Chemical Properties of 3«alpha»,5«beta»,7«alpha»-trihydroxy-5«beta»-cholan-24-oic acid, DMESI

InChI

InChI=1S/C40H80O5Si4/c1-16-46(8,9)42-31-24-27-39(7)34-25-26-38(6)32(30(5)20-23-36(41)44-48(12,13)18-3)21-22-33(38)37(34)35(43-47(10,11)17-2)29-40(39,28-31)45-49(14,15)19-4/h30-35,37H,16-29H2,1-15H3/t30?,31-,32?,33?,34?,35-,37?,38?,39?,40-/m0/s1

InChI Key

JQYSIUTVAXNGBU-PTGDQXGESA-N

Formula

C40H80O5Si4

SMILES

CC[Si](C)(C)OC(=O)CCC(C)C1CCC2C3C(O[Si](C)(C)CC)CC4(O[Si](C)(C)CC)CC(O[Si](C)(C)CC)CCC4(C)C3CCC12C

Molecular Weight¹

753.40

• 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	1.0293		Relay (... Calculated Property
ΔfG°	-216.48	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1687.29	kJ/mol	Relay (... Calculated Property
ΔvapH°	135.50	kJ/mol	Relay (... Calculated Property
IE	8.52	eV	Relay (... Calculated Property
log10WS	-7.59		Relay (... Calculated Property
logPoct/wat	12.024		Crippen Calculated Property
Pc	-703.35	kPa	Relay (... Calculated Property ⚠️
Inp	[3582.00; 3582.00]
Inp	3582.00		NIST
Inp	3582.00		NIST
Tboil	777.55	K	Relay (... Calculated Property
Tc	1051.75	K	Relay (... Calculated Property
Tfus	357.54	K	Relay (... Calculated Property
Vc	2.434	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»,5«beta»,7«alpha»-trihydroxy-5«beta»-cholan-24-oic acid, DMESI.

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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