Chemical Properties of 3-Amino-3-(4-fluorophenyl)propionic acid, N-dimethylaminomethylene-, methyl ester

InChI

InChI=1S/C13H17FN2O2/c1-16(2)9-15-12(8-13(17)18-3)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3

InChI Key

FFMCISCRMFDWSV-UHFFFAOYSA-N

Formula

C13H17FN2O2

SMILES

COC(=O)CC(N=CN(C)C)c1ccc(F)cc1

Molecular Weight¹

252.28

• 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	0.5940		Relay (1.0) Calculated Property
ΔfG°	-58.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-441.19	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	85.44	kJ/mol	Relay (1.0) Calculated Property
IE	7.86	eV	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	2.020		Crippen Calculated Property
McVol	195.140	ml/mol	McGowan Calculated Property
Pc	1978.82	kPa	Joback Calculated Property
Inp	[1734.00; 1734.00]
Inp	1734.00		NIST
Inp	1734.00		NIST
Tboil	566.74	K	Relay (1.0) Calculated Property
Tc	789.74	K	Relay (1.0) Calculated Property
Tfus	330.75	K	Relay (1.0) Calculated Property
Vc	0.690	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Amino-3-(4-fluorophenyl)propionic acid, N-dimethylaminomethylene-, methyl ester.

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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