Chemical Properties of Methyl cholate (CAS 1448-36-8)

InChI

InChI=1S/C25H42O5/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/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m0/s1

InChI Key

DLYVTEULDNMQAR-XQXZXKLNSA-N

Formula

C25H42O5

SMILES

COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Molecular Weight¹

422.60

CAS

1448-36-8

Other Names

• Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
• Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholanate
• Cholic acid, methyl ester
• Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholanoate
• Methyl 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholan-24-oate
• Cholanic (5«beta») acid, 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.
• I : 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°	-361.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-1097.26	kJ/mol	Joback Calculated Property
ΔfusH°	47.90	kJ/mol	Joback Calculated Property
ΔvapH°	126.40	kJ/mol	Joback Calculated Property
log10WS	-4.92		Crippen Calculated Property
logPoct/wat	3.537		Crippen Calculated Property
McVol	344.720	ml/mol	McGowan Calculated Property
Pc	1321.35	kPa	Joback Calculated Property
Inp	[2906.00; 2906.00]
Inp	2906.00		NIST
Inp	2906.00		NIST
I	[3537.00; 3537.00]
I	3537.00		NIST
I	3537.00		NIST
Tboil	1144.56	K	Joback Calculated Property
Tc	1412.67	K	Joback Calculated Property
Tfus	687.65	K	Joback Calculated Property
Vc	1.288	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1474.41; 1762.30]	J/mol×K	[1144.56; 1412.67]
Cp,gas	1474.41	J/mol×K	1144.56	Joback Calculated Property
Cp,gas	1514.54	J/mol×K	1189.24	Joback Calculated Property
Cp,gas	1557.15	J/mol×K	1233.93	Joback Calculated Property
Cp,gas	1602.74	J/mol×K	1278.61	Joback Calculated Property
Cp,gas	1651.80	J/mol×K	1323.30	Joback Calculated Property
Cp,gas	1704.82	J/mol×K	1367.98	Joback Calculated Property
Cp,gas	1762.30	J/mol×K	1412.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl cholate.

Sources

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

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