Chemical Properties of 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, MeTMS

InChI

InChI=1S/C37H74O6Si4/c1-25(17-20-32(38)39-4)27-18-19-28-33-29(24-31(37(27,28)3)41-45(8,9)10)36(2)22-21-26(40-44(5,6)7)23-30(36)34(42-46(11,12)13)35(33)43-47(14,15)16/h25-31,33-35H,17-24H2,1-16H3/t25?,26-,27?,28?,29?,30+,31+,33?,34+,35-,36?,37?/m0/s1

InChI Key

CAHBNWKLPVHQBG-NCVWXALWSA-N

Formula

C37H74O6Si4

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)C3CC(O[Si](C)(C)C)C12C

Molecular Weight¹

727.32

Other Names

• 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-5«beta»-cholanoic acid, trimethylsilyl ether-methyl ester
• 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-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	0.9312		Relay (... Calculated Property
ΔfG°	-286.93	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1728.58	kJ/mol	Relay (... Calculated Property
ΔvapH°	132.85	kJ/mol	Relay (... Calculated Property
IE	8.78	eV	Relay (... Calculated Property
log10WS	-7.05		Relay (... Calculated Property
logPoct/wat	9.945		Crippen Calculated Property
Pc	-1204.68	kPa	Relay (... Calculated Property ⚠️
Inp	[3310.00; 3335.00]
Inp	3310.00		NIST
Inp	3335.00		NIST
Inp	3310.00		NIST
Tboil	757.98	K	Relay (... Calculated Property
Tc	1030.01	K	Relay (... Calculated Property
Tfus	367.47	K	Relay (... Calculated Property
Vc	2.317	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,6«beta»,7«beta»,12«alpha»-Tetrahydroxy-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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