Chemical Properties of 5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester (CAS 14772-92-0)

InChI

InChI=1S/C25H40O5/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/h14-15,17-21,23,27-28H,5-13H2,1-4H3/t14-,15-,17-,18+,19+,20-,21+,23+,24+,25-/m0/s1

InChI Key

CIZOGAIBGCZRCL-ABDRSMLPSA-N

Formula

C25H40O5

SMILES

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

Molecular Weight¹

420.58

CAS

14772-92-0

Other Names

• Methyl 5-«beta»-cholan-7-«alpha»-12-«alpha»-diol-3-one-24-oate

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8312		Relay (1.0) Calculated Property
ΔfG°	-340.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1045.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.26	kJ/mol	Joback Calculated Property
ΔvapH°	162.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-4.37		Relay (1.0) Calculated Property
logPoct/wat	3.745		Crippen Calculated Property
McVol	340.420	ml/mol	McGowan Calculated Property
Pc	1298.60	kPa	Joback Calculated Property
Inp	[3313.00; 3313.00]
Inp	3313.00		NIST
Inp	3313.00		NIST
Tboil	697.93	K	Relay (1.0) Calculated Property
Tc	1025.59	K	Relay (1.0) Calculated Property
Tfus	456.06	K	Relay (1.0) Calculated Property
Vc	1.208	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1427.29; 1668.65]	J/mol×K	[1124.87; 1378.07]
Cp,gas	1427.29	J/mol×K	1124.87	Joback Calculated Property
Cp,gas	1462.29	J/mol×K	1167.07	Joback Calculated Property
Cp,gas	1498.88	J/mol×K	1209.27	Joback Calculated Property
Cp,gas	1537.43	J/mol×K	1251.47	Joback Calculated Property
Cp,gas	1578.33	J/mol×K	1293.67	Joback Calculated Property
Cp,gas	1621.94	J/mol×K	1335.87	Joback Calculated Property
Cp,gas	1668.65	J/mol×K	1378.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5«alpha»-Cholan-24-oic acid, 7«alpha»,12«alpha»-dihydroxy-3-oxo-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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