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

17.alpha.-ethynylestradiol, 3-butyrate

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InChI
InChI=1S/C24H30O3/c1-4-6-22(25)27-17-8-10-18-16(15-17)7-9-20-19(18)11-13-23(3)21(20)12-14-24(23,26)5-2/h2,8,10,15,19-21,26H,4,6-7,9,11-14H2,1,3H3
InChI Key
FIPNBJWTSLURCK-UHFFFAOYSA-N
Formula
C24H30O3
SMILES
C#CC1(O)CCC2C3CCc4cc(OC(=O)CCC)ccc4C3CCC21C
Molecular Weight1
366.49
Sources

Physical Properties

Property Value Unit Source
Δf 228.33 kJ/mol Joback Calculated Property
Δfgas -234.35 kJ/mol Joback Calculated Property
Δfus 40.78 kJ/mol Joback Calculated Property
Δvap 95.47 kJ/mol Joback Calculated Property
logPoct/wat 4.61 Crippen Calculated Property
Pc 1637.78 kPa Joback Calculated Property
Tboil 963.65 K Joback Calculated Property
Tc 1197.65 K Joback Calculated Property
Tfus 677.75 K Joback Calculated Property
Vc 1.13 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1047.89 J/mol×K 963.65 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

17.alpha.-ethynylestradiol, 3-propionate. 17.alpha.-ethynylestradiol, 3-acetate. 17.alpha.-ethynylestradiol, 3-formate. Mestranol. Ethinyl estradiol. Estradiol dipropionate. Estradiol dipropionate. 17Alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol. 3,17Beta-diacetoxyestra-1,3,5(10)-triene. Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17«beta»)-. (17«alpha»)-3-Methoxyestra-1,3,5(10)-trien-17-ol. 1,3,5(10)-Oestratrien-17«alpha»-ol, 3-methoxy. Estra-1,3,5(10)-triene, 3,17-dimethoxy-, (17.beta.)-. «alpha»-Estradiol, bis(trifluoroacetate). Estra-1,3,5(10)-triene-3,17-diol (17«beta»)-, bis(trifluoroacetate).

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