Chemical Properties of Benzeneethanamine, 3,4-dimethoxy-N-[(pentafluorophenyl)methylene]- (CAS 55334-05-9)

InChI

InChI=1S/C17H14F5NO2/c1-24-11-4-3-9(7-12(11)25-2)5-6-23-8-10-13(18)15(20)17(22)16(21)14(10)19/h3-4,7-8H,5-6H2,1-2H3

InChI Key

OVZBSJFTHDKGIV-UHFFFAOYSA-N

Formula

C17H14F5NO2

SMILES

COc1ccc(CCN=Cc2c(F)c(F)c(F)c(F)c2F)cc1OC

Molecular Weight¹

359.29

CAS

55334-05-9

Other Names

• 2-(3,4-Dimethoxyphenyl)ethylamine, PFB-imine

• 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.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	0.7985		Relay (1.0) Calculated Property
ΔfG°	-669.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-863.73	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	96.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-5.64		Relay (1.0) Calculated Property
logPoct/wat	4.061		Crippen Calculated Property
McVol	229.140	ml/mol	McGowan Calculated Property
Pc	1416.50	kPa	Joback Calculated Property
Inp	[2075.00; 2075.00]
Inp	2075.00		NIST
Inp	2075.00		NIST
Tboil	623.59	K	Relay (1.0) Calculated Property
Tc	834.75	K	Relay (1.0) Calculated Property
Tfus	366.69	K	Relay (1.0) Calculated Property
Vc	0.836	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

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
• Joback Method
• McGowan Method
• NIST Webbook

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