Chemical Properties of Hyocholic acid, trimethyl ether-methyl ester

InChI

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

InChI Key

MPBUWUAYSDIDGN-LSZIAPHPSA-N

Formula

C34H66O5Si3

SMILES

COC(=O)CCC(C)C1CCC2C3C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C

Molecular Weight¹

639.14

Other Names

• 3-«alpha»,6-«alpha»,7-«alpha»-Trihydroxy-5-«beta»-cholanoic acid, MeTMS
• 5-«beta»-Cholanoic acid, 3-«alpha»,6-«alpha»,7-«alpha»-trihydroxy, methyl ester, TMS
• 3«alpha»,6«alpha»,7«alpha»-Trihydroxy-5«beta»-cholanoic acid, methyl ester-trimethylsilyl ether

• 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	0.8503		Relay (... Calculated Property
ΔfG°	-217.71	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1463.93	kJ/mol	Relay (... Calculated Property
ΔvapH°	132.49	kJ/mol	Relay (... Calculated Property
IE	8.77	eV	Relay (... Calculated Property
log10WS	-6.81		Relay (... Calculated Property
logPoct/wat	9.115		Crippen Calculated Property
Pc	-757.57	kPa	Relay (... Calculated Property ⚠️
Inp	[3304.00; 3361.00]
Inp	3336.00		NIST
Inp	3361.00		NIST
Inp	3336.00		NIST
Inp	3304.00		NIST
Inp	3304.00		NIST
Inp	3336.00		NIST
Inp	3304.00		NIST
Tboil	736.19	K	Relay (... Calculated Property
Tc	1007.11	K	Relay (... Calculated Property
Tfus	382.08	K	Relay (... Calculated Property
Vc	2.034	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Hyocholic acid, trimethyl 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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