Chemical Properties of Pregn-4-ene-3,20-dione, 11-hydroxy-, (11«alpha»)- (CAS 80-75-1)

InChI

InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m1/s1

InChI Key

BFZHCUBIASXHPK-FVCOPRDSSA-N

Formula

C21H30O3

SMILES

CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C

Molecular Weight¹

330.46

CAS

80-75-1

Other Names

• Pregn-4-ene-3,20-dione, 11«alpha»-hydroxy-
• U 0384
• 11«alpha»-Hydroxyprogesterone
• 4-Pregnen-11«alpha»-ol-3,20-dione
• Progesterone, 11«alpha»-hydroxy-
• (11«alpha»)-11-Hydroxypregn-4-ene-3,20-dione
• 11-«alpha»-hydroxypregn-4-ene-3,20-dione

• 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

Property	Value	Unit	Source
ΔfusH°	28.83	kJ/mol	Joback Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.694		Crippen Calculated Property
McVol	268.020	ml/mol	McGowan Calculated Property
Inp	[3104.00; 3336.70]
Inp	3336.70		NIST
Inp	3336.70		NIST
Inp	3104.00		NIST
Tfus	450.86	K	Relay (1.0) Calculated Property

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	[347.55; 1037.70]	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			-2.53780e+02
Coefficient B			2.78096e+00
Coefficient C			-2.35434e-03
Coefficient D			8.64860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	347.55	J/mol×K	273.00	Calculated Property
Cp,gas	473.69	J/mol×K	353.78	Calculated Property
Cp,gas	581.08	J/mol×K	434.56	Calculated Property
Cp,gas	672.46	J/mol×K	515.33	Calculated Property
Cp,gas	750.57	J/mol×K	596.11	Calculated Property
Cp,gas	818.14	J/mol×K	676.89	Calculated Property
Cp,gas	877.90	J/mol×K	757.67	Calculated Property
Cp,gas	932.59	J/mol×K	838.44	Calculated Property
Cp,gas	984.94	J/mol×K	919.22	Calculated Property
Cp,gas	1037.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pregn-4-ene-3,20-dione, 11-hydroxy-, (11«alpha»)-.

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.
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