(10)-triene, 3,17-dimethoxy-, (17.beta.)-. Mestranol. 1,3,5(10)-Oestratrien-17«alpha»-ol. Estra-1,3,5(10)-trien-17«beta»-ol.

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