Chemical Properties of 1,3,5(10)-Oestratriene-2-methoxy-3,16«alpha»,17«beta»-triol, 3-TMS-16,17-PFP

InChI

InChI=1S/C28H32F10O6Si/c1-24-9-8-14-15(7-6-13-10-19(44-45(3,4)5)18(41-2)11-16(13)14)17(24)12-20(42-22(39)25(29,30)27(33,34)35)21(24)43-23(40)26(31,32)28(36,37)38/h10-11,14-15,17,20-21H,6-9,12H2,1-5H3/t14-,15+,17-,20+,21-,24-/m1/s1

InChI Key

SFSIUCRRYZKGTO-WVFSITQTSA-N

Formula

C28H32F10O6Si

SMILES

COc1cc2c(cc1O[Si](C)(C)C)CCC1C2CCC2(C)C1CC(OC(=O)C(F)(F)C(F)(F)F)C2OC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

682.62

• 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	0.9397		Relay (... Calculated Property
ΔfG°	-2227.52	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-3247.23	kJ/mol	Relay (... Calculated Property
ΔvapH°	130.04	kJ/mol	Relay (... Calculated Property
IE	8.77	eV	Relay (... Calculated Property
log10WS	-8.53		Relay (... Calculated Property
logPoct/wat	7.594		Crippen Calculated Property
Pc	-318.84	kPa	Relay (... Calculated Property ⚠️
Inp	[2747.00; 2747.00]
Inp	2747.00		NIST
Inp	2747.00		NIST
Tboil	709.08	K	Relay (... Calculated Property
Tc	917.04	K	Relay (... Calculated Property
Tfus	407.52	K	Relay (... Calculated Property
Vc	1.578	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5(10)-Oestratriene-2-methoxy-3,16«alpha»,17«beta»-triol, 3-TMS-16,17-PFP.

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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