Chemical Properties of Benzene, 1-methyl-3-nitro- (CAS 99-08-1)

InChI

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

InChI Key

QZYHIOPPLUPUJF-UHFFFAOYSA-N

Formula

C7H7NO2

SMILES

Cc1cccc([N+](=O)[O-])c1

Molecular Weight¹

137.14

CAS

99-08-1

Other Names

• 1-methyl-3-nitrobenzene
• 3-NT
• 3-NT (3-nitrotoluene)
• 3-Nitrotoluol
• 3-methyl-1-nitrobenzene
• 3-methylnitrobenzene
• 3-nitrotoluene
• MNT
• Toluene, m-nitro-
• UN 1664
• m-methylnitrobenzene
• m-mononitrotoluene
• m-nitrotoluene
• toluene, 3-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_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).
• 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_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-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	0.4671		Relay (1.0) Calculated Property
ΔcH°liquid	[-3737.00; -3721.90]	kJ/mol
ΔcH°liquid	-3723.50 ± 3.30	kJ/mol	NIST
ΔcH°liquid	-3737.00	kJ/mol	NIST
ΔcH°liquid	-3721.90	kJ/mol	NIST
EA	[0.80; 1.18]	eV
EA	0.99 ± 0.10	eV	NIST
EA	0.98 ± 0.05	eV	NIST
EA	0.97 ± 0.03	eV	NIST
EA	0.93	eV	NIST
EA	1.18 ± 0.05	eV	NIST
EA	0.80 ± 0.10	eV	NIST
ΔfG°	146.39	kJ/mol	Joback Calculated Property
ΔfH°gas	40.47	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-46.00	kJ/mol	NIST
ΔfusH°	18.90	kJ/mol	Joback Calculated Property
ΔvapH°	61.04	kJ/mol	Relay (1.0) Calculated Property
IE	[9.48; 9.65]	eV
IE	9.50 ± 0.10	eV	NIST
IE	9.50 ± 0.10	eV	NIST
IE	9.50	eV	NIST
IE	9.50 ± 0.10	eV	NIST
IE	Outlier 9.65 ± 0.05	eV	NIST
IE	9.48	eV	NIST
IE	9.49 ± 0.01	eV	NIST
log10WS	[-2.45; -2.44]
log10WS	-2.45		Aq. Solubility Prediction
log10WS	-2.44		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	[202.07; 1201.00]
Inp	1201.00		NIST
Inp	202.07		NIST
Inp	1201.00		NIST
Tboil	[503.70; 505.80]	K
Tboil	505.75	K	KDB
Tboil	503.70	K	NIST
Tboil	505.80	K	NIST
Tboil	503.95 ± 0.40	K	NIST
Tboil	504.00 ± 0.40	K	NIST
Tc	747.38	K	Relay (1.0) Calculated Property
Tfus	[288.59; 289.20]	K
Tfus	289.20	K	KDB
Tfus	288.90	K	Aq. Solubility Prediction
Tfus	288.59 ± 0.20	K	NIST
Tfus	289.00 ± 2.00	K	NIST
Vc	0.363	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	202.10	J/mol×K	302.40	NIST
ΔfusH	19.20	kJ/mol	370.00	NIST
ΔvapH	[49.80; 56.60]	kJ/mol	[303.00; 429.00]
ΔvapH	56.60 ± 2.50	kJ/mol	303.00	NIST
ΔvapH	52.80	kJ/mol	424.50	NIST
ΔvapH	49.80	kJ/mol	429.00	NIST
Psub	3.39e-03	kPa	283.15	Gas Saturation Vapor Pressure Measurements of Mononitrotoluene Isomers from (283.15 to 313.15) K
Pvap	[6.48e-03; 0.19]	kPa	[290.60; 338.00]
Pvap	6.48e-03	kPa	290.60	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	8.42e-03	kPa	293.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	296.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	298.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	299.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	299.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	302.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	302.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	303.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	303.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	303.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	305.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	308.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	308.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	308.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	308.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	308.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	311.40	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	313.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	313.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	313.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	314.30	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.05	kPa	317.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.05	kPa	318.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.05	kPa	318.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.05	kPa	318.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.06	kPa	320.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.07	kPa	323.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.07	kPa	323.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.07	kPa	323.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.07	kPa	323.20	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.10	kPa	328.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.14	kPa	333.10	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.19	kPa	338.00	Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
ρl	[1137.98; 1152.23]	kg/m3	[298.15; 313.15]
ρl	1152.23	kg/m3	298.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1147.67	kg/m3	303.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1147.67	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	1147.62	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	1142.67	kg/m3	308.15	Thermodynamics of binary mixtures: The effect of substituents in aromatics on their excess properties with benzylalcohol
ρl	1137.98	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	0.0018
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[126.44; 305.13]	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			-1.75900e+01
Coefficient B			6.29780e-01
Coefficient C			-3.99560e-04
Coefficient D			9.25000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	126.44	J/mol×K	273.00	Calculated Property
Cp,gas	159.30	J/mol×K	353.78	Calculated Property
Cp,gas	188.22	J/mol×K	434.56	Calculated Property
Cp,gas	213.51	J/mol×K	515.33	Calculated Property
Cp,gas	235.44	J/mol×K	596.11	Calculated Property
Cp,gas	254.32	J/mol×K	676.89	Calculated Property
Cp,gas	270.43	J/mol×K	757.67	Calculated Property
Cp,gas	284.08	J/mol×K	838.44	Calculated Property
Cp,gas	295.55	J/mol×K	919.22	Calculated Property
Cp,gas	305.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[369.07; 535.18]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62065e+01
Coefficient B			-5.73455e+03
Coefficient C			-8.83600e+00
Temperature range, min.			369.07
Temperature range, max.			535.18
Pvap	1.33	kPa	369.07	Calculated Property
Pvap	2.90	kPa	387.53	Calculated Property
Pvap	5.85	kPa	405.98	Calculated Property
Pvap	11.12	kPa	424.44	Calculated Property
Pvap	19.99	kPa	442.90	Calculated Property
Pvap	34.26	kPa	461.35	Calculated Property
Pvap	56.29	kPa	479.81	Calculated Property
Pvap	89.09	kPa	498.27	Calculated Property
Pvap	136.38	kPa	516.72	Calculated Property
Pvap	202.63	kPa	535.18	Calculated Property
Pvap	[0.02; 3757.72]	kPa	[289.20; 734.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			2.85531e+00
Coefficient B			-5.34312e+03
Coefficient C			2.04059e+00
Coefficient D			-1.50181e-06
Coefficient E			0.00000e+00
Temperature range, min.			289.20
Temperature range, max.			734.00
Pvap	0.02	kPa	289.20	Calculated Property
Pvap	0.30	kPa	338.62	Calculated Property
Pvap	2.78	kPa	388.04	Calculated Property
Pvap	15.85	kPa	437.47	Calculated Property
Pvap	63.59	kPa	486.89	Calculated Property
Pvap	197.38	kPa	536.31	Calculated Property
Pvap	503.88	kPa	585.73	Calculated Property
Pvap	1104.14	kPa	635.16	Calculated Property
Pvap	2141.12	kPa	684.58	Calculated Property
Pvap	3757.72	kPa	734.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-methyl-3-nitro-.

Mixtures

• Benzene, 1-methyl-3-nitro- + Dimethyl Sulfoxide
• Benzene, 1-methyl-3-nitro- + N,N-Dimethylacetamide
• Benzene, 1-methyl-3-nitro- + Tetrahydrofuran
• Benzyl alcohol + Benzene, 1-methyl-3-nitro-
• Benzene, 1-methyl-3-nitro- + Water
• Benzene, 1-methyl-3-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
• Excess Volumes, Speeds of Sound, Isentropic Compressibilities, and Viscosities of Binary Mixtures of Acetophenone with Chlorotoluenes and Nitrotoluenes at 303.15 K
• 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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