Chemical Properties of 3-Fluoro-5-trifluoromethylbenzamide, N-(3-chlorophenyl)-

InChI

InChI=1S/C14H8ClF4NO/c15-10-2-1-3-12(7-10)20-13(21)8-4-9(14(17,18)19)6-11(16)5-8/h1-7H,(H,20,21)

InChI Key

FLHXUYJCSRUYPA-UHFFFAOYSA-N

Formula

C14H8ClF4NO

SMILES

O=C(Nc1cccc(Cl)c1)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

317.67

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.73	kJ/mol	Joback Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-5.68		Relay (1.0) Calculated Property
logPoct/wat	4.750		Crippen Calculated Property
McVol	191.470	ml/mol	McGowan Calculated Property
Inp	[2097.00; 2097.00]
Inp	2097.00		NIST
Inp	2097.00		NIST
Tboil	602.20	K	Relay (1.0) Calculated Property
Tfus	392.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.46; 559.36]	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			-1.58200e+01
Coefficient B			1.22550e+00
Coefficient C			-8.86780e-04
Coefficient D			2.36460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.46	J/mol×K	273.00	Calculated Property
Cp,gas	317.22	J/mol×K	353.78	Calculated Property
Cp,gas	368.67	J/mol×K	434.56	Calculated Property
Cp,gas	412.58	J/mol×K	515.33	Calculated Property
Cp,gas	449.69	J/mol×K	596.11	Calculated Property
Cp,gas	480.74	J/mol×K	676.89	Calculated Property
Cp,gas	506.48	J/mol×K	757.67	Calculated Property
Cp,gas	527.67	J/mol×K	838.44	Calculated Property
Cp,gas	545.05	J/mol×K	919.22	Calculated Property
Cp,gas	559.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-5-trifluoromethylbenzamide, N-(3-chlorophenyl)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.