Chemical Properties of Cholan-24-oic acid, 3,7,12-trioxo-, methyl ester (CAS 55555-42-5)

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-/m0/s1

InChI Key

ZNRVRJLOYAQJBW-RBWRVWNOSA-N

Formula

C25H36O5

SMILES

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

Molecular Weight¹

416.55

CAS

55555-42-5

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_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°	-296.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-992.65	kJ/mol	Joback Calculated Property
ΔfusH°	30.96	kJ/mol	Joback Calculated Property
ΔvapH°	90.04	kJ/mol	Joback Calculated Property
log10WS	-4.64		Crippen Calculated Property
logPoct/wat	4.162		Crippen Calculated Property
McVol	331.820	ml/mol	McGowan Calculated Property
Pc	1254.81	kPa	Joback Calculated Property
Inp	[3392.00; 3392.00]
Inp	3392.00		NIST
Inp	3392.00		NIST
Tboil	1085.49	K	Joback Calculated Property
Tc	1343.01	K	Joback Calculated Property
Tfus	722.57	K	Joback Calculated Property
Vc	1.256	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1338.58; 1539.52]	J/mol×K	[1085.49; 1343.01]
Cp,gas	1338.58	J/mol×K	1085.49	Joback Calculated Property
Cp,gas	1369.69	J/mol×K	1128.41	Joback Calculated Property
Cp,gas	1401.35	J/mol×K	1171.33	Joback Calculated Property
Cp,gas	1433.85	J/mol×K	1214.25	Joback Calculated Property
Cp,gas	1467.51	J/mol×K	1257.17	Joback Calculated Property
Cp,gas	1502.63	J/mol×K	1300.09	Joback Calculated Property
Cp,gas	1539.52	J/mol×K	1343.01	Joback Calculated Property

Similar Compounds

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

Sources

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

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