Chemical Properties of Norchenodeoxycholic acid, acetate-methyl ester

InChI

InChI=1S/C28H44O6/c1-16(13-25(31)32-6)21-7-8-22-26-23(10-12-28(21,22)5)27(4)11-9-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,7-15H2,1-6H3/t16-,19?,20-,21?,22?,23?,24-,26?,27+,28-/m0/s1

InChI Key

SSSUNRYYXMSDPC-DXBMUORRSA-N

Formula

C28H44O6

SMILES

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

Molecular Weight¹

476.65

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7697		Relay (... Calculated Property
ΔfG°	-386.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-1299.84	kJ/mol	Relay (... Calculated Property
ΔfusH°	47.91	kJ/mol	Joback Calculated Property
ΔvapH°	144.65	kJ/mol	Relay (... Calculated Property
IE	8.59	eV	Relay (... Calculated Property
log10WS	-5.07		Relay (... Calculated Property
logPoct/wat	5.318		Crippen Calculated Property
McVol	384.260	ml/mol	McGowan Calculated Property
Pc	982.69	kPa	Joback Calculated Property
Inp	[3189.00; 3189.00]
Inp	3189.00		NIST
Inp	3189.00		NIST
Tboil	696.46	K	Relay (... Calculated Property
Tc	988.93	K	Relay (... Calculated Property
Tfus	395.89	K	Relay (... Calculated Property
Vc	1.375	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1538.14; 1761.73]	J/mol×K	[1093.91; 1340.23]
Cp,gas	1538.14	J/mol×K	1093.91	Joback Calculated Property
Cp,gas	1571.85	J/mol×K	1134.96	Joback Calculated Property
Cp,gas	1606.53	J/mol×K	1176.02	Joback Calculated Property
Cp,gas	1642.51	J/mol×K	1217.07	Joback Calculated Property
Cp,gas	1680.14	J/mol×K	1258.12	Joback Calculated Property
Cp,gas	1719.76	J/mol×K	1299.18	Joback Calculated Property
Cp,gas	1761.73	J/mol×K	1340.23	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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