Chemical Properties of 17«beta»-Oestradiol, 2-methoxy, TMS

InChI

InChI=1S/C25H42O3Si2/c1-25-14-13-18-19(21(25)11-12-24(25)28-30(6,7)8)10-9-17-15-23(27-29(3,4)5)22(26-2)16-20(17)18/h15-16,18-19,21,24H,9-14H2,1-8H3/t18-,19?,21-,24-,25-/m1/s1

InChI Key

FLTQSMBAZOOLHF-MSHFZODBSA-N

Formula

C25H42O3Si2

SMILES

COc1cc2c(cc1O[Si](C)(C)C)CCC1C2CCC2(C)C(O[Si](C)(C)C)CCC12

Molecular Weight¹

446.77

• 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	0.7343		Relay (1.0) Calculated Property
ΔfG°	-23.37	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-741.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	107.33	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-5.98		Relay (1.0) Calculated Property
logPoct/wat	6.985		Crippen Calculated Property
Pc	163.76	kPa	Relay (1.0-beta) Calculated Property
Inp	[2765.00; 2773.00]
Inp	2765.00		NIST
Inp	2773.00		NIST
Inp	2765.00		NIST
Tboil	692.59	K	Relay (1.0) Calculated Property
Tc	943.71	K	Relay (1.0) Calculated Property
Tfus	395.72	K	Relay (1.0) Calculated Property
Vc	1.404	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 17«beta»-Oestradiol, 2-methoxy, 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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