Chemical Properties of 6-Fluoro-3-trifluoromethylbenzoic acid, 2-dimethylaminoethyl ester

InChI

InChI=1S/C12H13F4NO2/c1-17(2)5-6-19-11(18)9-7-8(12(14,15)16)3-4-10(9)13/h3-4,7H,5-6H2,1-2H3

InChI Key

SLOQOUDOFJEKOQ-UHFFFAOYSA-N

Formula

C12H13F4NO2

SMILES

CN(C)CCOC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

279.23

Other Names

• 6-Fluoro-3-trifluorobenzoic acid, 2-dimethylaminoethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.6322		Relay (1.0) Calculated Property
ΔfG°	-756.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1127.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.81	kJ/mol	Joback Calculated Property
ΔvapH°	68.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-2.83		Relay (1.0) Calculated Property
logPoct/wat	2.563		Crippen Calculated Property
McVol	180.680	ml/mol	McGowan Calculated Property
Pc	2092.66	kPa	Joback Calculated Property
Inp	[1488.00; 1488.00]
Inp	1488.00		NIST
Inp	1488.00		NIST
Tboil	523.43	K	Relay (1.0) Calculated Property
Tc	718.18	K	Relay (1.0) Calculated Property
Tfus	352.72	K	Relay (1.0) Calculated Property
Vc	0.674	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[465.78; 534.39]	J/mol×K	[593.18; 774.75]
Cp,gas	465.78	J/mol×K	593.18	Joback Calculated Property
Cp,gas	479.04	J/mol×K	623.44	Joback Calculated Property
Cp,gas	491.53	J/mol×K	653.70	Joback Calculated Property
Cp,gas	503.28	J/mol×K	683.97	Joback Calculated Property
Cp,gas	514.32	J/mol×K	714.23	Joback Calculated Property
Cp,gas	524.68	J/mol×K	744.49	Joback Calculated Property
Cp,gas	534.39	J/mol×K	774.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-3-trifluoromethylbenzoic acid, 2-dimethylaminoethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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