Chemical Properties of Benzophenone, 2-amino-2'-fluoro-5-nitro (CAS 344-80-9)

InChI

InChI=1S/C13H9FN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2

InChI Key

ZTEHQPVGEHUXHI-UHFFFAOYSA-N

Formula

C13H9FN2O3

SMILES

Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F

Molecular Weight¹

260.22

CAS

344-80-9

Other Names

• 2-amino-5-nitro-2'-fluorobenzophenone
• 2-Amino-2'-fluoro-5-nitrobenzophenone

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-175.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.58	kJ/mol	Joback Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-3.91		Relay (1.0) Calculated Property
logPoct/wat	2.547		Crippen Calculated Property
McVol	177.250	ml/mol	McGowan Calculated Property
Inp	[2335.00; 2401.00]
Inp	2335.00		NIST
Inp	2401.00		NIST
Inp	2344.00		NIST
Inp	2335.00		NIST
Inp	2363.00		NIST
Inp	2363.00		NIST
Inp	2401.00		NIST
Tboil	634.04	K	Relay (1.0) Calculated Property
Tfus	427.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[231.07; 522.13]	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			-8.41000e+00
Coefficient B			1.04756e+00
Coefficient C			-6.64180e-04
Coefficient D			1.47160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.07	J/mol×K	273.00	Calculated Property
Cp,gas	285.58	J/mol×K	353.78	Calculated Property
Cp,gas	333.47	J/mol×K	434.56	Calculated Property
Cp,gas	375.19	J/mol×K	515.33	Calculated Property
Cp,gas	411.21	J/mol×K	596.11	Calculated Property
Cp,gas	442.00	J/mol×K	676.89	Calculated Property
Cp,gas	468.02	J/mol×K	757.67	Calculated Property
Cp,gas	489.74	J/mol×K	838.44	Calculated Property
Cp,gas	507.62	J/mol×K	919.22	Calculated Property
Cp,gas	522.13	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzophenone, 2-amino-2'-fluoro-5-nitro.

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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