Chemical Properties of Methyl acetyl-isolithocholate (CAS 1255-51-2)

InChI

InChI=1S/C27H44O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17,19-24H,6-16H2,1-5H3/t17-,19-,20+,21+,22-,23+,24+,26+,27-/m0/s1

InChI Key

DVIUCIPCTDVQAP-KJWLHQJJSA-N

Formula

C27H44O4

SMILES

COC(=O)CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CCC12C

Molecular Weight¹

432.64

CAS

1255-51-2

Other Names

• Methyl 3-O-acetyl-isolithocholate
• 24-Cholanoic acid, 3-acetoxy-, methyl ester, (3«beta»,5«beta»)-
• Isolithocholic acid, acetate-methyl ester
• Cholan-24-oic acid, 3-(acetyloxy)-, methyl ester, (3«beta»,5«beta»)-
• 5«beta»-Cholan-24-oic acid, 3«beta»-hydroxy-, methyl ester, acetate
• 5«beta»-Cholanic acid, 3«beta»-hydroxy-, methyl ester, acetate
• Methyl 3-(acetyloxy)cholan-24-oate, (3«beta»,5«beta»)-

• 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	0.7102		Relay (... Calculated Property
ΔfG°	-153.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-978.82	kJ/mol	Relay (... Calculated Property
ΔfusH°	41.46	kJ/mol	Joback Calculated Property
ΔvapH°	135.58	kJ/mol	Relay (... Calculated Property
IE	8.75	eV	Relay (... Calculated Property
log10WS	-5.88		Relay (... Calculated Property
logPoct/wat	6.166		Crippen Calculated Property
McVol	362.730	ml/mol	McGowan Calculated Property
Pc	1035.90	kPa	Joback Calculated Property
Inp	[3162.00; 3162.00]
Inp	3162.00		NIST
Inp	3162.00		NIST
Tboil	691.78	K	Relay (... Calculated Property
Tc	971.60	K	Relay (... Calculated Property
Tfus	391.00	K	Relay (... Calculated Property
Vc	1.301	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1396.53; 1597.92]	J/mol×K	[999.41; 1232.41]
Cp,gas	1396.53	J/mol×K	999.41	Joback Calculated Property
Cp,gas	1427.80	J/mol×K	1038.24	Joback Calculated Property
Cp,gas	1459.57	J/mol×K	1077.08	Joback Calculated Property
Cp,gas	1492.14	J/mol×K	1115.91	Joback Calculated Property
Cp,gas	1525.84	J/mol×K	1154.74	Joback Calculated Property
Cp,gas	1560.99	J/mol×K	1193.58	Joback Calculated Property
Cp,gas	1597.92	J/mol×K	1232.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl acetyl-isolithocholate.

Sources

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

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