Chemical Properties of 3«alpha»,17«alpha»,20«alpha»,21-tetrahydroxy-5«beta»-Pregnane-11-one

InChI

InChI=1S/C19H30O5/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/h10-15,17-18,20-21,23-24H,1-9H2/t10-,11-,12?,13?,14?,15?,17+,18?,19-/m0/s1

InChI Key

XDQNNHYIBSGLRV-HNFTYYAASA-N

Formula

C19H30O5

SMILES

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

Molecular Weight¹

338.44

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.9792		Relay (... Calculated Property
ΔfG°	-417.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-935.05	kJ/mol	Relay (... Calculated Property
ΔfusH°	37.33	kJ/mol	Joback Calculated Property
ΔvapH°	168.75	kJ/mol	Relay (... Calculated Property
IE	9.00	eV	Relay (... Calculated Property
log10WS	-2.98		Relay (... Calculated Property
logPoct/wat	0.873		Crippen Calculated Property
McVol	260.180	ml/mol	McGowan Calculated Property
Pc	2327.03	kPa	Joback Calculated Property
Inp	[3059.00; 3059.00]
Inp	3059.00		NIST
Inp	3059.00		NIST
Tboil	714.67	K	Relay (... Calculated Property
Tc	1056.72	K	Relay (... Calculated Property
Tfus	483.98	K	Relay (... Calculated Property
Vc	0.941	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1089.40; 1234.99]	J/mol×K	[1100.09; 1350.50]
Cp,gas	1089.40	J/mol×K	1100.09	Joback Calculated Property
Cp,gas	1111.84	J/mol×K	1141.83	Joback Calculated Property
Cp,gas	1134.67	J/mol×K	1183.56	Joback Calculated Property
Cp,gas	1158.16	J/mol×K	1225.30	Joback Calculated Property
Cp,gas	1182.54	J/mol×K	1267.03	Joback Calculated Property
Cp,gas	1208.06	J/mol×K	1308.77	Joback Calculated Property
Cp,gas	1234.99	J/mol×K	1350.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,17«alpha»,20«alpha»,21-tetrahydroxy-5«beta»-Pregnane-11-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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