Chemical Properties of «alpha»,«alpha»,«alpha»-Trifluoro-o-tolunitrile (CAS 447-60-9)

InChI

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

InChI Key

SOZGHDCEWOLLHV-UHFFFAOYSA-N

Formula

C8H4F3N

SMILES

N#Cc1ccccc1C(F)(F)F

Molecular Weight¹

171.12

CAS

447-60-9

Other Names

• 2-Trifluoromethylbenzonitrile
• Benzonitrile, 2-(trifluoromethyl)-
• alpha,alpha,alpha-Trifluoro-o-tolunitrile
• o-Tolunitrile, alpha,alpha,alpha-trifluoro-
• o-Trifluoromethylbenzonitrile
• «alpha»,«alpha»,«alpha»-trifluoro-2-toluonitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[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 «alpha»,«alpha»,«alpha»-Trifluoro-o-tolunitrile.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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