Chemical Properties of «DELTA»7-Lithocholic acid, trimethylsilyl ether-methyl ester

InChI

InChI=1S/C28H48O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h10,19-21,23-25H,8-9,11-18H2,1-7H3/t19-,20?,21-,23?,24?,25?,27+,28-/m0/s1

InChI Key

WJIVWCYQOAJLNZ-UXUOZFMHSA-N

Formula

C28H48O3Si

SMILES

COC(=O)CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C

Molecular Weight¹

460.76

Other Names

• 3«alpha»-Hydroxy-«DELTA»7-5«beta» -cholanoic acid, MeTMS

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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.
• 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	0.6706		Relay (1.0) Calculated Property
ΔfG°	-17.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-858.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	121.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-6.08		Relay (1.0) Calculated Property
logPoct/wat	7.375		Crippen Calculated Property
Pc	166.98	kPa	Relay (1.0-beta) Calculated Property
Inp	[3177.00; 3186.00]
Inp	3177.00		NIST
Inp	3186.00		NIST
Tboil	691.50	K	Relay (1.0) Calculated Property
Tc	959.93	K	Relay (1.0) Calculated Property
Tfus	384.65	K	Relay (1.0) Calculated Property
Vc	1.439	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to «DELTA»7-Lithocholic acid, trimethylsilyl ether-methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• NIST Webbook

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