Chemical Properties of Pregnenolone, 3-dimethyl(t-butyl)silyl ether

InChI

InChI=1S/C27H46O2Si/c1-18(28)22-11-12-23-21-10-9-19-17-20(29-30(7,8)25(2,3)4)13-15-26(19,5)24(21)14-16-27(22,23)6/h9,20-24H,10-17H2,1-8H3

InChI Key

XMTKPEYPGQAHCU-UHFFFAOYSA-N

Formula

C27H46O2Si

SMILES

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

Molecular Weight¹

430.74

Other Names

• 5-Pregnen-3«beta»-ol-20-one, TBDMS

• 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	0.5740		Relay (... Calculated Property
ΔfG°	115.42	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-645.22	kJ/mol	Relay (... Calculated Property
ΔvapH°	107.72	kJ/mol	Relay (... Calculated Property
IE	8.26	eV	Relay (... Calculated Property
log10WS	-5.78		Relay (... Calculated Property
logPoct/wat	7.545		Crippen Calculated Property
Pc	694.22	kPa	Relay (... Calculated Property ⚠️
Inp	[2975.00; 2975.00]
Inp	2975.00		NIST
Inp	2975.00		NIST
Tboil	669.35	K	Relay (... Calculated Property
Tc	966.76	K	Relay (... Calculated Property
Tfus	414.53	K	Relay (... Calculated Property
Vc	1.365	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pregnenolone, 3-dimethyl(t-butyl)silyl 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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