- InChI
- InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
- InChI Key
- XITQUSLLOSKDTB-UHFFFAOYSA-N
- Formula
- C12H7Cl2NO3
- SMILES
-
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc
2Cl)cc1 - Molecular Weight1
- 284.10
- CAS
- 1836-75-5
- Other Names
-
- 2',4'-Dichloro-4-nitrodiphenyl ether
- 2,4-Dichloro-4'-Nitrodiphenyl ether
- 2,4-Dichlorophenyl 4-nitrophenyl ether
- 2,4-Dichlorophenyl p-nitrophenyl ether
- 4'-Nitro-2,4-dichlorodiphenyl ether
- 4-(2,4-Dichlorophenoxy)nitrobenzene
- 4-Nitro-2',4'-dichlorophenyl ether
- Benzene, 2,4-dichloro-1-(4-nitrophenoxy)-
- Ether, 2,4-dichlorophenyl p-nitrophenyl
- FW 925
- Mezotox
- NIP
- Niclofen
- Nitraphen
- Nitrochlor
- Nitrophen
- Nitrophene
- Preparation 125
- TOK
- TOK E
- TOK E 25
- TOK E 40
- Trizilin
- Trizilin 25
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- ΔvapS : Entropy of vaporization at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ΔfusH° | 34.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.43 | eV | Relay (1.0) Calculated Property |
| log10WS | [-5.46; -5.46] |
|
|
| log10WS | -5.46 | Aq. Solubility Prediction | |
| log10WS | -5.46 | Estimated Solubility | |
| logPoct/wat | 4.694 | Crippen Calculated Property | |
| McVol | 180.190 | ml/mol | McGowan Calculated Property |
| Inp | [2173.00; 2230.00] |
|
|
| Inp | 2173.00 | NIST | |
| Inp | 2230.00 | NIST | |
| Inp | 2173.00 | NIST | |
| I | [3353.00; 3353.00] |
|
|
| I | 3353.00 | NIST | |
| I | 3353.00 | NIST | |
| Tboil | 612.51 | K | Relay (1.0) Calculated Property |
| Tfus | [342.72; 344.70] | K |
|
| Tfus | 343.32 | K | Aq. Solubility Prediction |
| Tfus | 342.72 ± 0.20 | K | NIST |
| Tfus | 343.00 ± 1.00 | K | NIST |
| Tfus | 344.70 ± 0.20 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [435.12; 481.28] | J/mol×K | [791.38; 1065.45] |
|
| Cp,gas | 435.12 | J/mol×K | 791.38 | Joback Calculated Property |
| Cp,gas | 445.46 | J/mol×K | 837.06 | Joback Calculated Property |
| Cp,gas | 454.67 | J/mol×K | 882.74 | Joback Calculated Property |
| Cp,gas | 462.81 | J/mol×K | 928.41 | Joback Calculated Property |
| Cp,gas | 469.92 | J/mol×K | 974.09 | Joback Calculated Property |
| Cp,gas | 476.06 | J/mol×K | 1019.77 | Joback Calculated Property |
| Cp,gas | 481.28 | J/mol×K | 1065.45 | Joback Calculated Property |
| ΔfusH | [2.70; 22.96] | kJ/mol | [342.00; 343.00] |
|
| ΔfusH | 22.96 | kJ/mol | 342.00 | NIST |
| ΔfusH | 2.70 | kJ/mol | 343.00 | NIST |
| ΔvapH | [90.40; 115.90] | kJ/mol | [365.50; 643.00] |
|
| ΔvapH | 90.40 | kJ/mol | 365.50 | NIST |
| ΔvapH | 115.90 | kJ/mol | 643.00 | NIST |
| ΔfusS | 7.87 | J/mol×K | 343.00 | NIST |
| ΔvapS | 180.20 | J/mol×K | 643.00 | NIST |
Similar Compounds
Find more compounds similar to Nitrofen.
Sources
- 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
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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.
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