Chemical Properties of Benzeneethanamine, 4-methoxy-N-[(pentafluorophenyl)methylene]-3-[(trimethylsilyl)oxy]- (CAS 55556-73-5)

InChI

InChI=1S/C19H20F5NO2Si/c1-26-13-6-5-11(9-14(13)27-28(2,3)4)7-8-25-10-12-15(20)17(22)19(24)18(23)16(12)21/h5-6,9-10H,7-8H2,1-4H3

InChI Key

XSRGUHNJXDKJOO-UHFFFAOYSA-N

Formula

C19H20F5NO2Si

SMILES

COc1ccc(CCN=Cc2c(F)c(F)c(F)c(F)c2F)cc1O[Si](C)(C)C

Molecular Weight¹

417.45

CAS

55556-73-5

Other Names

• 2-(3-Hydroxy-4-methoxyphenyl)ethylamine, PFB-imine, 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	0.8329		Relay (1.0) Calculated Property
ΔfG°	-676.13	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1034.33	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	92.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.41	eV	Relay (1.0) Calculated Property
log10WS	-6.19		Relay (1.0) Calculated Property
logPoct/wat	5.266		Crippen Calculated Property
Pc	1026.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[2127.00; 2127.00]
Inp	2127.00		NIST
Inp	2127.00		NIST
Tboil	635.12	K	Relay (1.0) Calculated Property
Tc	831.17	K	Relay (1.0) Calculated Property
Tfus	360.96	K	Relay (1.0) Calculated Property
Vc	1.036	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzeneethanamine, 4-methoxy-N-[(pentafluorophenyl)methylene]-3-[(trimethylsilyl)oxy]-.

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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