Chemical Properties of Cholan-24-oic acid, 3,7,12-tri(trimethylsilyloxy)-, trimethylsilyl ester, (3«alpha», 5«beta», 7«alpha», 12«alpha»)-

InChI

InChI=1S/C36H72O5Si4/c1-25(16-19-33(37)41-45(13,14)15)28-17-18-29-34-30(24-32(36(28,29)3)40-44(10,11)12)35(2)21-20-27(38-42(4,5)6)22-26(35)23-31(34)39-43(7,8)9/h25-32,34H,16-24H2,1-15H3

InChI Key

FUBDSUQXLCQNJD-UHFFFAOYSA-N

Formula

C36H72O5Si4

SMILES

CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C

Molecular Weight¹

697.30

Other Names

• 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholan-24-oic acid, 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	0.9131		Relay (1.0) Calculated Property
ΔfG°	-211.04	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1603.43	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	127.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-7.32		Relay (1.0) Calculated Property
logPoct/wat	10.320		Crippen Calculated Property
Pc	-1088.49	kPa	Relay (1.0-beta) Calculated Property
Inp	[3214.00; 3219.00]
Inp	3214.00		NIST
Inp	3219.00		NIST
Inp	3214.00		NIST
Tboil	748.11	K	Relay (1.0) Calculated Property
Tc	1021.46	K	Relay (1.0) Calculated Property
Tfus	365.85	K	Relay (1.0) Calculated Property
Vc	2.256	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Cholan-24-oic acid, 3,7,12-tri(trimethylsilyloxy)-, trimethylsilyl ester, (3«alpha», 5«beta», 7«alpha», 12«alpha»)-.

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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