- InChI
- InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
- InChI Key
- ZPTVNYMJQHSSEA-UHFFFAOYSA-N
- Formula
- C7H7NO2
- SMILES
- Cc1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 137.14
- CAS
- 99-99-0
- Other Names
-
- 1-Methyl-4-nitrobenzene
- 4-Methylnitrobenzene
- 4-NT
- 4-NT (4-nitrotoluene)
- 4-Nitrotoluene
- 4-Nitrotoluol
- 4-methyl-1-nitrobenzene
- NCI-C60537
- NSC 9579
- PNT
- Toluene, p-nitro-
- p-Methylnitrobenzene
- p-Nitrotoluene
- para-nitrotoluene
- toluene, 4-nitro-
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| PAff | 815.20 | kJ/mol | NIST |
| BasG | 782.70 | kJ/mol | NIST |
| ΔcH°solid | [-3719.00; -3706.90] | kJ/mol |
|
| ΔcH°solid | -3706.90 ± 2.90 | kJ/mol | NIST |
| ΔcH°solid | -3719.00 | kJ/mol | NIST |
| EA | [0.93; 1.10] | eV |
|
| EA | 0.95 ± 0.10 | eV | NIST |
| EA | 0.97 ± 0.05 | eV | NIST |
| EA | 0.93 ± 0.09 | eV | NIST |
| EA | 0.96 ± 0.03 | eV | NIST |
| EA | 1.10 ± 0.05 | eV | NIST |
| ΔfG° | 146.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 30.90 ± 3.90 | kJ/mol | NIST |
| ΔfH°solid | -48.20 ± 3.00 | kJ/mol | NIST |
| ΔfusH° | 18.90 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [74.80; 79.10] | kJ/mol |
|
| ΔsubH° | 74.80 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 79.00 ± 3.00 | kJ/mol | NIST |
| ΔsubH° | 79.10 ± 2.50 | kJ/mol | NIST |
| ΔsubH° | 79.10 | kJ/mol | NIST |
| ΔvapH° | 50.70 | kJ/mol | Joback Calculated Property |
| IE | [9.10; 9.76] | eV |
|
| IE | 9.46 ± 0.05 | eV | NIST |
| IE | 9.46 ± 0.05 | eV | NIST |
| IE | Outlier 9.10 ± 0.10 | eV | NIST |
| IE | 9.56 | eV | NIST |
| IE | 9.76 ± 0.05 | eV | NIST |
| IE | 9.50 ± 0.10 | eV | NIST |
| IE | 9.52 | eV | NIST |
| IE | 9.54 ± 0.01 | eV | NIST |
| log10WS | [-2.49; -2.49] |
|
|
| log10WS | -2.49 | Aq. Sol... | |
| log10WS | -2.49 | Estimat... | |
| logPoct/wat | 1.903 | Crippen Calculated Property | |
| McVol | 103.150 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 1 | KDB | |
| NFPA Health | 1 | KDB | |
| NFPA Safety | 3 | KDB | |
| Pc | 4098.62 | kPa | Joback Calculated Property |
| Inp | [205.47; 1212.00] |
|
|
| Inp | 1212.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 205.47 | NIST | |
| I | 1986.00 | NIST | |
| Tboil | 511.49 | K | KDB |
| Tc | 793.00 | K | Joback Calculated Property |
| Tfus | [324.75; 325.47] | K |
|
| Tfus | 325.47 | K | Aq. Sol... |
| Tfus | 324.75 | K | KDB |
| Ttriple | 324.78 ± 0.00 | 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,solid | 172.30 | J/mol×K | 298.15 | NIST |
| ΔfusH | [16.81; 16.90] | kJ/mol | [318.00; 324.80] |
|
| ΔfusH | 16.90 | kJ/mol | 318.00 | NIST |
| ΔfusH | 16.81 | kJ/mol | 324.80 | NIST |
| ΔfusH | 16.81 | kJ/mol | 324.80 | NIST |
| ΔvapH | [49.80; 54.20] | kJ/mol | [432.00; 467.50] |
|
| ΔvapH | 52.80 | kJ/mol | 432.00 | NIST |
| ΔvapH | 54.20 | kJ/mol | 440.00 | NIST |
| ΔvapH | 49.80 | kJ/mol | 467.50 | NIST |
| Psub | [1.25e-03; 0.03] | kPa | [283.15; 321.15] |
|
| Psub | 1.25e-03 | kPa | 283.15 | Gas Sat... |
| Psub | 3.79e-03 | kPa | 293.15 | Gas Sat... |
| Psub | 0.01 | kPa | 303.15 | Gas Sat... |
| Psub | 5.11e-03 | kPa | 303.15 | Triacet... |
| Psub | 7.96e-03 | kPa | 307.15 | Triacet... |
| Psub | 0.01 | kPa | 311.15 | Triacet... |
| Psub | 0.03 | kPa | 313.15 | Gas Sat... |
| Psub | 0.02 | kPa | 315.15 | Triacet... |
| Psub | 0.03 | kPa | 319.15 | Triacet... |
| Psub | 0.03 | kPa | 321.15 | Triacet... |
| Pvap | [0.08; 0.84] | kPa | [326.20; 367.90] |
|
| Pvap | 0.08 | kPa | 326.20 | Benchma... |
| Pvap | 0.09 | kPa | 328.10 | Benchma... |
| Pvap | 0.09 | kPa | 328.10 | Benchma... |
| Pvap | 0.10 | kPa | 329.20 | Benchma... |
| Pvap | 0.12 | kPa | 332.20 | Benchma... |
| Pvap | 0.12 | kPa | 332.20 | Benchma... |
| Pvap | 0.12 | kPa | 333.00 | Benchma... |
| Pvap | 0.11 | kPa | 333.00 | Benchma... |
| Pvap | 0.14 | kPa | 335.30 | Benchma... |
| Pvap | 0.16 | kPa | 338.00 | Benchma... |
| Pvap | 0.15 | kPa | 338.00 | Benchma... |
| Pvap | 0.17 | kPa | 338.20 | Benchma... |
| Pvap | 0.20 | kPa | 341.20 | Benchma... |
| Pvap | 0.22 | kPa | 343.00 | Benchma... |
| Pvap | 0.21 | kPa | 343.00 | Benchma... |
| Pvap | 0.24 | kPa | 344.40 | Benchma... |
| Pvap | 0.28 | kPa | 347.10 | Benchma... |
| Pvap | 0.27 | kPa | 347.90 | Benchma... |
| Pvap | 0.29 | kPa | 348.00 | Benchma... |
| Pvap | 0.34 | kPa | 350.20 | Benchma... |
| Pvap | 0.37 | kPa | 352.90 | Benchma... |
| Pvap | 0.37 | kPa | 353.00 | Benchma... |
| Pvap | 0.40 | kPa | 353.20 | Benchma... |
| Pvap | 0.48 | kPa | 357.90 | Benchma... |
| Pvap | 0.50 | kPa | 358.00 | Benchma... |
| Pvap | 0.62 | kPa | 362.90 | Benchma... |
| Pvap | 0.66 | kPa | 363.00 | Benchma... |
| Pvap | 0.79 | kPa | 367.90 | Benchma... |
| Pvap | 0.84 | kPa | 367.90 | Benchma... |
| ΔfusS | 53.10 | J/mol×K | 318.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [373.97; 542.61] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.66992e+01 | |||
| Coefficient B | -6.27318e+03 | |||
| Coefficient C | 8.26700e+00 | |||
| Temperature range, min. | 373.97 | |||
| Temperature range, max. | 542.61 | |||
| Pvap | 1.33 | kPa | 373.97 | Calculated Property |
| Pvap | 2.87 | kPa | 392.71 | Calculated Property |
| Pvap | 5.77 | kPa | 411.45 | Calculated Property |
| Pvap | 10.93 | kPa | 430.18 | Calculated Property |
| Pvap | 19.65 | kPa | 448.92 | Calculated Property |
| Pvap | 33.72 | kPa | 467.66 | Calculated Property |
| Pvap | 55.56 | kPa | 486.40 | Calculated Property |
| Pvap | 88.26 | kPa | 505.13 | Calculated Property |
| Pvap | 135.71 | kPa | 523.87 | Calculated Property |
| Pvap | 202.66 | kPa | 542.61 | Calculated Property |
| Pvap | [0.12; 3796.26] | kPa | [324.75; 736.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.62314e+01 | |||
| Coefficient B | -5.95994e+03 | |||
| Coefficient C | -6.57033e-03 | |||
| Coefficient D | 2.79656e-07 | |||
| Temperature range, min. | 324.75 | |||
| Temperature range, max. | 736.00 | |||
| Pvap | 0.12 | kPa | 324.75 | Calculated Property |
| Pvap | 1.15 | kPa | 370.44 | Calculated Property |
| Pvap | 6.81 | kPa | 416.14 | Calculated Property |
| Pvap | 28.38 | kPa | 461.83 | Calculated Property |
| Pvap | 91.78 | kPa | 507.53 | Calculated Property |
| Pvap | 245.27 | kPa | 553.22 | Calculated Property |
| Pvap | 565.94 | kPa | 598.92 | Calculated Property |
| Pvap | 1163.64 | kPa | 644.61 | Calculated Property |
| Pvap | 2181.87 | kPa | 690.31 | Calculated Property |
| Pvap | 3796.26 | kPa | 736.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-methyl-4-nitro-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Benchmark properties of 2-, 3- and 4-nitrotoluene: Evaluation of thermochemical data with complementary experimental and computational methods
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- Solubility of 4-Nitrotoluene, 2,6-Dinitrotoluene, 2,3-Dinitrotoluene, and 1,3,5-Trinitrobenzene in Pure Water and Seawater
- 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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