Chemical Properties of Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»,12«alpha»)- (CAS 60384-32-9)

InChI

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

InChI Key

VTBGQCBIQJMJJZ-UTELAXOJSA-N

Formula

C31H48O8

SMILES

COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C

Molecular Weight¹

548.71

CAS

60384-32-9

Other Names

• Methyl 3,7,12-tris(acetyloxy)cholan-24-oate, (3alpha,5beta,7beta,12alpha)-
• Ursocholic acid, triacetate, methyl ester
• Ursocholic acid, acetate-methyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-602.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1498.81	kJ/mol	Joback Calculated Property
ΔfusH°	59.54	kJ/mol	Joback Calculated Property
ΔvapH°	117.19	kJ/mol	Joback Calculated Property
log10WS	-6.23		Crippen Calculated Property
logPoct/wat	5.249		Crippen Calculated Property
McVol	433.970	ml/mol	McGowan Calculated Property
Pc	832.90	kPa	Joback Calculated Property
Inp	[3464.00; 3464.00]
Inp	3464.00		NIST
Inp	3464.00		NIST
Tboil	1234.17	K	Joback Calculated Property
Tc	1518.97	K	Joback Calculated Property
Tfus	789.29	K	Joback Calculated Property
Vc	1.639	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1827.98; 2123.59]	J/mol×K	[1234.17; 1518.97]
Cp,gas	1827.98	J/mol×K	1234.17	Joback Calculated Property
Cp,gas	1870.45	J/mol×K	1281.64	Joback Calculated Property
Cp,gas	1914.97	J/mol×K	1329.10	Joback Calculated Property
Cp,gas	1962.05	J/mol×K	1376.57	Joback Calculated Property
Cp,gas	2012.18	J/mol×K	1424.04	Joback Calculated Property
Cp,gas	2065.86	J/mol×K	1471.51	Joback Calculated Property
Cp,gas	2123.59	J/mol×K	1518.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholan-24-oic acid, 3,7,12-tris(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«beta»,12«alpha»)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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