Chemical Properties of Benzene, pentafluoronitro- (CAS 880-78-4)

InChI

InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

InChI Key

INUOFQAJCYUOJR-UHFFFAOYSA-N

Formula

C6F5NO2

SMILES

O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

213.06

CAS

880-78-4

Other Names

• Nitropentafluorobenzene
• Pentafluoronitrobenzene
• 1,2,3,4,5-Pentafluoro-6-nitrobenzene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
EA	[1.45; 1.50]	eV
EA	1.45 ± 0.11	eV	NIST
EA	1.50 ± 0.25	eV	NIST
ΔfusH°	30.15	kJ/mol	Joback Calculated Property
IE	10.66	eV	NIST
log10WS	-4.56		Relay (1.0) Calculated Property
logPoct/wat	2.290		Crippen Calculated Property
McVol	97.910	ml/mol	McGowan Calculated Property
S°liquid	323.13	J/mol×K	NIST
Tboil	432.70	K	NIST
Tfus	312.68	K	Relay (1.0) Calculated Property
Ttriple	[250.50; 250.50]	K
Ttriple	250.50 ± 0.20	K	NIST
Ttriple	250.50 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.45; 250.35]	J/mol×K	[536.45; 736.58]
Cp,gas	217.45	J/mol×K	536.45	Joback Calculated Property
Cp,gas	223.73	J/mol×K	569.80	Joback Calculated Property
Cp,gas	229.68	J/mol×K	603.16	Joback Calculated Property
Cp,gas	235.32	J/mol×K	636.51	Joback Calculated Property
Cp,gas	240.64	J/mol×K	669.87	Joback Calculated Property
Cp,gas	245.65	J/mol×K	703.22	Joback Calculated Property
Cp,gas	250.35	J/mol×K	736.58	Joback Calculated Property
Cp,liquid	272.96	J/mol×K	298.15	NIST
ΔfusH	[11.81; 11.81]	kJ/mol	[250.50; 250.50]
ΔfusH	11.81	kJ/mol	250.50	NIST
ΔfusH	11.81	kJ/mol	250.50	NIST
ΔfusH	11.81	kJ/mol	250.50	NIST
ΔfusH	11.81	kJ/mol	250.50	NIST
ΔfusS	[47.13; 47.13]	J/mol×K	[250.50; 250.50]
ΔfusS	47.13	J/mol×K	250.50	NIST
ΔfusS	47.13	J/mol×K	250.50	NIST

Similar Compounds

Find more compounds similar to Benzene, pentafluoronitro-.

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.
These property values are available through the Cheméo API. A free account gives you an access key.