Chemical Properties of Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester

InChI

InChI=1S/C25H36O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-19,23H,5-13H2,1-4H3/t14-,15?,17-,18+,19+,23+,24+,25-/m1/s1

InChI Key

ZNRVRJLOYAQJBW-UHFFFAOYSA-N

Formula

C25H36O5

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

Molecular Weight¹

416.56

Other Names

• Methyl cholan-3,7,12-trione-24-oate
• Methyl 5-«beta»-cholan-3,7,12-trione-24-oate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.54	kJ/mol	Joback Calculated Property
logPoct/wat	4.162		Crippen Calculated Property
McVol	331.820	ml/mol	McGowan Calculated Property
Inp	[3392.00; 3392.00]
Inp	3392.00		NIST
Inp	3392.00		NIST
Tfus	424.34	K	Relay (1.0) Calculated Property

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, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1325.32; 1516.96]	J/mol×K	[1067.62; 1323.01]
Cp,gas	1325.32	J/mol×K	1067.62	Joback Calculated Property
Cp,gas	1355.35	J/mol×K	1110.18	Joback Calculated Property
Cp,gas	1385.75	J/mol×K	1152.75	Joback Calculated Property
Cp,gas	1416.81	J/mol×K	1195.31	Joback Calculated Property
Cp,gas	1448.83	J/mol×K	1237.88	Joback Calculated Property
Cp,gas	1482.11	J/mol×K	1280.44	Joback Calculated Property
Cp,gas	1516.96	J/mol×K	1323.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester.

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.
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