Chemical Properties of «alpha»-Estradiol, bis(tert-butyldimethylsilyl) ether

InChI

InChI=1S/C30H52O2Si2/c1-28(2,3)33(8,9)31-22-13-15-23-21(20-22)12-14-25-24(23)18-19-30(7)26(25)16-17-27(30)32-34(10,11)29(4,5)6/h13,15,20,24-27H,12,14,16-19H2,1-11H3

InChI Key

JFLALYDXWVIVJI-UHFFFAOYSA-N

Formula

C30H52O2Si2

SMILES

CC12CCC3c4ccc(O[Si](C)(C)C(C)(C)C)cc4CCC3C1CCC2O[Si](C)(C)C(C)(C)C

Molecular Weight¹

500.90

Other Names

• (17«alpha»)-3,17-Bispyrrol[tert-butyl(dimethyl)silyl]oxymorphoestra-1,3,5(10)-triene
• 17«alpha»-Estradiol, TBDMS
• 17«ALPHA»-estradiol, 2tbdms derivative

• 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	0.7225		Relay (... Calculated Property
ΔfG°	133.50	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-707.34	kJ/mol	Relay (... Calculated Property
ΔvapH°	107.48	kJ/mol	Relay (... Calculated Property
IE	7.84	eV	Relay (... Calculated Property
log10WS	-7.27		Relay (... Calculated Property
logPoct/wat	9.317		Crippen Calculated Property
Pc	497.19	kPa	Relay (... Calculated Property ⚠️
Inp	[3530.40; 3530.40]
Inp	3530.40		NIST
Inp	3530.40		NIST
Tboil	709.99	K	Relay (... Calculated Property
Tc	991.55	K	Relay (... Calculated Property
Tfus	405.15	K	Relay (... Calculated Property
Vc	1.646	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Estradiol, bis(tert-butyldimethylsilyl) 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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