Chemical Properties of 6-Ketocholestan-3-one

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3/t18?,20?,21-,22?,23?,24?,26-,27-/m0/s1

InChI Key

LNGLEOIUQBVRRY-VZRDNAIESA-N

Formula

C27H44O2

SMILES

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

Molecular Weight¹

400.64

• 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°	74.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-656.71	kJ/mol	Joback Calculated Property
ΔfusH°	30.32	kJ/mol	Joback Calculated Property
ΔvapH°	80.70	kJ/mol	Joback Calculated Property
log10WS	-7.09		Crippen Calculated Property
logPoct/wat	6.856		Crippen Calculated Property
McVol	350.990	ml/mol	McGowan Calculated Property
Pc	1048.69	kPa	Joback Calculated Property
Inp	[3345.00; 3345.00]
Inp	3345.00		NIST
Inp	3345.00		NIST
Tboil	986.70	K	Joback Calculated Property
Tc	1228.34	K	Joback Calculated Property
Tfus	589.73	K	Joback Calculated Property
Vc	1.331	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1363.35; 1569.48]	J/mol×K	[986.70; 1228.34]
Cp,gas	1363.35	J/mol×K	986.70	Joback Calculated Property
Cp,gas	1395.93	J/mol×K	1026.97	Joback Calculated Property
Cp,gas	1428.78	J/mol×K	1067.25	Joback Calculated Property
Cp,gas	1462.22	J/mol×K	1107.52	Joback Calculated Property
Cp,gas	1496.60	J/mol×K	1147.79	Joback Calculated Property
Cp,gas	1532.24	J/mol×K	1188.06	Joback Calculated Property
Cp,gas	1569.48	J/mol×K	1228.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Ketocholestan-3-one.

Sources

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

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