Chemical Properties of Cholan-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,7«alpha»)- (CAS 2616-71-9)

InChI

InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17?,20-,21+,22?,23?,24?,25+,27?,28?,29?/m1/s1

InChI Key

ZKHVKSAMEUAGEN-JGYHGBFCSA-N

Formula

C29H46O6

SMILES

COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CCC12C

Molecular Weight¹

490.67

CAS

2616-71-9

Other Names

• Methyl diacetylchenodesoxycholate
• Chenodesoxycholic acid diacetate methyl ester
• Cholane-24-oic acid, 3,7-bis-acetoxy-
• 12-Desoxycholic acid diacetate methyl ester
• Chenodeoxycholic 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°	-377.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1192.39	kJ/mol	Joback Calculated Property
ΔfusH°	50.50	kJ/mol	Joback Calculated Property
ΔvapH°	103.89	kJ/mol	Joback Calculated Property
log10WS	-6.42		Crippen Calculated Property
logPoct/wat	5.708		Crippen Calculated Property
McVol	398.350	ml/mol	McGowan Calculated Property
Pc	926.11	kPa	Joback Calculated Property
Inp	[3316.00; 3316.00]
Inp	3316.00		NIST
Inp	3316.00		NIST
Tboil	1116.79	K	Joback Calculated Property
Tc	1367.31	K	Joback Calculated Property
Tfus	698.83	K	Joback Calculated Property
Vc	1.504	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1610.75; 1848.57]	J/mol×K	[1116.79; 1367.31]
Cp,gas	1610.75	J/mol×K	1116.79	Joback Calculated Property
Cp,gas	1646.27	J/mol×K	1158.54	Joback Calculated Property
Cp,gas	1682.95	J/mol×K	1200.30	Joback Calculated Property
Cp,gas	1721.15	J/mol×K	1242.05	Joback Calculated Property
Cp,gas	1761.24	J/mol×K	1283.81	Joback Calculated Property
Cp,gas	1803.59	J/mol×K	1325.56	Joback Calculated Property
Cp,gas	1848.57	J/mol×K	1367.31	Joback Calculated Property

Similar Compounds

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

Sources

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

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