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-/m1/s1

InChI Key

LNGLEOIUQBVRRY-MBUZSMHSSA-N

Formula

C27H44O2

SMILES

CC(C)CCCC(C)[C@H]1CCC2C3CC(=O)C4CC(=O)CC[C@]4(C)C3CC[C@@]21C

Molecular Weight¹

400.65

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.32	kJ/mol	Joback Calculated Property
ΔvapH°	119.24	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.65		Relay (1.0) Calculated Property
logPoct/wat	6.856		Crippen Calculated Property
McVol	350.990	ml/mol	McGowan Calculated Property
Inp	[3345.00; 3345.00]
Inp	3345.00		NIST
Inp	3345.00		NIST
Tboil	687.33	K	Relay (1.0) Calculated Property
Tfus	423.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[471.07; 1374.10]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.60897e+02
Coefficient B			3.30400e+00
Coefficient C			-2.51120e-03
Coefficient D			8.42200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	471.07	J/mol×K	273.00	Calculated Property
Cp,gas	630.98	J/mol×K	353.78	Calculated Property
Cp,gas	769.77	J/mol×K	434.56	Calculated Property
Cp,gas	890.13	J/mol×K	515.33	Calculated Property
Cp,gas	994.70	J/mol×K	596.11	Calculated Property
Cp,gas	1086.16	J/mol×K	676.89	Calculated Property
Cp,gas	1167.17	J/mol×K	757.67	Calculated Property
Cp,gas	1240.38	J/mol×K	838.44	Calculated Property
Cp,gas	1308.47	J/mol×K	919.22	Calculated Property
Cp,gas	1374.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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