Chemical Properties of Cholestan-3-one, (5«beta»)- (CAS 601-53-6)

InChI

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m0/s1

InChI Key

PESKGJQREUXSRR-GPWPMFNDSA-N

Formula

C27H46O

SMILES

CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

Molecular Weight¹

386.65

CAS

601-53-6

Other Names

• Coprostan-3-one
• 5«beta»-Cholestan-3-one
• Coprostanone
• 5B-Cholestan-3-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°	30.81	kJ/mol	Joback Calculated Property
ΔvapH°	121.13	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.68		Relay (1.0) Calculated Property
logPoct/wat	7.677		Crippen Calculated Property
McVol	349.420	ml/mol	McGowan Calculated Property
Inp	[3057.00; 3075.00]
Inp	3075.00		NIST
Inp	3057.00		NIST
Tboil	685.48	K	Relay (1.0) Calculated Property
Tfus	387.24	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1308.23; 1505.52]	J/mol×K	[919.08; 1150.77]
Cp,gas	1308.23	J/mol×K	919.08	Joback Calculated Property
Cp,gas	1340.09	J/mol×K	957.70	Joback Calculated Property
Cp,gas	1371.92	J/mol×K	996.31	Joback Calculated Property
Cp,gas	1404.05	J/mol×K	1034.93	Joback Calculated Property
Cp,gas	1436.81	J/mol×K	1073.54	Joback Calculated Property
Cp,gas	1470.52	J/mol×K	1112.16	Joback Calculated Property
Cp,gas	1505.52	J/mol×K	1150.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholestan-3-one, (5«beta»)-.

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.
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