Chemical Properties of Homochenodeoxycholic acid, acetate-methyl ester

InChI

InChI=1S/C30H48O6/c1-18(8-7-9-27(33)34-6)23-10-11-24-28-25(13-15-30(23,24)5)29(4)14-12-22(35-19(2)31)16-21(29)17-26(28)36-20(3)32/h18,21-26,28H,7-17H2,1-6H3/t18-,21?,22-,23?,24?,25?,26-,28?,29+,30-/m0/s1

InChI Key

FZQNQAANPWUHFK-MMRPWILXSA-N

Formula

C30H48O6

SMILES

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

Molecular Weight¹

504.70

• 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°	-369.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1213.03	kJ/mol	Joback Calculated Property
ΔfusH°	53.09	kJ/mol	Joback Calculated Property
ΔvapH°	106.12	kJ/mol	Joback Calculated Property
log10WS	-6.84		Crippen Calculated Property
logPoct/wat	6.098		Crippen Calculated Property
McVol	412.440	ml/mol	McGowan Calculated Property
Pc	874.28	kPa	Joback Calculated Property
Inp	[3408.00; 3408.00]
Inp	3408.00		NIST
Inp	3408.00		NIST
Tboil	1139.67	K	Joback Calculated Property
Tc	1395.58	K	Joback Calculated Property
Tfus	710.10	K	Joback Calculated Property
Vc	1.560	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1684.41; 1938.77]	J/mol×K	[1139.67; 1395.58]
Cp,gas	1684.41	J/mol×K	1139.67	Joback Calculated Property
Cp,gas	1722.03	J/mol×K	1182.32	Joback Calculated Property
Cp,gas	1761.03	J/mol×K	1224.97	Joback Calculated Property
Cp,gas	1801.80	J/mol×K	1267.63	Joback Calculated Property
Cp,gas	1844.75	J/mol×K	1310.28	Joback Calculated Property
Cp,gas	1890.27	J/mol×K	1352.93	Joback Calculated Property
Cp,gas	1938.77	J/mol×K	1395.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homochenodeoxycholic acid, acetate-methyl ester.

Sources

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

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