- InChI
- InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H
- InChI Key
- IZUKQUVSCNEFMJ-UHFFFAOYSA-N
- Formula
- C6H4N2O4
- SMILES
-
O=[N+]([O-])c1ccccc1[N+](=O)[O
-] - Molecular Weight1
- 168.11
- CAS
- 528-29-0
- Other Names
-
- 1,2-Dinitrobenzene
- 1,2-Dinitrobenzol
- Benzene, o-dinitro-
- UN 1597
- o-Dinitrobenzene
- ortho-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).
- 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).
- 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).
- 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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-2945.00; -2931.00] | kJ/mol |
|
| ΔcH°solid | -2931.00 ± 0.63 | kJ/mol | NIST |
| ΔcH°solid | -2945.00 | kJ/mol | NIST |
| EA | [1.65; 1.77] | eV |
|
| EA | 1.65 ± 0.10 | eV | NIST |
| EA | 1.77 ± 0.05 | eV | NIST |
| ΔfG° | 173.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 36.37 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -2.00 ± 0.63 | kJ/mol | NIST |
| ΔfusH° | 27.67 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [87.90; 95.50] | kJ/mol |
|
| ΔsubH° | 95.50 ± 0.90 | kJ/mol | NIST |
| ΔsubH° | 87.90 ± 2.10 | kJ/mol | NIST |
| ΔvapH° | 65.07 | kJ/mol | Joback Calculated Property |
| IE | 10.71 | eV | NIST |
| log10WS | [-3.10; -3.10] |
|
|
| log10WS | -3.10 | Aq. Sol... | |
| log10WS | -3.10 | Estimat... | |
| logPoct/wat | 1.503 | Crippen Calculated Property | |
| McVol | 106.480 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 1 | KDB | |
| NFPA Health | 3 | KDB | |
| NFPA Safety | 4 | KDB | |
| Pc | 4730.11 | kPa | Joback Calculated Property |
| Tboil | 672.02 | K | Joback Calculated Property |
| Tc | 952.61 | K | Joback Calculated Property |
| Tfus | [387.70; 391.40] | K |
|
| Tfus | 391.40 | K | Aq. Sol... |
| Tfus | 387.70 ± 0.10 | K | NIST |
| Tfus | 390.05 ± 0.20 | K | NIST |
| Tfus | 390.00 ± 2.00 | K | NIST |
| Tfus | 390.10 ± 0.20 | 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 | [186.20; 200.40] | J/mol×K | [297.90; 298.15] |
|
| Cp,solid | 186.20 | J/mol×K | 297.90 | NIST |
| Cp,solid | 195.00 | J/mol×K | 298.00 | NIST |
| Cp,solid | 200.40 | J/mol×K | 298.15 | NIST |
| ΔfusH | [22.75; 22.84] | kJ/mol | [390.05; 396.10] |
|
| ΔfusH | 22.75 | kJ/mol | 390.05 | NIST |
| ΔfusH | 22.84 | kJ/mol | 396.10 | NIST |
| ΔfusH | 22.84 | kJ/mol | 396.10 | NIST |
| ΔfusH | 22.84 | kJ/mol | 396.10 | NIST |
| ΔsubH | [82.90; 93.10] | kJ/mol | [333.00; 365.00] |
|
| ΔsubH | 87.00 ± 1.00 | kJ/mol | 333.00 | NIST |
| ΔsubH | 86.60 ± 1.20 | kJ/mol | 333.00 | NIST |
| ΔsubH | 93.10 ± 0.90 | kJ/mol | 338.00 | NIST |
| ΔsubH | 82.90 | kJ/mol | 365.00 | NIST |
| ΔvapH | 60.00 | kJ/mol | 523.50 | NIST |
| Psub | [1.08e-04; 0.08] | kPa | [313.15; 383.15] |
|
| Psub | 1.08e-04 | kPa | 313.15 | Triacet... |
| Psub | 3.42e-04 | kPa | 323.15 | Triacet... |
| Psub | 1.06e-03 | kPa | 333.15 | Triacet... |
| Psub | 2.92e-03 | kPa | 343.15 | Triacet... |
| Psub | 7.42e-03 | kPa | 353.15 | Triacet... |
| Psub | 0.02 | kPa | 363.15 | Triacet... |
| Psub | 0.08 | kPa | 383.15 | Triacet... |
| ΔfusS | [58.30; 58.60] | J/mol×K | [390.05; 396.10] |
|
| ΔfusS | 58.30 | J/mol×K | 390.05 | NIST |
| ΔfusS | 58.60 | J/mol×K | 396.10 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 592.20 | K | 103.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [455.05; 624.84] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.56327e+01 | |||
| Coefficient B | -5.35249e+03 | |||
| Coefficient C | -1.06246e+02 | |||
| Temperature range, min. | 455.05 | |||
| Temperature range, max. | 624.84 | |||
| Pvap | 1.33 | kPa | 455.05 | Calculated Property |
| Pvap | 2.93 | kPa | 473.92 | Calculated Property |
| Pvap | 5.96 | kPa | 492.78 | Calculated Property |
| Pvap | 11.36 | kPa | 511.65 | Calculated Property |
| Pvap | 20.43 | kPa | 530.51 | Calculated Property |
| Pvap | 34.95 | kPa | 549.38 | Calculated Property |
| Pvap | 57.24 | kPa | 568.24 | Calculated Property |
| Pvap | 90.17 | kPa | 587.11 | Calculated Property |
| Pvap | 137.27 | kPa | 605.97 | Calculated Property |
| Pvap | 202.67 | kPa | 624.84 | Calculated Property |
| Pvap | [0.04; 3792.11] | kPa | [390.08; 831.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.29655e+02 | |||
| Coefficient B | -1.55190e+04 | |||
| Coefficient C | -1.57127e+01 | |||
| Coefficient D | 4.18666e-06 | |||
| Temperature range, min. | 390.08 | |||
| Temperature range, max. | 831.00 | |||
| Pvap | 0.04 | kPa | 390.08 | Calculated Property |
| Pvap | 0.61 | kPa | 439.07 | Calculated Property |
| Pvap | 4.89 | kPa | 488.06 | Calculated Property |
| Pvap | 24.40 | kPa | 537.05 | Calculated Property |
| Pvap | 87.27 | kPa | 586.04 | Calculated Property |
| Pvap | 244.91 | kPa | 635.04 | Calculated Property |
| Pvap | 574.80 | kPa | 684.03 | Calculated Property |
| Pvap | 1180.99 | kPa | 733.02 | Calculated Property |
| Pvap | 2196.55 | kPa | 782.01 | Calculated Property |
| Pvap | 3792.11 | kPa | 831.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,2-dinitro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.