Chemical Properties of Pregn-4-ene-3,20-dione,11beta,17alpha,21-trihydroxy-,21 acetate (CAS 61376-87-2)

InChI

InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3

InChI Key

ALEXXDVDDISNDU-UHFFFAOYSA-N

Formula

C23H32O6

SMILES

CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C

Molecular Weight¹

404.50

CAS

61376-87-2

• 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[414.89; 1174.99]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.74889e+02
Coefficient B			3.24206e+00
Coefficient C			-2.93154e-03
Coefficient D			1.13936e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.89	J/mol×K	273.00	Calculated Property
Cp,gas	555.62	J/mol×K	353.78	Calculated Property
Cp,gas	673.88	J/mol×K	434.56	Calculated Property
Cp,gas	773.26	J/mol×K	515.33	Calculated Property
Cp,gas	857.37	J/mol×K	596.11	Calculated Property
Cp,gas	929.81	J/mol×K	676.89	Calculated Property
Cp,gas	994.19	J/mol×K	757.67	Calculated Property
Cp,gas	1054.12	J/mol×K	838.44	Calculated Property
Cp,gas	1113.18	J/mol×K	919.22	Calculated Property
Cp,gas	1174.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pregn-4-ene-3,20-dione,11beta,17alpha,21-trihydroxy-,21 acetate.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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