Chemical Properties of 7«alpha»,12«alpha»-dihydroxy, 3-oxy-5«beta»-cholanoate, methyl ester-trimethylsilyl ether

InChI

InChI=1S/C34H64O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h20,23-24,26-30,32H,14-19,21-22H2,1-13H3/t23?,24-,26+,27?,28?,29+,30-,32?,33-,34+/m1/s1

InChI Key

NNVFYLODZQPGHC-NSGCQEPQSA-N

Formula

C34H64O5Si3

SMILES

COC(=O)CCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C

Molecular Weight¹

637.13

• 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	0.8511		Relay (... Calculated Property
ΔfG°	-169.44	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1388.18	kJ/mol	Relay (... Calculated Property
ΔvapH°	128.49	kJ/mol	Relay (... Calculated Property
IE	8.53	eV	Relay (... Calculated Property
log10WS	-6.82		Relay (... Calculated Property
logPoct/wat	9.240		Crippen Calculated Property
Pc	-796.84	kPa	Relay (... Calculated Property ⚠️
Inp	[3320.00; 3320.00]
Inp	3320.00		NIST
Inp	3320.00		NIST
Tboil	725.87	K	Relay (... Calculated Property
Tc	1003.82	K	Relay (... Calculated Property
Tfus	369.29	K	Relay (... Calculated Property
Vc	2.000	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 7«alpha»,12«alpha»-dihydroxy, 3-oxy-5«beta»-cholanoate, methyl ester-trimethylsilyl ether.

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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