Chemical Properties of 1-«beta»,3-«alpha»,12-«alpha»-Trihydroxy-5-«beta»-cholanoic acid, MeTMS

InChI

InChI=1S/C34H66O5Si3/c1-23(14-19-32(35)36-4)27-17-18-28-26-16-15-24-20-25(37-40(5,6)7)21-30(38-41(8,9)10)33(24,2)29(26)22-31(34(27,28)3)39-42(11,12)13/h23-31H,14-22H2,1-13H3/t23-,24-,25+,26?,27-,28?,29?,30-,31+,33+,34-/m0/s1

InChI Key

XULBSWSPHURKBG-DYXBISBCSA-N

Formula

C34H66O5Si3

SMILES

COC(=O)CCC(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CC(O[Si](C)(C)C)C4(C)C3CC(O[Si](C)(C)C)C12C

Molecular Weight¹

639.14

Other Names

• 5-«beta»-Cholanoic acid, 1-«beta»-3-«alpha»,12-«alpha»-trihydroxy, methyl ester, TMS

• 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	0.8522		Relay (1.0) Calculated Property
ΔfG°	-204.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1458.20	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	130.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-6.94		Relay (1.0) Calculated Property
logPoct/wat	9.115		Crippen Calculated Property
Pc	-790.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[3296.00; 3296.00]
Inp	3296.00		NIST
Inp	3296.00		NIST
Tboil	738.17	K	Relay (1.0) Calculated Property
Tc	1016.22	K	Relay (1.0) Calculated Property
Tfus	376.06	K	Relay (1.0) Calculated Property
Vc	2.032	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-«beta»,3-«alpha»,12-«alpha»-Trihydroxy-5-«beta»-cholanoic acid, MeTMS.

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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