Chemical Properties of Benzene, 1-bromo-3-nitro- (CAS 585-79-5)

InChI

InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChI Key

FWIROFMBWVMWLB-UHFFFAOYSA-N

Formula

C6H4BrNO2

SMILES

O=[N+]([O-])c1cccc(Br)c1

Molecular Weight¹

202.00

CAS

585-79-5

Other Names

• 1-Nitro-3-bromobenzene
• 1-bromo-3-nitrobenzene
• 3-Bromonitrobenzene
• 3-Nitrobromobenzene
• NSC 7084
• m-Nitrobromobenzene
• m-bromonitrobenzene

• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• 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
EA	[1.32; 1.42]	eV
EA	1.32 ± 0.10	eV	NIST
EA	1.42 ± 0.05	eV	NIST
ΔfH°gas	87.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.59	kJ/mol	Joback Calculated Property
ΔsubH°	86.80 ± 0.50	kJ/mol	NIST
ΔvapH°	67.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.80 ± 0.10	eV	NIST
log10WS	-3.00		Relay (1.0) Calculated Property
logPoct/wat	2.357		Crippen Calculated Property
McVol	106.560	ml/mol	McGowan Calculated Property
Tboil	525.73	K	Relay (1.0) Calculated Property
Tfus	[327.00; 329.15]	K
Tfus	327.65 ± 1.50	K	NIST
Tfus	327.00 ± 1.50	K	NIST
Tfus	329.15 ± 3.00	K	NIST

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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.41; 248.81]	J/mol×K	[586.54; 857.22]
Cp,gas	207.41	J/mol×K	586.54	Joback Calculated Property
Cp,gas	216.13	J/mol×K	631.65	Joback Calculated Property
Cp,gas	224.03	J/mol×K	676.77	Joback Calculated Property
Cp,gas	231.19	J/mol×K	721.88	Joback Calculated Property
Cp,gas	237.67	J/mol×K	766.99	Joback Calculated Property
Cp,gas	243.52	J/mol×K	812.10	Joback Calculated Property
Cp,gas	248.81	J/mol×K	857.22	Joback Calculated Property
ΔsubH	87.00 ± 0.50	kJ/mol	287.50	NIST
Psub	[1.41e-04; 1.07e-03]	kPa	[279.57; 295.17]
Psub	1.43e-04	kPa	279.57	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.42e-04	kPa	279.57	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.41e-04	kPa	279.57	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.84e-04	kPa	281.21	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.83e-04	kPa	281.21	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.81e-04	kPa	281.21	Thermochemical study of the monobromonitrobenzene isomers
Psub	2.38e-04	kPa	283.14	Thermochemical study of the monobromonitrobenzene isomers
Psub	2.37e-04	kPa	283.14	Thermochemical study of the monobromonitrobenzene isomers
Psub	2.36e-04	kPa	283.14	Thermochemical study of the monobromonitrobenzene isomers
Psub	3.01e-04	kPa	285.16	Thermochemical study of the monobromonitrobenzene isomers
Psub	2.99e-04	kPa	285.16	Thermochemical study of the monobromonitrobenzene isomers
Psub	2.94e-04	kPa	285.16	Thermochemical study of the monobromonitrobenzene isomers
Psub	3.98e-04	kPa	287.19	Thermochemical study of the monobromonitrobenzene isomers
Psub	3.85e-04	kPa	287.19	Thermochemical study of the monobromonitrobenzene isomers
Psub	3.81e-04	kPa	287.19	Thermochemical study of the monobromonitrobenzene isomers
Psub	5.07e-04	kPa	289.39	Thermochemical study of the monobromonitrobenzene isomers
Psub	5.06e-04	kPa	289.39	Thermochemical study of the monobromonitrobenzene isomers
Psub	4.96e-04	kPa	289.39	Thermochemical study of the monobromonitrobenzene isomers
Psub	6.49e-04	kPa	291.16	Thermochemical study of the monobromonitrobenzene isomers
Psub	6.50e-04	kPa	291.16	Thermochemical study of the monobromonitrobenzene isomers
Psub	6.35e-04	kPa	291.16	Thermochemical study of the monobromonitrobenzene isomers
Psub	8.17e-04	kPa	293.15	Thermochemical study of the monobromonitrobenzene isomers
Psub	8.15e-04	kPa	293.15	Thermochemical study of the monobromonitrobenzene isomers
Psub	7.90e-04	kPa	293.15	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.07e-03	kPa	295.17	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.05e-03	kPa	295.17	Thermochemical study of the monobromonitrobenzene isomers
Psub	1.03e-03	kPa	295.17	Thermochemical study of the monobromonitrobenzene isomers

Similar Compounds

Find more compounds similar to Benzene, 1-bromo-3-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
• Thermochemical study of the monobromonitrobenzene isomers
• Joback Method
• McGowan Method
• NIST Webbook

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