Chemical Properties of Benzonitrile, 4-(trifluoromethyl)-

InChI

InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H

InChI Key

DRNJIKRLQJRKMM-UHFFFAOYSA-N

Formula

C8H4F3N

SMILES

N#Cc1ccc(C(F)(F)F)cc1

Molecular Weight¹

171.12

Other Names

• 4-Trifluoromethylbenzoic acid nitrile
• 4-Trifluoromethylbenzonitrile
• Benzonitrile, p-(trifluoromethyl)-
• p-(Trifluoromethyl)benzonitrile
• p-Cyanobenzotrifluoride
• p-Tolunitrile, alpha,alpha,alpha-trifluoro-
• p-Tolunitrile, «alpha»,«alpha»,«alpha»-trifluoro-
• «alpha»,«alpha»,«alpha»-Trifluoro-p-toluonitrile
• «alpha»,«alpha»,«alpha»-trifluoro-4-toluonitrile

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[353.50; 353.70]	K	[2.70; 2.70]
Tboilr	353.70	K	2.70	NIST
Tboilr	353.50 ± 0.50	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.00; 309.65]	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			-1.31900e+01
Coefficient B			7.21400e-01
Coefficient C			-5.65560e-04
Coefficient D			1.67000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.00	J/mol×K	273.00	Calculated Property
Cp,gas	178.64	J/mol×K	353.78	Calculated Property
Cp,gas	207.20	J/mol×K	434.56	Calculated Property
Cp,gas	231.23	J/mol×K	515.33	Calculated Property
Cp,gas	251.25	J/mol×K	596.11	Calculated Property
Cp,gas	267.78	J/mol×K	676.89	Calculated Property
Cp,gas	281.36	J/mol×K	757.67	Calculated Property
Cp,gas	292.51	J/mol×K	838.44	Calculated Property
Cp,gas	301.77	J/mol×K	919.22	Calculated Property
Cp,gas	309.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 4-(trifluoromethyl)-.

Sources

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

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