Chemical Properties of 5-Cholesten-3«beta»-ol-7-one, methyl ether

InChI

InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(30-6)16-20(27)17-25(26)29/h17-19,21-24,26H,7-16H2,1-6H3

InChI Key

YLJFYUPNPBFGPI-UHFFFAOYSA-N

Formula

C28H46O2

SMILES

COC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1

Molecular Weight¹

414.66

Other Names

• (3«beta»)-3-Methoxycholest-5-en-7-one

• 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°	35.42	kJ/mol	Joback Calculated Property
ΔvapH°	132.79	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.74		Relay (1.0) Calculated Property
logPoct/wat	7.222		Crippen Calculated Property
McVol	365.080	ml/mol	McGowan Calculated Property
Inp	[4023.20; 4023.20]
Inp	4023.20		NIST
Inp	4023.20		NIST
Tboil	685.99	K	Relay (1.0) Calculated Property
Tfus	395.84	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	[497.40; 1410.72]	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			-2.50657e+02
Coefficient B			3.38862e+00
Coefficient C			-2.61884e-03
Coefficient D			8.91600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	497.40	J/mol×K	273.00	Calculated Property
Cp,gas	659.87	J/mol×K	353.78	Calculated Property
Cp,gas	800.51	J/mol×K	434.56	Calculated Property
Cp,gas	922.15	J/mol×K	515.33	Calculated Property
Cp,gas	1027.60	J/mol×K	596.11	Calculated Property
Cp,gas	1119.68	J/mol×K	676.89	Calculated Property
Cp,gas	1201.22	J/mol×K	757.67	Calculated Property
Cp,gas	1275.02	J/mol×K	838.44	Calculated Property
Cp,gas	1343.92	J/mol×K	919.22	Calculated Property
Cp,gas	1410.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Cholesten-3«beta»-ol-7-one, methyl ether.

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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