Chemical Properties of Benzeneacetonitrile, 3-(trifluoromethyl)- (CAS 2338-76-3)

InChI

InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2

InChI Key

JOIYKSLWXLFGGR-UHFFFAOYSA-N

Formula

C9H6F3N

SMILES

N#CCc1cccc(C(F)(F)F)c1

Molecular Weight¹

185.15

CAS

2338-76-3

Other Names

• Acetonitrile, («alpha»,«alpha»,«alpha»-trifluoro-m-tolyl)-
• («alpha»,«alpha»,«alpha»-Trifluoro-m-tolyl)acetonitrile
• m-(Trifluoromethyl)benzylcyanide
• m-Trifluoromethylphenylacetonitrile
• [3-(Trifluoromethyl)phenyl]acetonitrile
• 3-(Trifluoromethyl)benzeneacetonitrile
• 3-(Trifluoromethyl)benzyl cyanide
• 3-Trifluormethylbenzylcyanide

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[365.50; 365.70]	K	[0.50; 0.50]
Tboilr	365.70	K	0.50	NIST
Tboilr	365.50 ± 0.50	K	0.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.21; 361.24]	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			-1.40990e+01
Coefficient B			8.16400e-01
Coefficient C			-6.19960e-04
Coefficient D			1.78900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.21	J/mol×K	273.00	Calculated Property
Cp,gas	205.05	J/mol×K	353.78	Calculated Property
Cp,gas	238.28	J/mol×K	434.56	Calculated Property
Cp,gas	266.46	J/mol×K	515.33	Calculated Property
Cp,gas	290.16	J/mol×K	596.11	Calculated Property
Cp,gas	309.94	J/mol×K	676.89	Calculated Property
Cp,gas	326.38	J/mol×K	757.67	Calculated Property
Cp,gas	340.03	J/mol×K	838.44	Calculated Property
Cp,gas	351.46	J/mol×K	919.22	Calculated Property
Cp,gas	361.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetonitrile, 3-(trifluoromethyl)-.

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

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