Chemical Properties of Pregnane-3,20-dione, (5«beta»)- (CAS 128-23-4)

Pregnane-3,20-dione, (5«beta»)-

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InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m0/s1
InChI Key
XMRPGKVKISIQBV-IWQCLKLKSA-N
Formula
C21H32O2
SMILES
CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C
Molecular Weight1
316.48
CAS
128-23-4
Other Names
  • 5B-Pregnan-3,20-dione
  • 5beta-Pregnan-3,20-dione
  • 5«beta»-Dihydroprogesterone
  • 5«beta»-Pregnan-3,20-dione
  • 5«beta»-Pregnane-3,20-dione
  • NSC 82868
Sources

Physical Properties

Property Value Unit Source
Δf 22.82 kJ/mol Joback Calculated Property
Δfgas -497.19 kJ/mol Joback Calculated Property
Δfus 23.91 kJ/mol Joback Calculated Property
Δvap 70.62 kJ/mol Joback Calculated Property
logPoct/wat 4.80 Crippen Calculated Property
Pc 1600.00 kPa Joback Calculated Property
Tboil 836.35 K Joback Calculated Property
Tc 1084.99 K Joback Calculated Property
Tfus [393.00; 565.40] K Show Hide
Tfus 565.40 ± 2.00 K NIST
Tfus 393.00 ± 4.00 K NIST
Tfus 473.00 ± 4.00 K NIST
Tfus 472.00 ± 6.00 K NIST
Vc 1.01 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 943.85 J/mol×K 836.35 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>C=O (ring) 1
-CH3 3
>C< (ring) 2
>C=O (nonring) 1
>CH- (ring) 5
-CH2- (ring) 9

Similar Compounds

5«alpha»-Dihydroprogesterone. 2H-2,4a-Methanonaphthalen-8(5H)-one, 1,3,4,6,7,8a-hexahydro-1,1,5,5-tetramethyl-. trans-Isolongifolanone. 15-nor-Funebran-3-one. Cholestan-6-one, (5.alpha.)-. 15-nor-3-Gymnomitrone. (+)-(1S,3aR,7S,7aR)-2,3,3a,4,5,6,7,7a-Octahydro-7,7a-dimethyl-1-(2-methylpropanonyl)-1H-indene. Bicyclo[2.2.1]heptan-2-one, 4,7,7-trimethyl-, (1S)-. Bicyclo[2.2.1]heptan-2-one, 4,7,7-trimethyl-, (1R)-. Cedranone. 9-Cedranone. Isocamphone. 1-((1S,3aR,4S,7R,7aR)-3a,7a-Dimethyloctahydro-1H-4,7-methanoinden-1-yl)ethanone. 22-Ketocholest-3-one. SPIRO[4.5]DECAN-7-ONE, 1,8-DIMETHYL-4-(1-METHYLETHYL)-.

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