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_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	52.66	kJ/mol	Joback Calculated Property
log10WS	-5.19		Relay (1.0) Calculated Property
logPoct/wat	5.318		Crippen Calculated Property
McVol	384.260	ml/mol	McGowan Calculated Property
Inp	[3155.00; 3155.00]
Inp	3155.00		NIST
Inp	3155.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[533.40; 1464.54]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.44879e+02
Coefficient B			3.51232e+00
Coefficient C			-2.65580e-03
Coefficient D			8.52900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	533.40	J/mol×K	273.00	Calculated Property
Cp,gas	703.07	J/mol×K	353.78	Calculated Property
Cp,gas	849.89	J/mol×K	434.56	Calculated Property
Cp,gas	976.56	J/mol×K	515.33	Calculated Property
Cp,gas	1085.79	J/mol×K	596.11	Calculated Property
Cp,gas	1180.26	J/mol×K	676.89	Calculated Property
Cp,gas	1262.67	J/mol×K	757.67	Calculated Property
Cp,gas	1335.72	J/mol×K	838.44	Calculated Property
Cp,gas	1402.11	J/mol×K	919.22	Calculated Property
Cp,gas	1464.54	J/mol×K	1000.00	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

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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