Chemical Properties of Norcholic acid, acetate-methyl ester (CAS 64595-20-6)

InChI

InChI=1S/C30H46O8/c1-16(12-27(34)35-7)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)11-10-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,8-15H2,1-7H3

InChI Key

ACMPEIVMCVNWOD-UHFFFAOYSA-N

Formula

C30H46O8

SMILES

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

Molecular Weight¹

534.68

CAS

64595-20-6

• 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°	-611.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-1478.17	kJ/mol	Joback Calculated Property
ΔfusH°	56.95	kJ/mol	Joback Calculated Property
ΔvapH°	114.97	kJ/mol	Joback Calculated Property
log10WS	-5.81		Crippen Calculated Property
logPoct/wat	4.859		Crippen Calculated Property
McVol	419.880	ml/mol	McGowan Calculated Property
Pc	881.04	kPa	Joback Calculated Property
Inp	[3235.00; 3235.00]
Inp	3235.00		NIST
Inp	3235.00		NIST
Tboil	1211.29	K	Joback Calculated Property
Tc	1486.93	K	Joback Calculated Property
Tfus	778.02	K	Joback Calculated Property
Vc	1.583	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1752.60; 2024.96]	J/mol×K	[1211.29; 1486.93]
Cp,gas	1752.60	J/mol×K	1211.29	Joback Calculated Property
Cp,gas	1792.19	J/mol×K	1257.23	Joback Calculated Property
Cp,gas	1833.52	J/mol×K	1303.17	Joback Calculated Property
Cp,gas	1877.01	J/mol×K	1349.11	Joback Calculated Property
Cp,gas	1923.11	J/mol×K	1395.05	Joback Calculated Property
Cp,gas	1972.28	J/mol×K	1440.99	Joback Calculated Property
Cp,gas	2024.96	J/mol×K	1486.93	Joback Calculated Property

Similar Compounds

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

Sources

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

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