Chemical Properties of Methoxyoestrone (enol)-TMS

InChI

InChI=1S/C25H40O3Si2/c1-25-16-15-18-17-11-13-22(27-29(3,4)5)24(26-2)20(17)10-9-19(18)21(25)12-14-23(25)28-30(6,7)8/h11,13-14,18-19,21H,9-10,12,15-16H2,1-8H3/t18?,19?,21?,25-/m1/s1

InChI Key

OUBUBDDLNRBPBN-AAANETGISA-N

Formula

C25H40O3Si2

SMILES

COc1c(O[Si](C)(C)C)ccc2c1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12

Molecular Weight¹

444.75

Other Names

• 4-Methoxyoestrone, 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	0.7247		Relay (... Calculated Property
ΔfG°	25.89	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-685.49	kJ/mol	Relay (... Calculated Property
ΔvapH°	104.88	kJ/mol	Relay (... Calculated Property
IE	7.65	eV	Relay (... Calculated Property
log10WS	-5.85		Relay (... Calculated Property
logPoct/wat	7.110		Crippen Calculated Property
Pc	150.40	kPa	Relay (... Calculated Property ⚠️
Inp	[2634.00; 2687.00]
Inp	2687.00		NIST
Inp	2634.00		NIST
Inp	2687.00		NIST
Tboil	680.49	K	Relay (... Calculated Property
Tc	937.72	K	Relay (... Calculated Property
Tfus	388.82	K	Relay (... Calculated Property
Vc	1.390	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Methoxyoestrone (enol)-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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