Chemical Properties of Benzeneethanamine, N-[(pentafluorophenyl)methylene]-4-[(trimethylsilyl)oxy]- (CAS 55334-64-0)

InChI

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

InChI Key

RQUNKHLYXVYWLK-UHFFFAOYSA-N

Formula

C18H18F5NOSi

SMILES

C[Si](C)(C)Oc1ccc(CCN=Cc2c(F)c(F)c(F)c(F)c2F)cc1

Molecular Weight¹

387.42

CAS

55334-64-0

Other Names

• Tyramine, 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	0.7504		Relay (1.0) Calculated Property
ΔfG°	-573.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-889.10	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.50	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-6.22		Relay (1.0) Calculated Property
logPoct/wat	5.257		Crippen Calculated Property
Pc	1218.47	kPa	Relay (1.0-beta) Calculated Property
Inp	[2012.00; 2012.00]
Inp	2012.00		NIST
Inp	2012.00		NIST
Tboil	617.00	K	Relay (1.0) Calculated Property
Tc	810.56	K	Relay (1.0) Calculated Property
Tfus	343.34	K	Relay (1.0) Calculated Property
Vc	0.964	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzeneethanamine, N-[(pentafluorophenyl)methylene]-4-[(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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