Chemical Properties of Benzene, nitro- (CAS 98-95-3)

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InChI

InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

InChI Key

LQNUZADURLCDLV-UHFFFAOYSA-N

Formula

C6H5NO2

SMILES

O=[N+]([O-])c1ccccc1

Molecular Weight¹

123.11

CAS

98-95-3

Other Names

• Essence of Mirbane
• Essence of Myrbane
• Mirbane oil
• NCI-C60082
• NSC 9573
• Nitrobenzeen
• Nitrobenzen
• Nitrobenzene
• Nitrobenzol
• Oil of Mirbane
• Oil of Myrbane
• Rcra waste number U169
• UN 1662

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• PAff: Proton affinity (kJ/mol).
• BasG: Gas basicity (kJ/mol).
• Δ_cH°_liquid: Standard liquid enthalpy of combustion (kJ/mol).
• 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_fG°: Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas: Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid: Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH°: Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH: Enthalpy of fusion at a given temperature (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).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• 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_c: Critical Temperature (K).
• T_fus: Normal melting (fusion) point (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	800.30	kJ/mol	NIST
BasG	769.50	kJ/mol	NIST
ΔcH°liquid	-3088.08 ± 0.42	kJ/mol	NIST
ΔcH°liquid	-3096.00	kJ/mol	NIST
ΔcH°liquid	-3073.80	kJ/mol	NIST
EA	[0.40; 1.18]	eV
EA	1.00 ± 0.01	eV	NIST
EA	1.01 ± 0.10	eV	NIST
EA	1.00 ± 0.06	eV	NIST
EA	1.00 ± 0.02	eV	NIST
EA	1.02 ± 0.05	eV	NIST
EA	1.18 ± 0.05	eV	NIST
EA	1.10	eV	NIST
EA	0.70 ± 0.20	eV	NIST
EA	Outlier 0.40	eV	NIST
ΔfG°	147.60	kJ/mol	Joback Calculated Property
ΔfH°gas	68.53 ± 0.67	kJ/mol	NIST
ΔfH°liquid	12.50 ± 0.54	kJ/mol	NIST
ΔfH°liquid	-16.00	kJ/mol	NIST
ΔfusH°	16.70	kJ/mol	Joback Calculated Property
ΔvapH°	[54.50; 56.10]	kJ/mol
ΔvapH°	54.50	kJ/mol	NIST
ΔvapH°	55.01 ± 0.02	kJ/mol	NIST
ΔvapH°	55.00	kJ/mol	NIST
ΔvapH°	56.10 ± 1.70	kJ/mol	NIST
IE	[9.60; 10.80]	eV
IE	9.94 ± 0.08	eV	NIST
IE	9.67	eV	NIST
IE	9.80	eV	NIST
IE	10.16 ± 0.08	eV	NIST
IE	9.92	eV	NIST
IE	10.16 ± 0.08	eV	NIST
IE	9.87 ± 0.05	eV	NIST
IE	9.93	eV	NIST
IE	9.60	eV	NIST
IE	9.99	eV	NIST
IE	9.99 ± 0.01	eV	NIST
IE	9.85 ± 0.03	eV	NIST
IE	9.94 ± 0.03	eV	NIST
IE	9.90	eV	NIST
IE	9.86 ± 0.05	eV	NIST
IE	9.90 ± 0.03	eV	NIST
IE	10.16 ± 0.04	eV	NIST
IE	9.70 ± 0.10	eV	NIST
IE	9.92	eV	NIST
IE	9.86	eV	NIST
IE	9.90	eV	NIST
IE	9.92	eV	NIST
IE	9.93	eV	NIST
IE	Outlier 10.80	eV	NIST
IE	9.93	eV	NIST
IE	10.10 ± 0.10	eV	NIST
IE	9.88 ± 0.01	eV	NIST
IE	10.26	eV	NIST
logPoct/wat	1.595		Crippen Calculated Property
Pc	4749.69	kPa	Joback Calculated Property
S°liquid	224.30	J/mol×K	NIST
Tboil	[478.15; 485.09]	K
Tboil	483.80 ± 0.40	K	NIST
Tboil	484.00 ± 1.00	K	NIST
Tboil	484.20 ± 0.50	K	NIST
Tboil	483.70 ± 0.50	K	NIST
Tboil	484.00	K	NIST
Tboil	483.70 ± 0.50	K	NIST
Tboil	483.55 ± 0.40	K	NIST
Tboil	483.71 ± 0.40	K	NIST
Tboil	483.95 ± 0.70	K	NIST
Tboil	481.10 ± 1.00	K	NIST
Tboil	483.95 ± 0.50	K	NIST
Tboil	485.09 ± 0.25	K	NIST
Tboil	482.15 ± 1.00	K	NIST
Tboil	483.90 ± 0.50	K	NIST
Tboil	483.90 ± 0.30	K	NIST
Tboil	483.95 ± 0.30	K	NIST
Tboil	483.90 ± 0.30	K	NIST
Tboil	483.90 ± 0.50	K	NIST
Tboil	482.65 ± 0.50	K	NIST
Tboil	484.00 ± 0.40	K	NIST
Tboil	482.15 ± 2.00	K	NIST
Tboil	482.00 ± 2.00	K	NIST
Tboil	484.00 ± 0.35	K	NIST
Tboil	483.95 ± 1.00	K	NIST
Tboil	Outlier 478.15 ± 1.50	K	NIST
Tc	769.26	K	Joback Calculated Property
Tfus	[278.80; 279.15]	K
Tfus	278.90 ± 0.20	K	NIST
Tfus	Outlier 279.15 ± 1.00	K	NIST
Tfus	278.90 ± 0.20	K	NIST
Tfus	278.87 ± 0.15	K	NIST
Tfus	278.89 ± 0.10	K	NIST
Tfus	Outlier 279.15 ± 0.50	K	NIST
Tfus	278.85 ± 0.50	K	NIST
Tfus	278.84 ± 0.07	K	NIST
Tfus	278.80 ± 0.08	K	NIST
Tfus	278.80 ± 0.08	K	NIST
Tfus	278.85 ± 0.20	K	NIST
Tfus	279.00 ± 1.50	K	NIST
Tfus	278.90 ± 0.30	K	NIST
Tfus	279.00 ± 1.50	K	NIST
Tfus	278.85 ± 0.20	K	NIST
Tfus	278.90 ± 0.30	K	NIST
Vc	0.345	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	180.20	J/mol×K	515.2	Joback Calculated Property
Cp,liquid	[176.00; 188.70]	J/mol×K	[293.00; 335.50]
Cp,liquid	180.20	J/mol×K	293.0	NIST
Cp,liquid	179.90	J/mol×K	293.0	NIST
Cp,liquid	179.95	J/mol×K	293.15	NIST
Cp,liquid	186.73	J/mol×K	298.0	NIST
Cp,liquid	177.80	J/mol×K	298.0	NIST
Cp,liquid	186.69	J/mol×K	298.1	NIST
Cp,liquid	181.13	J/mol×K	298.15	NIST
Cp,liquid	176.00	J/mol×K	303.0	NIST
Cp,liquid	177.40	J/mol×K	303.0	NIST
Cp,liquid	177.30	J/mol×K	303.15	NIST
Cp,liquid	188.70	J/mol×K	335.5	NIST
ΔfusH	[10.81; 12.12]	kJ/mol	[278.80; 278.90]
ΔfusH	12.12	kJ/mol	278.8	NIST
ΔfusH	12.12	kJ/mol	278.8	NIST
ΔfusH	12.12	kJ/mol	278.8	NIST
ΔfusH	10.81	kJ/mol	278.9	NIST
ΔvapH	[48.50; 56.10]	kJ/mol	[287.50; 445.00]
ΔvapH	54.70	kJ/mol	287.5	NIST
ΔvapH	56.10 ± 0.42	kJ/mol	291.0	NIST
ΔvapH	52.50	kJ/mol	293.0	NIST
ΔvapH	54.30	kJ/mol	303.0	NIST
ΔvapH	48.90	kJ/mol	425.0	NIST
ΔvapH	48.50	kJ/mol	445.0	NIST
ΔfusS	43.48	J/mol×K	278.8	NIST
ΔfusS	38.80	J/mol×K	278.9	NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring)	1
-NO2	1
=CH- (ring)	5

Similar Compounds

Find more compounds similar to Benzene, nitro-.

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