Chemical Properties of 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)- (CAS 60354-47-4)

InChI

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

InChI Key

JFWMQMQYQMZQHZ-XDCIMCGCSA-N

Formula

C28H44O6

SMILES

COC(=O)CC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C12C

Molecular Weight¹

476.65

CAS

60354-47-4

Other Names

• Nordeoxycholic acid, diacetate, methyl ester
• Nordeoxycholic 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°	-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	[3155.00; 3155.00]
Inp	3155.00		NIST
Inp	3155.00		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 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-.

Sources

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

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