Chemical Properties of 3«alpha»,21-dihydroxy-5«beta»-pregnane-11,20-dione (CAS 566-03-0)

InChI

InChI=1S/C21H32O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h12-16,19,22H,3-11H2,1-2H3,(H,24,25)/t12-,13-,14-,15?,16?,19?,20+,21-/m0/s1

InChI Key

JJLCXWVYRSJIRB-LOJQVEHYSA-N

Formula

C21H32O4

SMILES

CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2CC(=O)O

Molecular Weight¹

348.48

CAS

566-03-0

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1111.38; 1307.14]	J/mol×K	[1015.70; 1256.58]
Cp,gas	1111.38	J/mol×K	1015.70	Joback Calculated Property
Cp,gas	1139.92	J/mol×K	1055.85	Joback Calculated Property
Cp,gas	1169.64	J/mol×K	1095.99	Joback Calculated Property
Cp,gas	1200.87	J/mol×K	1136.14	Joback Calculated Property
Cp,gas	1233.97	J/mol×K	1176.29	Joback Calculated Property
Cp,gas	1269.27	J/mol×K	1216.43	Joback Calculated Property
Cp,gas	1307.14	J/mol×K	1256.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,21-dihydroxy-5«beta»-pregnane-11,20-dione.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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