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

• 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°	-386.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-1171.75	kJ/mol	Joback Calculated Property
ΔfusH°	47.91	kJ/mol	Joback Calculated Property
ΔvapH°	101.67	kJ/mol	Joback Calculated Property
log10WS	-6.00		Crippen 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	1093.91	K	Joback Calculated Property
Tc	1340.23	K	Joback Calculated Property
Tfus	687.56	K	Joback Calculated Property
Vc	1.448	m3/kmol	Joback 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.