- InChI
- InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
- InChI Key
- NTBYINQTYWZXLH-UHFFFAOYSA-N
- Formula
- C6H3Cl2NO2
- SMILES
- O=[N+]([O-])c1ccc(Cl)c(Cl)c1
- Molecular Weight1
- 192.00
- CAS
- 99-54-7
- Other Names
-
- 1,2-DICHLORO-4-NITROBENZENE
- 1-NITRO-3,4-DICHLOROBENZENE
- 3,4-dichloronitrobenzene
- DCNB
- ΔcH°solid : Standard solid enthalpy of combustion (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).
- 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).
- 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).
- 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°solid | -2727.40 ± 3.40 | kJ/mol | NIST |
| EA | 1.44 ± 0.05 | eV | NIST |
| ΔfG° | 104.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 4.18 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -109.70 | kJ/mol | NIST |
| ΔfusH° | 24.31 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [83.10; 85.80] | kJ/mol |
|
| ΔsubH° | 85.80 ± 2.50 | kJ/mol | NIST |
| ΔsubH° | 83.10 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 65.20 ± 0.20 | kJ/mol | NIST |
| log10WS | [-3.20; -3.20] |
|
|
| log10WS | -3.20 | Aq. Sol... | |
| log10WS | -3.20 | Estimat... | |
| logPoct/wat | 2.902 | Crippen Calculated Property | |
| McVol | 113.540 | ml/mol | McGowan Calculated Property |
| Pc | 4135.61 | kPa | Joback Calculated Property |
| Tboil | 528.70 | K | NIST |
| Tc | 864.46 | K | Joback Calculated Property |
| Tfus | 314.19 | K | Aq. Sol... |
| Vc | 0.444 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.83; 255.28] | J/mol×K | [600.02; 864.46] |
|
| Cp,gas | 217.83 | J/mol×K | 600.02 | Joback Calculated Property |
| Cp,gas | 225.66 | J/mol×K | 644.09 | Joback Calculated Property |
| Cp,gas | 232.80 | J/mol×K | 688.17 | Joback Calculated Property |
| Cp,gas | 239.30 | J/mol×K | 732.24 | Joback Calculated Property |
| Cp,gas | 245.19 | J/mol×K | 776.31 | Joback Calculated Property |
| Cp,gas | 250.50 | J/mol×K | 820.39 | Joback Calculated Property |
| Cp,gas | 255.28 | J/mol×K | 864.46 | Joback Calculated Property |
| ΔfusH | [17.60; 17.95] | kJ/mol | [314.10; 316.00] |
|
| ΔfusH | 17.95 | kJ/mol | 314.10 | NIST |
| ΔfusH | 17.60 | kJ/mol | 316.00 | NIST |
| ΔvapH | 55.50 | kJ/mol | 466.00 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1,2-dichloro-4-nitro-.
Sources
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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