Chemical Properties of Benzene, 1-methyl-2-nitro- (CAS 88-72-2)

InChI

InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3

InChI Key

PLAZTCDQAHEYBI-UHFFFAOYSA-N

Formula

C7H7NO2

SMILES

Cc1ccccc1[N+](=O)[O-]

Molecular Weight¹

137.14

CAS

88-72-2

Other Names

• 1-methyl-2-nitrobenzene
• 2-NT
• 2-NT (2-nitrotoluene)
• 2-methyl-1-nitrobenzene
• 2-methylnitrobenzene
• 2-nitrotoluene
• NSC 9577
• ONT
• o-methylnitrobenzene
• o-mononitrotoluene
• o-nitrotoluene
• toluene, o-nitro-

• ω : Acentric Factor.
• 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).
• η : Dynamic viscosity (Pa×s).
• 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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4584		Relay (1.0) Calculated Property
ΔcH°liquid	[-3754.00; -3745.30]	kJ/mol
ΔcH°liquid	-3745.30 ± 3.80	kJ/mol	NIST
ΔcH°liquid	-3754.00	kJ/mol	NIST
EA	[0.88; 1.24]	eV
EA	0.92 ± 0.10	eV	NIST
EA	0.95 ± 0.05	eV	NIST
EA	0.88 ± 0.03	eV	NIST
EA	1.24 ± 0.05	eV	NIST
ΔfG°	146.39	kJ/mol	Joback Calculated Property
ΔfH°gas	38.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.90	kJ/mol	Joback Calculated Property
ΔvapH°	[59.10; 59.60]	kJ/mol
ΔvapH°	59.60 ± 1.60	kJ/mol	NIST
ΔvapH°	59.10 ± 0.30	kJ/mol	NIST
IE	[9.24; 10.20]	eV
IE	9.24	eV	NIST
IE	9.24	eV	NIST
IE	9.51 ± 0.03	eV	NIST
IE	9.50	eV	NIST
IE	9.43 ± 0.05	eV	NIST
IE	9.63	eV	NIST
IE	Outlier 10.20 ± 0.10	eV	NIST
IE	9.69 ± 0.01	eV	NIST
log10WS	[-2.33; -2.32]
log10WS	-2.32		Aq. Solubility Prediction
log10WS	-2.33		Estimated Solubility
logPoct/wat	1.903		Crippen Calculated Property
McVol	103.150	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
NFPA Health	2		KDB
NFPA Safety	4		KDB
Pc	4098.62	kPa	Joback Calculated Property
Inp	[194.65; 1155.00]
Inp	1155.00		NIST
Inp	1155.00		NIST
Inp	194.65		NIST
Inp	194.65		NIST
I	[1877.00; 1877.00]
I	1877.00		NIST
I	1877.00		NIST
Tboil	[494.85; 498.85]	K
Tboil	494.85	K	KDB
Tboil	498.20	K	NIST
Tboil	494.90	K	NIST
Tboil	495.30 ± 0.07	K	NIST
Tboil	495.00 ± 0.30	K	NIST
Tboil	495.45 ± 0.40	K	NIST
Tboil	495.45 ± 0.50	K	NIST
Tboil	498.85 ± 1.00	K	NIST
Tc	745.01	K	Relay (1.0) Calculated Property
Tfus	[263.60; 282.60]	K
Tfus	269.98	K	KDB
Tfus	270.05 ± 0.30	K	NIST
Tfus	270.25 ± 0.20	K	NIST
Tfus	269.06 ± 0.05	K	NIST
Tfus	Outlier 282.60 ± 0.50	K	NIST
Tfus	263.60 ± 0.30	K	NIST
Tfus	269.30 ± 0.30	K	NIST
Vc	0.358	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.40; 276.69]	J/mol×K	[543.06; 793.00]
Cp,gas	221.40	J/mol×K	543.06	Joback Calculated Property
Cp,gas	232.54	J/mol×K	584.72	Joback Calculated Property
Cp,gas	242.85	J/mol×K	626.37	Joback Calculated Property
Cp,gas	252.39	J/mol×K	668.03	Joback Calculated Property
Cp,gas	261.18	J/mol×K	709.68	Joback Calculated Property
Cp,gas	269.27	J/mol×K	751.34	Joback Calculated Property
Cp,gas	276.69	J/mol×K	793.00	Joback Calculated Property
Cp,liquid	202.50	J/mol×K	302.30	NIST
ΔvapH	[51.00; 59.00]	kJ/mol	[298.50; 449.00]
ΔvapH	59.00 ± 0.30	kJ/mol	298.50	NIST
ΔvapH	52.00	kJ/mol	418.00	NIST
ΔvapH	52.20	kJ/mol	440.00	NIST
ΔvapH	51.00	kJ/mol	449.00	NIST
Pvap	[3.20e-03; 0.11]	kPa	[278.30; 323.00]
Pvap	3.28e-03	kPa	278.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	3.20e-03	kPa	278.40	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	5.53e-03	kPa	283.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Pvap	5.26e-03	kPa	283.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	5.02e-03	kPa	283.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	8.06e-03	kPa	288.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	8.04e-03	kPa	288.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	293.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Pvap	0.01	kPa	293.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	293.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	298.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	298.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	303.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	303.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Pvap	0.03	kPa	303.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	308.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	308.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.06	kPa	313.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.06	kPa	313.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.06	kPa	313.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Pvap	0.08	kPa	318.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.08	kPa	318.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.11	kPa	323.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
ρl	[1144.91; 1159.60]	kg/m3	[298.15; 313.15]
ρl	1159.60	kg/m3	298.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1153.29	kg/m3	303.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1153.24	kg/m3	303.15	Effect of various substituents on benzene ring and their impact on volumetric, acoustic and transport properties of binary liquid mixtures with dimethylacetamide
ρl	1153.26	kg/m3	303.15	Excess Volumes, Speeds of Sound, Isentropic Compressibilities, and Viscosities of Binary Mixtures of Acetophenone with Chlorotoluenes and Nitrotoluenes at 303.15 K
ρl	1149.78	kg/m3	308.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1144.91	kg/m3	313.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol

Datasets

Viscosity, Pa*s

Fixed		Measured
Pressure, kPa - Liquid	Temperature, K - Liquid	Viscosity, Pa*s - Liquid
101.00	303.15	0.0019
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[381.70; 524.76]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40926e+01
Coefficient B			-3.45189e+03
Coefficient C			-1.31655e+02
Temperature range, min.			381.70
Temperature range, max.			524.76
Pvap	1.33	kPa	381.70	Calculated Property
Pvap	3.04	kPa	397.60	Calculated Property
Pvap	6.33	kPa	413.49	Calculated Property
Pvap	12.17	kPa	429.39	Calculated Property
Pvap	21.89	kPa	445.28	Calculated Property
Pvap	37.23	kPa	461.18	Calculated Property
Pvap	60.29	kPa	477.07	Calculated Property
Pvap	93.58	kPa	492.97	Calculated Property
Pvap	139.97	kPa	508.86	Calculated Property
Pvap	202.65	kPa	524.76	Calculated Property
Pvap	[2.46e-03; 3768.68]	kPa	[269.98; 720.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.91453e+01
Coefficient B			-7.84782e+03
Coefficient C			-4.67886e+00
Coefficient D			1.48976e-06
Temperature range, min.			269.98
Temperature range, max.			720.00
Pvap	2.46e-03	kPa	269.98	Calculated Property
Pvap	0.11	kPa	319.98	Calculated Property
Pvap	1.60	kPa	369.98	Calculated Property
Pvap	11.72	kPa	419.99	Calculated Property
Pvap	53.99	kPa	469.99	Calculated Property
Pvap	180.41	kPa	519.99	Calculated Property
Pvap	478.56	kPa	569.99	Calculated Property
Pvap	1071.05	kPa	620.00	Calculated Property
Pvap	2109.60	kPa	670.00	Calculated Property
Pvap	3768.68	kPa	720.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-methyl-2-nitro-.

Mixtures

• Benzene, 1-methyl-2-nitro- + Dimethyl Sulfoxide
• Benzene, 1-methyl-2-nitro- + N,N-Dimethylacetamide
• Benzene, 1-methyl-2-nitro- + Tetrahydrofuran
• Benzene, 1-methyl-2-nitro- + Benzyl alcohol
• Benzene, 1-methyl-2-nitro- + 1H-Imidazole, 2-methyl-
• 1H-Benzimidazole + Benzene, 1-methyl-2-nitro-
• Benzene, 1-methyl-2-nitro- + 1H-Benzimidazole, 2-methyl-
• Benzene, 1-methyl-2-nitro- + 1H-Imidazole
• Benzene, 1-methyl-2-nitro- + 2-PHENYLIMIDAZOLE
• Benzene, 1-methyl-2-nitro- + 4,5-DIPHENYLIMIDAZOLE
• Benzene, 1-methyl-2-nitro- + Water
• Benzene, 1-methyl-2-nitro- + Acetophenone

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Densities and ultrasonic studies for binary mixtures of tetrahydrofuran with chlorobenzenes, chlorotoluenes and nitrotoluenes at 298.15 K
• Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
• Effect of various substituents on benzene ring and their impact on volumetric, acoustic and transport properties of binary liquid mixtures with dimethylacetamide
• Volumetric, ultrasonic and viscometric studies of binary mixtures of dimethyl sulphoxide with chloro and nitro substituted aromatic hydrocarbons at T = 303.15 K
• Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Solubility of Imidazoles, Benzimidazoles, and Phenylimidazoles in Dichloromethane, 1-Chlorobutane, Toluene, and 2-Nitrotoluene
• Excess Volumes, Speeds of Sound, Isentropic Compressibilities, and Viscosities of Binary Mixtures of Acetophenone with Chlorotoluenes and Nitrotoluenes at 303.15 K
• Mutual Solubilities for Water-o-Nitrotoluene System and Distribution Coefficients for Furfural and Acetic Acid in Water-o-Nitrotoluene System
• Assessing the Salting-Out Behavior of Nitrobenzene, 2-Nitrotoluene, and 3-Nitrotoluene from Solubility Values in Pure Water and Seawater at Temperatures between (277 and 314) K
• Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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