Chemical Properties of 3«alpha»-Hydroxy-«DELTA»6-5«beta»-cholanoic acid, MeTMS

InChI

InChI=1S/C28H48O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h9-10,19-25H,8,11-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25?,27+,28-/m0/s1

InChI Key

BIPZZLZEQQMIIO-FNUFWSQISA-N

Formula

C28H48O3Si

SMILES

COC(=O)CCC(C)C1CCC2C3C=CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C

Molecular Weight¹

460.76

Other Names

• «DELTA»

• 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	0.6620		Relay (1.0) Calculated Property
ΔfG°	-8.66	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-852.89	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-6.09		Relay (1.0) Calculated Property
logPoct/wat	7.231		Crippen Calculated Property
Pc	138.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[3136.00; 3157.00]
Inp	3136.00		NIST
Inp	3157.00		NIST
Tboil	690.76	K	Relay (1.0) Calculated Property
Tc	947.98	K	Relay (1.0) Calculated Property
Tfus	400.73	K	Relay (1.0) Calculated Property
Vc	1.433	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3«alpha»-Hydroxy-«DELTA»6-5«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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.