Chemical Properties of 17.alpha.-ethynylestradiol, 3-formate

17.alpha.-ethynylestradiol, 3-formate

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InChI
InChI=1S/C21H24O3/c1-3-21(23)11-9-19-18-6-4-14-12-15(24-13-22)5-7-16(14)17(18)8-10-20(19,21)2/h1,5,7,12-13,17-19,23H,4,6,8-11H2,2H3
InChI Key
PJRWMJBAAOIMHI-UHFFFAOYSA-N
Formula
C21H24O3
SMILES
C#CC1(O)CCC2C3CCc4cc(OC=O)ccc4C3CCC21C
Molecular Weight1
324.41
Sources

Physical Properties

Property Value Unit Source
Δf 232.47 kJ/mol Joback Calculated Property
Δfgas -145.43 kJ/mol Joback Calculated Property
Δfus 33.70 kJ/mol Joback Calculated Property
Δvap 88.77 kJ/mol Joback Calculated Property
logPoct/wat 3.44 Crippen Calculated Property
Pc 2119.73 kPa Joback Calculated Property
Tboil 889.80 K Joback Calculated Property
Tc 1125.71 K Joback Calculated Property
Tfus 636.01 K Joback Calculated Property
Vc 0.97 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 855.56 J/mol×K 889.8 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Mestranol. 17.alpha.-ethynylestradiol, 3-acetate. 17.alpha.-ethynylestradiol, 3-propionate. 17.alpha.-ethynylestradiol, 3-butyrate. Ethinyl estradiol. 17Alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol. 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)-triene, 3,17-dimethoxy-, (17.beta.)-. Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17.beta.)-. Estradiol benzoate. 3,17Beta-diacetoxyestra-1,3,5(10)-triene. 17.beta.-Oestradiol, 3-methoxy, TMS. Estradiol dipropionate.

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