Chemical Properties of Benzeneethanamine, N-[(pentafluorophenyl)methylene]-«beta»-[(trimethylsilyl)oxy]- (CAS 55334-63-9)

InChI

InChI=1S/C18H18F5NOSi/c1-26(2,3)25-13(11-7-5-4-6-8-11)10-24-9-12-14(19)16(21)18(23)17(22)15(12)20/h4-9,13H,10H2,1-3H3

InChI Key

OCLLTNUKNVMOOC-UHFFFAOYSA-N

Formula

C18H18F5NOSi

SMILES

C[Si](C)(C)OC(CN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccccc1

Molecular Weight¹

387.42

CAS

55334-63-9

Other Names

• 2-Hydroxy-2-phenylethylamine, 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	0.6646		Relay (1.0) Calculated Property
ΔfG°	-544.46	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-859.25	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	85.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-5.20		Relay (1.0) Calculated Property
logPoct/wat	5.394		Crippen Calculated Property
Pc	1304.87	kPa	Relay (1.0-beta) Calculated Property
Inp	[1859.00; 1859.00]
Inp	1859.00		NIST
Inp	1859.00		NIST
Tboil	595.60	K	Relay (1.0) Calculated Property
Tc	799.15	K	Relay (1.0) Calculated Property
Tfus	326.53	K	Relay (1.0) Calculated Property
Vc	0.951	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzeneethanamine, N-[(pentafluorophenyl)methylene]-«beta»-[(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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