Chemical Properties of 5-Cholenoic acid, 3-«beta»-hydroxy, methyl ester, TMS

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/h9,19,21-25H,8,10-18H2,1-7H3/t19-,21+,22?,23-,24?,25?,27+,28-/m0/s1

InChI Key

XCHAAEKPDWQLIP-LFKYXLBRSA-N

Formula

C28H48O3Si

SMILES

COC(=O)CCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C

Molecular Weight¹

460.76

Other Names

• 3-«beta»-Hydroxy-5-cholenoic acid, MeTMS
• Methyl 3-«beta»-hydroxy-5-cholenoate, TMS
• 3-«beta»-Hydroxy-5-cholenoic acid, methyl ester, 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	0.6634		Relay (1.0) Calculated Property
ΔfG°	-13.36	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-843.46	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	127.36	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-6.09		Relay (1.0) Calculated Property
logPoct/wat	7.375		Crippen Calculated Property
Pc	135.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[3172.00; 3192.00]
Inp	3192.00		NIST
Inp	3192.00		NIST
Inp	3175.00		NIST
Inp	3174.00		NIST
Inp	3172.00		NIST
Inp	3174.00		NIST
Inp	3192.00		NIST
Inp	3175.00		NIST
Tboil	684.07	K	Relay (1.0) Calculated Property
Tc	949.46	K	Relay (1.0) Calculated Property
Tfus	389.17	K	Relay (1.0) Calculated Property
Vc	1.435	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 5-Cholenoic acid, 3-«beta»-hydroxy, methyl ester, TMS.

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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