- 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-Methyl-1-nitrobenzene
- 3-Methylnitrobenzene
- 3-NT
- 3-NT (3-nitrotoluene)
- 3-Nitrotoluene
- 3-Nitrotoluol
- MNT
- Toluene, m-nitro-
- UN 1664
- m-Methylnitrobenzene
- m-Nitrotoluene
- m-mononitrotoluene
- toluene, 3-nitro-
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/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.
- Pc : Critical Pressure (kPa).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| 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 | 26.49 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | -46.00 | kJ/mol | NIST |
| ΔfusH° | 18.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.70 | kJ/mol | Joback 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. Sol... | |
| log10WS | -2.44 | Estimat... | |
| 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 | 793.00 | K | Joback Calculated Property |
| Tfus | [288.59; 289.20] | K |
|
| Tfus | 288.90 | K | Aq. Sol... |
| Tfus | 289.20 | K | KDB |
| Tfus | 288.59 ± 0.20 | K | NIST |
| Tfus | 289.00 ± 2.00 | K | NIST |
| Vc | 0.402 | m3/kmol | Joback 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 | 202.10 | 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 Sat... |
| Pvap | [6.48e-03; 0.19] | kPa | [290.60; 338.00] |
|
| Pvap | 6.48e-03 | kPa | 290.60 | Benchma... |
| Pvap | 8.42e-03 | kPa | 293.30 | Benchma... |
| Pvap | 0.01 | kPa | 296.30 | Benchma... |
| Pvap | 0.01 | kPa | 298.20 | Benchma... |
| Pvap | 0.01 | kPa | 299.20 | Benchma... |
| Pvap | 0.01 | kPa | 299.20 | Benchma... |
| Pvap | 0.02 | kPa | 302.20 | Benchma... |
| Pvap | 0.02 | kPa | 302.30 | Benchma... |
| Pvap | 0.02 | kPa | 303.20 | Benchma... |
| Pvap | 0.02 | kPa | 303.20 | Benchma... |
| Pvap | 0.02 | kPa | 303.20 | Benchma... |
| Pvap | 0.02 | kPa | 305.30 | Benchma... |
| Pvap | 0.03 | kPa | 308.20 | Benchma... |
| Pvap | 0.03 | kPa | 308.20 | Benchma... |
| Pvap | 0.03 | kPa | 308.20 | Benchma... |
| Pvap | 0.03 | kPa | 308.20 | Benchma... |
| Pvap | 0.03 | kPa | 308.30 | Benchma... |
| Pvap | 0.03 | kPa | 311.40 | Benchma... |
| Pvap | 0.04 | kPa | 313.20 | Benchma... |
| Pvap | 0.04 | kPa | 313.20 | Benchma... |
| Pvap | 0.04 | kPa | 313.20 | Benchma... |
| Pvap | 0.04 | kPa | 314.30 | Benchma... |
| Pvap | 0.05 | kPa | 317.20 | Benchma... |
| Pvap | 0.05 | kPa | 318.10 | Benchma... |
| Pvap | 0.05 | kPa | 318.20 | Benchma... |
| Pvap | 0.05 | kPa | 318.20 | Benchma... |
| Pvap | 0.06 | kPa | 320.20 | Benchma... |
| Pvap | 0.07 | kPa | 323.10 | Benchma... |
| Pvap | 0.07 | kPa | 323.10 | Benchma... |
| Pvap | 0.07 | kPa | 323.20 | Benchma... |
| Pvap | 0.07 | kPa | 323.20 | Benchma... |
| Pvap | 0.10 | kPa | 328.10 | Benchma... |
| Pvap | 0.14 | kPa | 333.10 | Benchma... |
| Pvap | 0.19 | kPa | 338.00 | Benchma... |
| ρl | [1137.98; 1152.23] | kg/m3 | [298.15; 313.15] |
|
| ρl | 1152.23 | kg/m3 | 298.15 | Thermod... |
| ρl | 1147.67 | kg/m3 | 303.15 | Thermod... |
| ρl | 1147.67 | kg/m3 | 303.15 | Effect ... |
| ρl | 1147.62 | kg/m3 | 303.15 | Excess ... |
| ρl | 1142.67 | kg/m3 | 308.15 | Thermod... |
| ρl | 1137.98 | kg/m3 | 313.15 | Thermod... |
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 |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [369.07; 535.18] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 2.85531e+00 | |||
| Coefficient B | -5.34312e+03 | |||
| Coefficient C | 2.04059e+00 | |||
| Coefficient D | -1.50181e-06 | |||
| 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
- Benzyl alcohol + Benzene, 1-methyl-3-nitro-
- Benzene, 1-methyl-3-nitro- + N,N-Dimethylacetamide
- Benzene, 1-methyl-3-nitro- + Dimethyl Sulfoxide
- Benzene, 1-methyl-3-nitro- + Acetophenone
- Benzene, 1-methyl-3-nitro- + Tetrahydrofuran
- Benzene, 1-methyl-3-nitro- + Water
Sources
- KDB Vapor Pressure Data
- 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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