Chemical Properties of Cholestane (CAS 481-21-0)

InChI

InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25?,26+,27-/m0/s1

InChI Key

XIIAYQZJNBULGD-BTSBFKJRSA-N

Formula

C27H48

SMILES

CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C

Molecular Weight¹

372.67

CAS

481-21-0

Other Names

• Cholestane, (5«alpha»)-
• 5«alpha»-Cholestane
• «alpha»-Cholestane
• 28,29,30-Trinorlanostane
• 10,13-Dimethyl-17-(1',5'-dimethylhexyl)-hexadecahydrocyclopenta(a)phenanthrene
• 5A-Cholestane, TMS
• 17-(1,5-Dimethylhexyl)-10,13-dimethyl-hexahydro-1H-cyclopenta[a]-phenanthrene (5-«alpha»-cholestane)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	31.30	kJ/mol	Joback Calculated Property
ΔsubH°	133.80	kJ/mol	NIST
ΔvapH°	109.79	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.70		Relay (1.0) Calculated Property
logPoct/wat	8.498		Crippen Calculated Property
McVol	347.850	ml/mol	McGowan Calculated Property
Inp	[2819.00; 2866.00]
Inp	2866.00		NIST
Inp	2857.00		NIST
Inp	2857.00		NIST
Inp	2852.00		NIST
Inp	2856.00		NIST
Inp	Outlier 2819.00		NIST
Inp	2838.00		NIST
Inp	2852.00		NIST
Inp	2852.00		NIST
Inp	2866.00		NIST
Inp	2856.00		NIST
Tboil	674.36	K	Relay (1.0) Calculated Property
Tfus	354.43	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	[1250.75; 1438.92]	J/mol×K	[851.06; 1072.72]
Cp,gas	1250.75	J/mol×K	851.06	Joback Calculated Property
Cp,gas	1282.08	J/mol×K	888.00	Joback Calculated Property
Cp,gas	1312.99	J/mol×K	924.95	Joback Calculated Property
Cp,gas	1343.81	J/mol×K	961.89	Joback Calculated Property
Cp,gas	1374.86	J/mol×K	998.83	Joback Calculated Property
Cp,gas	1406.45	J/mol×K	1035.78	Joback Calculated Property
Cp,gas	1438.92	J/mol×K	1072.72	Joback Calculated Property
ΔfusH	25.40	kJ/mol	351.80	NIST
ΔvapH	[108.40; 115.60]	kJ/mol	[352.00; 509.50]
ΔvapH	108.40	kJ/mol	352.00	NIST
ΔvapH	115.60	kJ/mol	509.50	NIST

Similar Compounds

Find more compounds similar to Cholestane.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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