Chemical Properties of 22-Ketocholesterol

InChI

InChI=1S/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3

InChI Key

ZJIBAMHOAQWYSE-UHFFFAOYSA-N

Formula

C27H44O2

SMILES

CC(C)CCC(=O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

Molecular Weight¹

400.64

• 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	0.7057		Relay (1.0) Calculated Property
ΔfG°	74.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-614.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.82	kJ/mol	Joback Calculated Property
ΔvapH°	146.50	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-5.95		Relay (1.0) Calculated Property
logPoct/wat	6.568		Crippen Calculated Property
McVol	350.990	ml/mol	McGowan Calculated Property
Pc	1124.57	kPa	Joback Calculated Property
Inp	[3255.00; 3255.00]
Inp	3255.00		NIST
Inp	3255.00		NIST
Tboil	692.74	K	Relay (1.0) Calculated Property
Tc	974.21	K	Relay (1.0) Calculated Property
Tfus	450.64	K	Relay (1.0) Calculated Property
Vc	1.245	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1350.21; 1561.21]	J/mol×K	[1001.25; 1230.78]
Cp,gas	1350.21	J/mol×K	1001.25	Joback Calculated Property
Cp,gas	1381.73	J/mol×K	1039.50	Joback Calculated Property
Cp,gas	1414.24	J/mol×K	1077.76	Joback Calculated Property
Cp,gas	1448.09	J/mol×K	1116.01	Joback Calculated Property
Cp,gas	1483.64	J/mol×K	1154.27	Joback Calculated Property
Cp,gas	1521.23	J/mol×K	1192.52	Joback Calculated Property
Cp,gas	1561.21	J/mol×K	1230.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 22-Ketocholesterol.

Sources

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

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