Chemical Properties of 3,5-Bis(trifluoromethyl)nitrobenzene (CAS 328-75-6)

InChI

InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H

InChI Key

GMUWJDVVXLBMEZ-UHFFFAOYSA-N

Formula

C8H3F6NO2

SMILES

O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Molecular Weight¹

259.11

CAS

328-75-6

Other Names

• 3,5-di(Trifluoromethyl)nitrobenzene
• 5-Nitro-1,3-bis(trifluoromethyl)benzene
• «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-Hexafluoro-5-nitro-m-xylene
• Benzene, 1-nitro-3,5-bis(trifluoromethyl)-
• «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-hexafluoro-5-nitroxylene

• 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	[196.48; 399.04]	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			-1.66000e+01
Coefficient B			9.87660e-01
Coefficient C			-8.28920e-04
Coefficient D			2.56900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.48	J/mol×K	273.00	Calculated Property
Cp,gas	240.44	J/mol×K	353.78	Calculated Property
Cp,gas	277.14	J/mol×K	434.56	Calculated Property
Cp,gas	307.40	J/mol×K	515.33	Calculated Property
Cp,gas	332.02	J/mol×K	596.11	Calculated Property
Cp,gas	351.82	J/mol×K	676.89	Calculated Property
Cp,gas	367.61	J/mol×K	757.67	Calculated Property
Cp,gas	380.20	J/mol×K	838.44	Calculated Property
Cp,gas	390.40	J/mol×K	919.22	Calculated Property
Cp,gas	399.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Bis(trifluoromethyl)nitrobenzene.

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

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.
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