Chemical Properties of Methyl 3-(N-trifluoroacetylamino)benzoate

InChI

InChI=1S/C10H8F3NO3/c1-17-8(15)6-3-2-4-7(5-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

InChI Key

KZAHZSHFBNWZPX-UHFFFAOYSA-N

Formula

C10H8F3NO3

SMILES

COC(=O)c1cccc(NC(=O)C(F)(F)F)c1

Molecular Weight¹

247.17

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.5926		Relay (1.0) Calculated Property
ΔfH°gas	-1063.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.20	kJ/mol	Joback Calculated Property
ΔvapH°	75.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-2.59		Relay (1.0) Calculated Property
logPoct/wat	1.974		Crippen Calculated Property
McVol	152.300	ml/mol	McGowan Calculated Property
Pc	2778.85	kPa	Joback Calculated Property
Inp	[1529.00; 1529.00]
Inp	1529.00		NIST
Inp	1529.00		NIST
Tboil	540.03	K	Relay (1.0) Calculated Property
Tc	741.11	K	Relay (1.0) Calculated Property
Tfus	372.13	K	Relay (1.0) Calculated Property
Vc	0.538	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.50; 470.37]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.50000e-01
Coefficient B			9.70020e-01
Coefficient C			-6.40660e-04
Coefficient D			1.41460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.50	J/mol×K	273.00	Calculated Property
Cp,gas	268.80	J/mol×K	353.78	Calculated Property
Cp,gas	311.70	J/mol×K	434.56	Calculated Property
Cp,gas	348.65	J/mol×K	515.33	Calculated Property
Cp,gas	380.10	J/mol×K	596.11	Calculated Property
Cp,gas	406.48	J/mol×K	676.89	Calculated Property
Cp,gas	428.25	J/mol×K	757.67	Calculated Property
Cp,gas	445.86	J/mol×K	838.44	Calculated Property
Cp,gas	459.75	J/mol×K	919.22	Calculated Property
Cp,gas	470.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 3-(N-trifluoroacetylamino)benzoate.

Sources

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

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