Chemical Properties of Benzeneethanamine, N-[(pentafluorophenyl)methylene]-3,4-bis[(trimethylsilyl)oxy]- (CAS 50314-21-1)

InChI

InChI=1S/C21H26F5NO2Si2/c1-30(2,3)28-15-8-7-13(11-16(15)29-31(4,5)6)9-10-27-12-14-17(22)19(24)21(26)20(25)18(14)23/h7-8,11-12H,9-10H2,1-6H3

InChI Key

XLVPTHFHTULEAF-UHFFFAOYSA-N

Formula

C21H26F5NO2Si2

SMILES

C[Si](C)(C)Oc1ccc(CCN=Cc2c(F)c(F)c(F)c(F)c2F)cc1O[Si](C)(C)C

Molecular Weight¹

475.60

CAS

50314-21-1

Other Names

• N-(Pentafluorobenzylidene)-3,4-bis(trimethylsiloxy) phenylethylamine
• Dopamine, 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	0.8804		Relay (1.0) Calculated Property
ΔfG°	-667.40	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1181.06	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	91.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-6.76		Relay (1.0) Calculated Property
logPoct/wat	6.471		Crippen Calculated Property
Pc	663.51	kPa	Relay (1.0-beta) Calculated Property
Inp	[2198.00; 2296.00]
Inp	2198.00		NIST
Inp	2296.00		NIST
Inp	2198.00		NIST
Tboil	641.62	K	Relay (1.0) Calculated Property
Tc	843.78	K	Relay (1.0) Calculated Property
Tfus	359.73	K	Relay (1.0) Calculated Property
Vc	1.257	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzeneethanamine, N-[(pentafluorophenyl)methylene]-3,4-bis[(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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