- 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
- 2,4-dichloro-1-(4-nitrophenoxy)benzene
- 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.
- Ip : 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° | 99.91 | 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 | |
| Ip | [3353.00; 3353.00] |
|
|
| Ip | 3353.00 | NIST | |
| Ip | 3353.00 | NIST | |
| Tboil | 612.51 | K | Relay (1.0) Calculated Property |
| Tfus | [342.72; 344.70] | K |
|
| Tfus | 343.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| 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 |
|---|---|---|---|---|
| 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 |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.57; 473.52] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.38400e+01 | |||
| Coefficient B | 8.57260e-01 | |||
| Coefficient C | -4.98480e-04 | |||
| Coefficient D | 9.09000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 222.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 268.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 309.69 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 345.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 376.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 403.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 426.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 445.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 461.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 473.52 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Nitrofen.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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