Chemical Properties of 11-Dehydroestradiol, TMS

InChI

InChI=1S/C24H38O2Si2/c1-24-15-14-20-19-11-9-18(25-27(2,3)4)16-17(19)8-10-21(20)22(24)12-13-23(24)26-28(5,6)7/h9,11,14-16,20-23H,8,10,12-13H2,1-7H3/t20?,21?,22?,23-,24-/m1/s1

InChI Key

FXHWAZNSHXQSOJ-WQABULOPSA-N

Formula

C24H38O2Si2

SMILES

CC12C=CC3c4ccc(O[Si](C)(C)C)cc4CCC3C1CCC2O[Si](C)(C)C

Molecular Weight¹

414.73

• 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	0.6191		Relay (1.0) Calculated Property
ΔfG°	125.09	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-524.63	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-5.97		Relay (1.0) Calculated Property
logPoct/wat	6.752		Crippen Calculated Property
Pc	351.62	kPa	Relay (1.0-beta) Calculated Property
Inp	[2549.00; 2549.00]
Inp	2549.00		NIST
Inp	2549.00		NIST
Inp	2549.00		NIST
Tboil	674.51	K	Relay (1.0) Calculated Property
Tc	911.05	K	Relay (1.0) Calculated Property
Tfus	395.01	K	Relay (1.0) Calculated Property
Vc	1.312	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 11-Dehydroestradiol, 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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