Chemical Properties of Cholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3«alpha»,5«beta»)- (CAS 10452-65-0)

InChI

InChI=1S/C27H42O5/c1-16(6-9-24(30)31-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(32-17(2)28)14-18(26)15-23(25)29/h16,18-22,25H,6-15H2,1-5H3/t16-,18+,19-,20-,21+,22+,25+,26+,27-/m0/s1

InChI Key

IOBLILNCUSICGD-AWWQQTNVSA-N

Formula

C27H42O5

SMILES

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

Molecular Weight¹

446.62

CAS

10452-65-0

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[499.96; 1397.31]	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			-2.38888e+02
Coefficient B			3.33030e+00
Coefficient C			-2.50740e-03
Coefficient D			8.13300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	499.96	J/mol×K	273.00	Calculated Property
Cp,gas	661.49	J/mol×K	353.78	Calculated Property
Cp,gas	801.56	J/mol×K	434.56	Calculated Property
Cp,gas	922.75	J/mol×K	515.33	Calculated Property
Cp,gas	1027.62	J/mol×K	596.11	Calculated Property
Cp,gas	1118.75	J/mol×K	676.89	Calculated Property
Cp,gas	1198.72	J/mol×K	757.67	Calculated Property
Cp,gas	1270.08	J/mol×K	838.44	Calculated Property
Cp,gas	1335.42	J/mol×K	919.22	Calculated Property
Cp,gas	1397.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3«alpha»,5«beta»)-.

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

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