Chemical Properties of 22-Ketocholest-3-one

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/h17-19,21-24H,6-16H2,1-5H3/t18-,19?,21?,22-,23+,24+,26+,27-/m0/s1

InChI Key

REMYDTZFJKABEJ-SGPZLPSESA-N

Formula

C27H44O2

SMILES

CC(C)CCC(=O)C(C)C1CCC2C3CCC4CC(=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	0.6372		Relay (1.0) Calculated Property
ΔfG°	68.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-626.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.41	kJ/mol	Joback Calculated Property
ΔvapH°	119.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-6.60		Relay (1.0) Calculated Property
logPoct/wat	6.856		Crippen Calculated Property
McVol	350.990	ml/mol	McGowan Calculated Property
Pc	1067.97	kPa	Joback Calculated Property
Inp	[3380.00; 3380.00]
Inp	3380.00		NIST
Inp	3380.00		NIST
Tboil	691.12	K	Relay (1.0) Calculated Property
Tc	979.03	K	Relay (1.0) Calculated Property
Tfus	424.56	K	Relay (1.0) Calculated Property
Vc	1.241	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1341.98; 1548.02]	J/mol×K	[972.75; 1210.73]
Cp,gas	1341.98	J/mol×K	972.75	Joback Calculated Property
Cp,gas	1374.06	J/mol×K	1012.41	Joback Calculated Property
Cp,gas	1406.57	J/mol×K	1052.08	Joback Calculated Property
Cp,gas	1439.87	J/mol×K	1091.74	Joback Calculated Property
Cp,gas	1474.31	J/mol×K	1131.40	Joback Calculated Property
Cp,gas	1510.24	J/mol×K	1171.06	Joback Calculated Property
Cp,gas	1548.02	J/mol×K	1210.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to 22-Ketocholest-3-one.

Sources

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

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