Chemical Properties of 11Beta,17alpha-dihydroxy-2beta,21-diacetoxypregn-4-ene-3,20-dione (CAS 96893-42-4)

InChI

InChI=1S/C25H34O8/c1-13(26)32-12-21(30)25(31)8-7-17-16-6-5-15-9-18(28)20(33-14(2)27)11-23(15,3)22(16)19(29)10-24(17,25)4/h9,16-17,19-20,22,29,31H,5-8,10-12H2,1-4H3/t16?,17?,19-,20-,22?,23-,24-,25-/m1/s1

InChI Key

OSXMUKKFZOIHEW-IOUZFNPMSA-N

Formula

C25H34O8

SMILES

CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C(OC(C)=O)CC4(C)C3C(O)CC21C

Molecular Weight¹

462.53

CAS

96893-42-4

• 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).
• 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	[1507.45; 1936.51]	J/mol×K	[1228.58; 1510.72]
Cp,gas	1507.45	J/mol×K	1228.58	Joback Calculated Property
Cp,gas	1563.07	J/mol×K	1275.60	Joback Calculated Property
Cp,gas	1624.15	J/mol×K	1322.63	Joback Calculated Property
Cp,gas	1691.36	J/mol×K	1369.65	Joback Calculated Property
Cp,gas	1765.38	J/mol×K	1416.67	Joback Calculated Property
Cp,gas	1846.87	J/mol×K	1463.70	Joback Calculated Property
Cp,gas	1936.51	J/mol×K	1510.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 11Beta,17alpha-dihydroxy-2beta,21-diacetoxypregn-4-ene-3,20-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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