- InChI
- InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
- InChI Key
- WDCYWAQPCXBPJA-UHFFFAOYSA-N
- Formula
- C6H4N2O4
- SMILES
-
O=[N+]([O-])c1cccc([N+](=O)[O-
])c1 - Molecular Weight1
- 168.11
- CAS
- 99-65-0
- Other Names
-
- 1,3-Dinitrobenzene
- 1,3-Dinitrobenzol
- 2,4-Dinitrobenzene
- Benzene, m-dinitro-
- Dwunitrobenzen
- NSC 7189
- m-Dinitrobenzene
- meta-Dinitrobenzene
- ΔcH°liquid : Standard liquid enthalpy of combustion (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°liquid : Liquid phase 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).
- ΔsubH : Enthalpy of sublimation 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-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).
- 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 | -2908.00 | kJ/mol | NIST |
| ΔcH°solid | [-2931.00; -2896.20] | kJ/mol |
|
| ΔcH°solid | -2905.00 ± 0.40 | kJ/mol | NIST |
| ΔcH°solid | -2896.20 ± 2.90 | kJ/mol | NIST |
| ΔcH°solid | -2911.60 | kJ/mol | NIST |
| ΔcH°solid | -2913.49 | kJ/mol | NIST |
| ΔcH°solid | -2931.00 | kJ/mol | NIST |
| EA | [0.07; 1.66] | eV |
|
| EA | 1.66 ± 0.10 | eV | NIST |
| EA | 0.07 | eV | NIST |
| EA | 1.65 ± 0.05 | eV | NIST |
| EA | 1.65 ± 0.05 | eV | NIST |
| ΔfG° | 173.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 36.37 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | -36.00 | kJ/mol | NIST |
| ΔfH°solid | [-27.00; -19.20] | kJ/mol |
|
| ΔfH°solid | -27.00 ± 0.40 | kJ/mol | NIST |
| ΔfH°solid | -19.20 | kJ/mol | NIST |
| ΔfusH° | 21.20 | kJ/mol | Phase E... |
| ΔsubH° | 87.00 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 65.07 | kJ/mol | Joback Calculated Property |
| IE | [10.40; 10.60] | eV |
|
| IE | 10.40 | eV | NIST |
| IE | 10.43 ± 0.02 | eV | NIST |
| IE | 10.60 ± 0.10 | eV | NIST |
| IE | 10.40 | eV | NIST |
| log10WS | [-2.29; -2.29] |
|
|
| log10WS | -2.29 | Aq. Sol... | |
| log10WS | -2.29 | Estimat... | |
| logPoct/wat | 1.503 | Crippen Calculated Property | |
| McVol | 106.480 | ml/mol | McGowan Calculated Property |
| Pc | 4730.11 | kPa | Joback Calculated Property |
| Inp | [247.45; 1400.00] |
|
|
| Inp | 1400.00 | NIST | |
| Inp | 247.64 | NIST | |
| Inp | 247.45 | NIST | |
| Inp | 248.35 | NIST | |
| Inp | 247.64 | NIST | |
| Tboil | 570.20 | K | NIST |
| Tc | 952.61 | K | Joback Calculated Property |
| Tfus | [360.00; 363.23] | K |
|
| Tfus | 362.40 | K | Aq. Sol... |
| Tfus | Outlier 360.00 ± 0.10 | K | NIST |
| Tfus | 363.23 ± 0.20 | K | NIST |
| Tfus | 362.00 ± 2.00 | K | NIST |
| Tfus | 362.40 ± 1.50 | K | NIST |
| Tfus | 362.65 ± 1.50 | K | NIST |
| Tfus | 363.00 ± 1.50 | K | NIST |
| Tfus | 362.65 ± 0.30 | K | NIST |
| Tfus | 363.23 ± 0.15 | K | NIST |
| Tfus | 363.00 ± 2.50 | K | NIST |
| Vc | 0.427 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.14; 295.30] | J/mol×K | [672.02; 952.61] |
|
| Cp,gas | 254.14 | J/mol×K | 672.02 | Joback Calculated Property |
| Cp,gas | 263.06 | J/mol×K | 718.79 | Joback Calculated Property |
| Cp,gas | 271.07 | J/mol×K | 765.55 | Joback Calculated Property |
| Cp,gas | 278.24 | J/mol×K | 812.32 | Joback Calculated Property |
| Cp,gas | 284.63 | J/mol×K | 859.08 | Joback Calculated Property |
| Cp,gas | 290.30 | J/mol×K | 905.85 | Joback Calculated Property |
| Cp,gas | 295.30 | J/mol×K | 952.61 | Joback Calculated Property |
| Cp,solid | [180.30; 197.50] | J/mol×K | [297.90; 298.15] |
|
| Cp,solid | 188.30 | J/mol×K | 297.90 | NIST |
| Cp,solid | 180.30 | J/mol×K | 298.00 | NIST |
| Cp,solid | 197.50 | J/mol×K | 298.15 | NIST |
| ΔfusH | [17.35; 19.68] | kJ/mol | [360.40; 363.23] |
|
| ΔfusH | 19.68 | kJ/mol | 360.40 | NIST |
| ΔfusH | 17.36 | kJ/mol | 363.20 | NIST |
| ΔfusH | 17.36 | kJ/mol | 363.20 | NIST |
| ΔfusH | 17.36 | kJ/mol | 363.20 | NIST |
| ΔfusH | 17.35 | kJ/mol | 363.23 | NIST |
| ΔsubH | [76.10; 83.00] | kJ/mol | [322.00; 345.50] |
|
| ΔsubH | 81.10 ± 1.70 | kJ/mol | 322.00 | NIST |
| ΔsubH | 83.00 ± 2.00 | kJ/mol | 323.00 | NIST |
| ΔsubH | 76.10 | kJ/mol | 345.50 | NIST |
| ΔvapH | 96.70 | kJ/mol | 357.50 | NIST |
| ΔfusS | [47.80; 47.80] | J/mol×K | [363.20; 363.23] |
|
| ΔfusS | 47.80 | J/mol×K | 363.20 | NIST |
| ΔfusS | 47.80 | J/mol×K | 363.23 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [438.49; 601.45] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.57284e+01 | |||
| Coefficient B | -5.21731e+03 | |||
| Coefficient C | -1.00598e+02 | |||
| Temperature range, min. | 438.49 | |||
| Temperature range, max. | 601.45 | |||
| Pvap | 1.33 | kPa | 438.49 | Calculated Property |
| Pvap | 2.92 | kPa | 456.60 | Calculated Property |
| Pvap | 5.94 | kPa | 474.70 | Calculated Property |
| Pvap | 11.31 | kPa | 492.81 | Calculated Property |
| Pvap | 20.35 | kPa | 510.92 | Calculated Property |
| Pvap | 34.83 | kPa | 529.02 | Calculated Property |
| Pvap | 57.07 | kPa | 547.13 | Calculated Property |
| Pvap | 89.98 | kPa | 565.24 | Calculated Property |
| Pvap | 137.11 | kPa | 583.34 | Calculated Property |
| Pvap | 202.66 | kPa | 601.45 | Calculated Property |
| Pvap | [0.02; 3785.23] | kPa | [364.00; 805.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.26981e+02 | |||
| Coefficient B | -1.48701e+04 | |||
| Coefficient C | -1.54082e+01 | |||
| Coefficient D | 4.35894e-06 | |||
| Temperature range, min. | 364.00 | |||
| Temperature range, max. | 805.00 | |||
| Pvap | 0.02 | kPa | 364.00 | Calculated Property |
| Pvap | 0.34 | kPa | 413.00 | Calculated Property |
| Pvap | 3.27 | kPa | 462.00 | Calculated Property |
| Pvap | 18.67 | kPa | 511.00 | Calculated Property |
| Pvap | 73.06 | kPa | 560.00 | Calculated Property |
| Pvap | 218.11 | kPa | 609.00 | Calculated Property |
| Pvap | 534.60 | kPa | 658.00 | Calculated Property |
| Pvap | 1133.01 | kPa | 707.00 | Calculated Property |
| Pvap | 2155.61 | kPa | 756.00 | Calculated Property |
| Pvap | 3785.23 | kPa | 805.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3-dinitro-.
Mixtures
- Benzene, 1,3-dinitro- + 2-Naphthalenol
- Carbon dioxide + Benzene, 1,3-dinitro-
- Carbon dioxide + Benzene, 1,3-dinitro- + Methyl Alcohol
Sources
- KDB Vapor Pressure Data
- Crippen Method
- A new semi-empirical model for correlating the solubilities of solids in supercritical carbon dioxide with cosolvents
- Phase Equilibria, Crystallization, and Microstructural Studies of Naphthalen-2-ol + 1,3-Dinitrobenzene
- Solubilities of Benzene Derivatives in Supercritical Carbon Dioxide
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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