Chemical Properties of 5-.beta.-cholestan-3.alpha.-ol, butyrate

InChI

InChI=1S/C31H54O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h21-28H,7-20H2,1-6H3

InChI Key

QFYCBKBNDZGFRP-UHFFFAOYSA-N

Formula

C31H54O2

SMILES

CCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1

Molecular Weight¹

458.77

• 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

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	[561.79; 1596.97]	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			-3.06045e+02
Coefficient B			3.93932e+00
Coefficient C			-3.06680e-03
Coefficient D			1.03050e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	561.79	J/mol×K	273.00	Calculated Property
Cp,gas	749.39	J/mol×K	353.78	Calculated Property
Cp,gas	911.24	J/mol×K	434.56	Calculated Property
Cp,gas	1050.60	J/mol×K	515.33	Calculated Property
Cp,gas	1170.73	J/mol×K	596.11	Calculated Property
Cp,gas	1274.89	J/mol×K	676.89	Calculated Property
Cp,gas	1366.33	J/mol×K	757.67	Calculated Property
Cp,gas	1448.32	J/mol×K	838.44	Calculated Property
Cp,gas	1524.12	J/mol×K	919.22	Calculated Property
Cp,gas	1596.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-.beta.-cholestan-3.alpha.-ol, butyrate.

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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