Chemical Properties of 16A-Hydroxyoestrone, TMS

InChI

InChI=1S/C24H36O3Si2/c1-24-13-12-19-18-11-9-17(26-28(2,3)4)14-16(18)8-10-20(19)21(24)15-22(23(24)25)27-29(5,6)7/h9,11-14,19-22H,8,10,15H2,1-7H3/t19?,20?,21?,22-,24+/m0/s1

InChI Key

DLIXIBQIYUGRNJ-TZCGXBFMSA-N

Formula

C24H36O3Si2

SMILES

CC12C=CC3c4ccc(O[Si](C)(C)C)cc4CCC3C1CC(O[Si](C)(C)C)C2=O

Molecular Weight¹

428.71

• 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	0.6422		Relay (... Calculated Property
ΔfG°	19.60	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-646.01	kJ/mol	Relay (... Calculated Property
ΔvapH°	102.75	kJ/mol	Relay (... Calculated Property
IE	8.21	eV	Relay (... Calculated Property
log10WS	-5.39		Relay (... Calculated Property
logPoct/wat	5.931		Crippen Calculated Property
Pc	302.60	kPa	Relay (... Calculated Property ⚠️
Inp	[2750.00; 2750.00]
Inp	2750.00		NIST
Inp	2750.00		NIST
Inp	2750.00		NIST
Tboil	676.71	K	Relay (... Calculated Property
Tc	935.87	K	Relay (... Calculated Property
Tfus	413.46	K	Relay (... Calculated Property
Vc	1.307	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 16A-Hydroxyoestrone, 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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