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

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

• 5«beta»-Pregnane-3,20-dione
• 5«beta»-Dihydroprogesterone
• 5«beta»-Pregnan-3,20-dione
• NSC 82868
• 5beta-Pregnan-3,20-dione
• 5B-Pregnan-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°	23.91	kJ/mol	Joback Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	4.803		Crippen Calculated Property
McVol	266.450	ml/mol	McGowan Calculated Property
Inp	[2630.00; 2630.00]
Inp	2630.00		NIST
Inp	2630.00		NIST
Tfus	[393.00; 565.40]	K
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

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	[943.99; 1113.70]	J/mol×K	[836.55; 1085.25]
Cp,gas	943.99	J/mol×K	836.55	Joback Calculated Property
Cp,gas	971.86	J/mol×K	878.00	Joback Calculated Property
Cp,gas	999.40	J/mol×K	919.45	Joback Calculated Property
Cp,gas	1026.98	J/mol×K	960.90	Joback Calculated Property
Cp,gas	1054.97	J/mol×K	1002.35	Joback Calculated Property
Cp,gas	1083.76	J/mol×K	1043.80	Joback Calculated Property
Cp,gas	1113.70	J/mol×K	1085.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pregnane-3,20-dione, (5«beta»)-.

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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