Chemical Properties of 5-Pregnene-3«beta»,20«alpha»,21-triol, triacetate

InChI

InChI=1S/C27H40O6/c1-16(28)31-15-25(33-18(3)30)24-9-8-22-21-7-6-19-14-20(32-17(2)29)10-12-26(19,4)23(21)11-13-27(22,24)5/h6,20-25H,7-15H2,1-5H3/t20-,21?,22?,23?,24+,25-,26-,27-/m1/s1

InChI Key

SZFAWVIPSFYGQF-OJOUBPFUSA-N

Formula

C27H40O6

SMILES

CC(=O)OCC(OC(C)=O)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C

Molecular Weight¹

460.60

• 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	0.7380		Relay (... Calculated Property
ΔfG°	-359.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-1189.17	kJ/mol	Relay (... Calculated Property
ΔfusH°	44.01	kJ/mol	Joback Calculated Property
ΔvapH°	147.73	kJ/mol	Relay (... Calculated Property
IE	8.18	eV	Relay (... Calculated Property
log10WS	-4.92		Relay (... Calculated Property
logPoct/wat	4.992		Crippen Calculated Property
McVol	365.870	ml/mol	McGowan Calculated Property
Pc	1105.94	kPa	Joback Calculated Property
Inp	[3230.00; 3230.00]
Inp	3230.00		NIST
Inp	3230.00		NIST
Tboil	693.43	K	Relay (... Calculated Property
Tc	966.38	K	Relay (... Calculated Property
Tfus	403.42	K	Relay (... Calculated Property
Vc	1.308	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1428.63; 1650.39]	J/mol×K	[1084.51; 1330.40]
Cp,gas	1428.63	J/mol×K	1084.51	Joback Calculated Property
Cp,gas	1461.35	J/mol×K	1125.49	Joback Calculated Property
Cp,gas	1495.29	J/mol×K	1166.47	Joback Calculated Property
Cp,gas	1530.81	J/mol×K	1207.46	Joback Calculated Property
Cp,gas	1568.27	J/mol×K	1248.44	Joback Calculated Property
Cp,gas	1608.01	J/mol×K	1289.42	Joback Calculated Property
Cp,gas	1650.39	J/mol×K	1330.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Pregnene-3«beta»,20«alpha»,21-triol, triacetate.

Sources

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

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