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_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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.20; 323.45]	J/mol×K	[533.64; 742.11]
Cp,gas	272.20	J/mol×K	533.64	Joback Calculated Property
Cp,gas	282.50	J/mol×K	568.38	Joback Calculated Property
Cp,gas	292.03	J/mol×K	603.13	Joback Calculated Property
Cp,gas	300.84	J/mol×K	637.87	Joback Calculated Property
Cp,gas	308.99	J/mol×K	672.62	Joback Calculated Property
Cp,gas	316.51	J/mol×K	707.36	Joback Calculated Property
Cp,gas	323.45	J/mol×K	742.11	Joback Calculated Property

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

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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