- InChI
- InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
- InChI Key
- FYFDQJRXFWGIBS-UHFFFAOYSA-N
- Formula
- C6H4N2O4
- SMILES
-
O=[N+]([O-])c1ccc([N+](=O)[O-]
)cc1 - Molecular Weight1
- 168.11
- CAS
- 100-25-4
- Other Names
-
- 1,4-DINITROBENZOL,
- 1,4-dinitrobenzene
- Dithane a-4
- UN 1597
- benzene, p-dinitro-
- p-dinitrobenzene
- para-Dinitrobenzene
- 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).
- 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).
- 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).
- Psub : Sublimation 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-2902.00; -2894.00] | kJ/mol |
|
| ΔcH°solid | -2894.00 ± 0.40 | kJ/mol | NIST |
| ΔcH°solid | -2902.00 | kJ/mol | NIST |
| EA | [0.03; 3.10] | eV |
|
| EA | 2.00 ± 0.10 | eV | NIST |
| EA | 0.03 | eV | NIST |
| EA | 2.00 ± 0.05 | eV | NIST |
| EA | 3.10 ± 0.05 | eV | NIST |
| ΔfH°gas | 69.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -38.00 ± 0.40 | kJ/mol | NIST |
| ΔfusH° | 27.67 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [94.30; 96.20] | kJ/mol |
|
| ΔsubH° | 94.30 ± 0.70 | kJ/mol | NIST |
| ΔsubH° | 96.20 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 82.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [10.30; 10.65] | eV |
|
| IE | 10.30 ± 0.10 | eV | NIST |
| IE | 10.50 ± 0.02 | eV | NIST |
| IE | 10.60 ± 0.10 | eV | NIST |
| IE | 10.65 | eV | NIST |
| log10WS | [-3.39; -3.39] |
|
|
| log10WS | -3.39 | Aq. Solubility Prediction | |
| log10WS | -3.39 | Estimated Solubility | |
| logPoct/wat | 1.503 | Crippen Calculated Property | |
| McVol | 106.480 | ml/mol | McGowan Calculated Property |
| Inp | 246.75 | NIST | |
| Tboil | 528.21 | K | Relay (1.0) Calculated Property |
| Tfus | [444.20; 446.82] | K |
|
| Tfus | 446.82 | K | Aq. Solubility Prediction |
| Tfus | 444.20 ± 0.10 | K | NIST |
| Tfus | 446.65 ± 0.20 | K | NIST |
| Tfus | 446.70 ± 0.30 | K | NIST |
| Tfus | 446.70 ± 0.30 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
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 | [167.00; 200.00] | J/mol×K | [298.00; 325.00] |
|
| Cp,solid | 192.00 | J/mol×K | 298.00 | NIST |
| Cp,solid | 200.00 | J/mol×K | 298.15 | NIST |
| Cp,solid | 167.00 | J/mol×K | 325.00 | NIST |
| ΔfusH | [17.58; 28.12] | kJ/mol | [446.00; 446.70] |
|
| ΔfusH | 17.58 | kJ/mol | 446.00 | NIST |
| ΔfusH | 28.10 | kJ/mol | 446.65 | NIST |
| ΔfusH | 28.12 | kJ/mol | 446.70 | NIST |
| ΔfusH | 28.12 | kJ/mol | 446.70 | NIST |
| ΔfusH | 28.12 | kJ/mol | 446.70 | NIST |
| ΔfusH | 28.12 | kJ/mol | 446.70 | NIST |
| ΔsubH | [89.00; 89.10] | kJ/mol | [343.00; 356.50] |
|
| ΔsubH | 89.00 ± 1.00 | kJ/mol | 343.00 | NIST |
| ΔsubH | 89.10 ± 1.70 | kJ/mol | 356.50 | NIST |
| ΔvapH | 60.30 | kJ/mol | 508.50 | NIST |
| Psub | [2.29e-04; 0.78] | kPa | [323.15; 433.15] |
|
| Psub | 2.29e-04 | kPa | 323.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 1.66e-03 | kPa | 343.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 9.98e-03 | kPa | 363.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 0.06 | kPa | 383.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 0.22 | kPa | 403.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 0.78 | kPa | 433.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| ΔfusS | [62.90; 62.90] | J/mol×K | [446.65; 446.70] |
|
| ΔfusS | 62.90 | J/mol×K | 446.65 | NIST |
| ΔfusS | 62.90 | J/mol×K | 446.70 | NIST |
| ΔfusS | 62.90 | J/mol×K | 446.70 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 456.20 | K | 4.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [440.49; 597.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.58941e+01 | |||
| Coefficient B | -5.17139e+03 | |||
| Coefficient C | -1.09129e+02 | |||
| Temperature range, min. | 440.49 | |||
| Temperature range, max. | 597.80 | |||
| Pvap | 1.33 | kPa | 440.49 | Calculated Property |
| Pvap | 2.91 | kPa | 457.97 | Calculated Property |
| Pvap | 5.91 | kPa | 475.45 | Calculated Property |
| Pvap | 11.24 | kPa | 492.93 | Calculated Property |
| Pvap | 20.22 | kPa | 510.41 | Calculated Property |
| Pvap | 34.63 | kPa | 527.88 | Calculated Property |
| Pvap | 56.80 | kPa | 545.36 | Calculated Property |
| Pvap | 89.67 | kPa | 562.84 | Calculated Property |
| Pvap | 136.86 | kPa | 580.32 | Calculated Property |
| Pvap | 202.65 | kPa | 597.80 | Calculated Property |
| Pvap | [1.74; 3839.42] | kPa | [446.60; 803.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.46557e+02 | |||
| Coefficient B | -1.60028e+04 | |||
| Coefficient C | -1.82393e+01 | |||
| Coefficient D | 5.60746e-06 | |||
| Temperature range, min. | 446.60 | |||
| Temperature range, max. | 803.00 | |||
| Pvap | 1.74 | kPa | 446.60 | Calculated Property |
| Pvap | 8.41 | kPa | 486.20 | Calculated Property |
| Pvap | 30.10 | kPa | 525.80 | Calculated Property |
| Pvap | 85.96 | kPa | 565.40 | Calculated Property |
| Pvap | 206.79 | kPa | 605.00 | Calculated Property |
| Pvap | 436.05 | kPa | 644.60 | Calculated Property |
| Pvap | 830.69 | kPa | 684.20 | Calculated Property |
| Pvap | 1463.11 | kPa | 723.80 | Calculated Property |
| Pvap | 2425.74 | kPa | 763.40 | Calculated Property |
| Pvap | 3839.42 | kPa | 803.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,4-dinitro-.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- Enthalpies of solution and enthalpies of solvation of chloro- and nitro-substituted benzenes in 1-butyl-3-methyl imidazolium based ionic liquids at 298.15 K: Additivity of group contributions
- Solution and solvation enthalpies of aromatic derivitives in binary mixtures. Dipole moment and dielectric properties
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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