Chemical Properties of 3«alpha»,17«alpha»,21-trihydroxy-5«alpha»-pregnane-11,20-dione

InChI

InChI=1S/C19H28O5/c20-9-17(23)19(24)6-5-13-14-3-1-10-7-11(21)2-4-12(10)18(14)16(22)8-15(13)19/h10-15,18,20-21,24H,1-9H2/t10-,11+,12?,13?,14?,15?,18?,19+/m1/s1

InChI Key

OHOZNBWGXNMTTI-GCSXCLADSA-N

Formula

C19H28O5

SMILES

O=C1CC2C(CCC2(O)C(=O)CO)C2CCC3CC(O)CCC3C12

Molecular Weight¹

336.42

• 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°	-406.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-948.18	kJ/mol	Joback Calculated Property
ΔfusH°	38.37	kJ/mol	Joback Calculated Property
ΔvapH°	117.04	kJ/mol	Joback Calculated Property
log10WS	-2.48		Crippen Calculated Property
logPoct/wat	1.081		Crippen Calculated Property
McVol	255.880	ml/mol	McGowan Calculated Property
Pc	2246.13	kPa	Joback Calculated Property
Inp	[3030.00; 3030.00]
Inp	3030.00		NIST
Inp	3030.00		NIST
Tboil	1062.22	K	Joback Calculated Property
Tc	1300.50	K	Joback Calculated Property
Tfus	665.60	K	Joback Calculated Property
Vc	0.952	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1037.83; 1166.47]	J/mol×K	[1062.22; 1300.50]
Cp,gas	1037.83	J/mol×K	1062.22	Joback Calculated Property
Cp,gas	1058.28	J/mol×K	1101.93	Joback Calculated Property
Cp,gas	1078.85	J/mol×K	1141.65	Joback Calculated Property
Cp,gas	1099.75	J/mol×K	1181.36	Joback Calculated Property
Cp,gas	1121.17	J/mol×K	1221.07	Joback Calculated Property
Cp,gas	1143.34	J/mol×K	1260.79	Joback Calculated Property
Cp,gas	1166.47	J/mol×K	1300.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,17«alpha»,21-trihydroxy-5«alpha»-pregnane-11,20-dione.

Sources

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

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