Chemical Properties of Cholan-24-oic acid, 7-hydroxy-3-oxo-, methyl ester, (5«beta»,7«alpha»)- (CAS 14773-00-3)

InChI

InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,23+,24+,25-/m0/s1

InChI Key

XHRLTYUHWGHDCJ-HVTKZUMLSA-N

Formula

C25H40O4

SMILES

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

Molecular Weight¹

404.58

CAS

14773-00-3

Other Names

• 5«beta»-Cholan-24-oic acid, 7«alpha»-hydroxy-3-oxo-, methyl ester
• Methyl 7-hydroxy-3-oxocholan-24-oate, (5«beta»,7«alpha»)-
• Methyl 5-«beta»-cholan-7-«alpha»-ol-3-one-24-oate

• 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°	-195.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-889.82	kJ/mol	Joback Calculated Property
ΔfusH°	37.10	kJ/mol	Joback Calculated Property
ΔvapH°	97.91	kJ/mol	Joback Calculated Property
log10WS	-5.45		Crippen Calculated Property
logPoct/wat	4.774		Crippen Calculated Property
McVol	334.550	ml/mol	McGowan Calculated Property
Pc	1245.09	kPa	Joback Calculated Property
Inp	[3258.00; 3258.00]
Inp	3258.00		NIST
Inp	3258.00		NIST
Tboil	1037.36	K	Joback Calculated Property
Tc	1274.40	K	Joback Calculated Property
Tfus	642.71	K	Joback Calculated Property
Vc	1.260	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1332.80; 1536.04]	J/mol×K	[1037.36; 1274.40]
Cp,gas	1332.80	J/mol×K	1037.36	Joback Calculated Property
Cp,gas	1363.62	J/mol×K	1076.87	Joback Calculated Property
Cp,gas	1395.25	J/mol×K	1116.37	Joback Calculated Property
Cp,gas	1427.99	J/mol×K	1155.88	Joback Calculated Property
Cp,gas	1462.15	J/mol×K	1195.39	Joback Calculated Property
Cp,gas	1498.07	J/mol×K	1234.90	Joback Calculated Property
Cp,gas	1536.04	J/mol×K	1274.40	Joback Calculated Property

Similar Compounds

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

Sources

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

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