Chemical Properties of 3-Trifluoromethylbenzoylacetonitrile

InChI

InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2

InChI Key

GEPORLBYZLQDOB-UHFFFAOYSA-N

Formula

C10H6F3NO

SMILES

N#CCC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

213.16

• 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).
• IE : Ionization energy (eV).
• 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, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[188.35; 401.85]	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			-7.64900e+00
Coefficient B			8.83400e-01
Coefficient C			-6.55660e-04
Coefficient D			1.81760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.35	J/mol×K	273.00	Calculated Property
Cp,gas	230.86	J/mol×K	353.78	Calculated Property
Cp,gas	267.34	J/mol×K	434.56	Calculated Property
Cp,gas	298.35	J/mol×K	515.33	Calculated Property
Cp,gas	324.47	J/mol×K	596.11	Calculated Property
Cp,gas	346.28	J/mol×K	676.89	Calculated Property
Cp,gas	364.34	J/mol×K	757.67	Calculated Property
Cp,gas	379.24	J/mol×K	838.44	Calculated Property
Cp,gas	391.55	J/mol×K	919.22	Calculated Property
Cp,gas	401.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoylacetonitrile.

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.