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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	22.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-497.19	kJ/mol	Joback Calculated Property
ΔfusH°	23.91	kJ/mol	Joback Calculated Property
ΔvapH°	70.62	kJ/mol	Joback Calculated Property
log10WS	-5.06		Crippen Calculated Property
logPoct/wat	4.803		Crippen Calculated Property
McVol	266.450	ml/mol	McGowan Calculated Property
Pc	1600.00	kPa	Joback Calculated Property
Inp	[2630.00; 2630.00]
Inp	2630.00		NIST
Inp	2630.00		NIST
Tboil	836.35	K	Joback Calculated Property
Tc	1084.99	K	Joback Calculated Property
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
Vc	1.006	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[943.85; 1113.51]	J/mol×K	[836.35; 1084.99]
Cp,gas	943.85	J/mol×K	836.35	Joback Calculated Property
Cp,gas	971.72	J/mol×K	877.79	Joback Calculated Property
Cp,gas	999.25	J/mol×K	919.23	Joback Calculated Property
Cp,gas	1026.83	J/mol×K	960.67	Joback Calculated Property
Cp,gas	1054.81	J/mol×K	1002.11	Joback Calculated Property
Cp,gas	1083.58	J/mol×K	1043.55	Joback Calculated Property
Cp,gas	1113.51	J/mol×K	1084.99	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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