- InChI
- InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
- InChI Key
- BBUPBICWUURTNP-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- Cc1ccc([N+](=O)[O-])c(C)c1
- Molecular Weight1
- 151.16
- CAS
- 89-87-2
- Other Names
-
- 1,3-dimethyl-4-nitrobenzene
- 1-nitro-2,4-dimethylbenzene
- 2,4-Dimethylnitrobenzene
- 2,4-dimethyl-1-nitrobenzene
- 4-Nitro-1,3-dimethylbenzene
- 4-nitro-1,3-xylene
- 4-nitro-m-xylene
- NSC 50661
- benzene, 1,3-dimethyl-4-nitro-
- m-xylene, 4-nitro-
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas 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).
- ΔfusH° : Enthalpy of fusion 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- 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 |
|---|---|---|---|
| ω | 0.5078 | Relay (1.0) Calculated Property | |
| PAff | 831.00 | kJ/mol | NIST |
| BasG | 798.50 | kJ/mol | NIST |
| EA | 0.88 ± 0.05 | eV | NIST |
| ΔfG° | 145.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 2.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.10; 9.38] | eV |
|
| IE | 9.10 | eV | NIST |
| IE | 9.36 | eV | NIST |
| IE | 9.38 ± 0.01 | eV | NIST |
| log10WS | -3.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.212 | Crippen Calculated Property | |
| McVol | 117.240 | ml/mol | McGowan Calculated Property |
| Pc | 3572.80 | kPa | Joback Calculated Property |
| Tboil | 517.20 | K | NIST |
| Tc | 758.77 | K | Relay (1.0) Calculated Property |
| Tfus | [280.15; 282.76] | K |
|
| Tfus | 280.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 282.68 ± 0.30 | K | NIST |
| Tfus | 282.76 ± 0.20 | K | NIST |
| Vc | 0.417 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [56.70; 57.30] | kJ/mol | [427.50; 443.00] |
|
| ΔvapH | 57.30 | kJ/mol | 427.50 | NIST |
| ΔvapH | 56.70 | kJ/mol | 443.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.21; 353.68] | 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 | -4.20000e+00 | |||
| Coefficient B | 6.65300e-01 | |||
| Coefficient C | -3.86920e-04 | |||
| Coefficient D | 7.95000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 186.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 218.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 246.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 271.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 293.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 312.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 328.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 342.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 353.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [392.12; 547.36] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.52259e+01 | |||
| Coefficient B | -4.57663e+03 | |||
| Coefficient C | -8.57520e+01 | |||
| Temperature range, min. | 392.12 | |||
| Temperature range, max. | 547.36 | |||
| Pvap | 1.33 | kPa | 392.12 | Calculated Property |
| Pvap | 2.96 | kPa | 409.37 | Calculated Property |
| Pvap | 6.05 | kPa | 426.62 | Calculated Property |
| Pvap | 11.54 | kPa | 443.87 | Calculated Property |
| Pvap | 20.77 | kPa | 461.12 | Calculated Property |
| Pvap | 35.48 | kPa | 478.36 | Calculated Property |
| Pvap | 57.95 | kPa | 495.61 | Calculated Property |
| Pvap | 90.98 | kPa | 512.86 | Calculated Property |
| Pvap | 137.90 | kPa | 530.11 | Calculated Property |
| Pvap | 202.63 | kPa | 547.36 | Calculated Property |
| Pvap | [0.13; 101.35] | kPa | [338.80; 517.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50232e+01 | |||
| Coefficient B | -4.75733e+03 | |||
| Coefficient C | -5.97660e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 338.80 | |||
| Temperature range, max. | 517.00 | |||
| Pvap | 0.13 | kPa | 338.80 | Calculated Property |
| Pvap | 0.41 | kPa | 358.60 | Calculated Property |
| Pvap | 1.10 | kPa | 378.40 | Calculated Property |
| Pvap | 2.63 | kPa | 398.20 | Calculated Property |
| Pvap | 5.72 | kPa | 418.00 | Calculated Property |
| Pvap | 11.46 | kPa | 437.80 | Calculated Property |
| Pvap | 21.44 | kPa | 457.60 | Calculated Property |
| Pvap | 37.79 | kPa | 477.40 | Calculated Property |
| Pvap | 63.28 | kPa | 497.20 | Calculated Property |
| Pvap | 101.35 | kPa | 517.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 2,4-dimethyl-1-nitro-.
Mixtures
- Furfural + Benzene, 2,4-dimethyl-1-nitro- + Water
- Benzene, 2,4-dimethyl-1-nitro- + Formic acid + Water
- Benzene, 2,4-dimethyl-1-nitro- + Water
- Pentanoic acid, 4-oxo- + Benzene, 2,4-dimethyl-1-nitro- + Water
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Liquid-Liquid Equilibria of Formic Acid and Furfural in a Biphasic Aqueous-Organic System: Optimization of Solvent and Amine Extractant
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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