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

• 10,13-Dimethyl-17-(1',5'-dimethylhexyl)-hexadecahydrocyclopenta(a)phenanthrene
• 17-(1,5-Dimethylhexyl)-10,13-dimethyl-hexahydro-1H-cyclopenta[a]-phenanthrene (5-«alpha»-cholestane)
• 28,29,30-Trinorlanostane
• 5A-Cholestane, TMS
• 5«alpha»-Cholestane
• Cholestane, (5«alpha»)-
• «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°	112.03	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	353.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.33; 1375.84]	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			-3.33757e+02
Coefficient B			3.64060e+00
Coefficient C			-2.99920e-03
Coefficient D			1.06820e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	458.33	J/mol×K	273.00	Calculated Property
Cp,gas	626.13	J/mol×K	353.78	Calculated Property
Cp,gas	769.58	J/mol×K	434.56	Calculated Property
Cp,gas	892.06	J/mol×K	515.33	Calculated Property
Cp,gas	996.96	J/mol×K	596.11	Calculated Property
Cp,gas	1087.64	J/mol×K	676.89	Calculated Property
Cp,gas	1167.50	J/mol×K	757.67	Calculated Property
Cp,gas	1239.89	J/mol×K	838.44	Calculated Property
Cp,gas	1308.22	J/mol×K	919.22	Calculated Property
Cp,gas	1375.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cholestane.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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