Chemical Properties of Isonormethanephrine, N-TFA-O-TMS

InChI

InChI=1S/C17H28F3NO4Si2/c1-23-13-9-8-12(10-14(13)24-26(2,3)4)15(25-27(5,6)7)11-21-16(22)17(18,19)20/h8-10,15H,11H2,1-7H3,(H,21,22)

InChI Key

WXBNDUVLOQIRSJ-UHFFFAOYSA-N

Formula

C17H28F3NO4Si2

SMILES

COc1ccc(C(CNC(=O)C(F)(F)F)O[Si](C)(C)C)cc1O[Si](C)(C)C

Molecular Weight¹

423.57

• 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	0.7592		Relay (1.0) Calculated Property
ΔfG°	-781.16	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1522.83	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	82.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-2.30		Relay (1.0) Calculated Property
logPoct/wat	4.480		Crippen Calculated Property
Pc	621.97	kPa	Relay (1.0-beta) Calculated Property
Inp	[1847.00; 1847.00]
Inp	1847.00		NIST
Inp	1847.00		NIST
Tboil	589.80	K	Relay (1.0) Calculated Property
Tc	773.55	K	Relay (1.0) Calculated Property
Tfus	363.91	K	Relay (1.0) Calculated Property
Vc	1.150	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isonormethanephrine, N-TFA-O-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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