Chemical Properties of Cholan-24-oic acid, 3,6,7-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»,7«alpha»)- (CAS 2616-70-8)

InChI

InChI=1S/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3/t17-,21-,22-,23+,24+,25+,27+,28-,29+,30-,31-/m0/s1

InChI Key

SCZJGLWPRVUGAT-MMYFMLFBSA-N

Formula

C31H48O8

SMILES

COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC12C

Molecular Weight¹

548.71

CAS

2616-70-8

Other Names

• Methyl 3,6,7-tris(acetyloxy)cholan-24-oate-, (3«alpha»,5«beta»,6«alpha»,7«alpha»)-
• Hyocholic acid, tris-acetatyloxy, methyl ester
• Hyocholic acid, acetate-methyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[1758.41; 1984.17]	J/mol×K	[1162.09; 1425.35]
Cp,gas	1758.41	J/mol×K	1162.09	Joback Calculated Property
Cp,gas	1792.40	J/mol×K	1205.97	Joback Calculated Property
Cp,gas	1827.30	J/mol×K	1249.84	Joback Calculated Property
Cp,gas	1863.52	J/mol×K	1293.72	Joback Calculated Property
Cp,gas	1901.47	J/mol×K	1337.60	Joback Calculated Property
Cp,gas	1941.55	J/mol×K	1381.47	Joback Calculated Property
Cp,gas	1984.17	J/mol×K	1425.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholan-24-oic acid, 3,6,7-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,6«alpha»,7«alpha»)-.

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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