Chemical Properties of Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)- (CAS 777-37-7)

InChI

InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H

InChI Key

HQROXDLWVGFPDE-UHFFFAOYSA-N

Formula

C7H3ClF3NO2

SMILES

O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1

Molecular Weight¹

225.55

CAS

777-37-7

Other Names

• 2-(Trifluoromethyl)-4-nitrochlorobenzene
• 2-Chloro-5-nitrobenzotrifluoride
• 2-Chloro-«alpha»,«alpha»,«alpha»-trifluoro-5-nitrotoluene
• 3-(Trifluoromethyl)-4-chloronitrobenzene
• 4-Chloro-3-(trifluoromethyl)nitrobenzene
• Toluene, 2-chloro-«alpha»,«alpha»,«alpha»-trifluoro-5-nitro-

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[375.50; 389.50]	K	[0.70; 2.40]
Tboilr	375.50 ± 0.50	K	0.70	NIST
Tboilr	381.20	K	1.30	NIST
Tboilr	389.50 ± 1.50	K	2.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.53; 333.04]	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			3.40000e+00
Coefficient B			7.38260e-01
Coefficient C			-5.73920e-04
Coefficient D			1.65300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.53	J/mol×K	273.00	Calculated Property
Cp,gas	200.07	J/mol×K	353.78	Calculated Property
Cp,gas	229.40	J/mol×K	434.56	Calculated Property
Cp,gas	254.06	J/mol×K	515.33	Calculated Property
Cp,gas	274.56	J/mol×K	596.11	Calculated Property
Cp,gas	291.43	J/mol×K	676.89	Calculated Property
Cp,gas	305.19	J/mol×K	757.67	Calculated Property
Cp,gas	316.36	J/mol×K	838.44	Calculated Property
Cp,gas	325.47	J/mol×K	919.22	Calculated Property
Cp,gas	333.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-.

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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