- InChI
- InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
- InChI Key
- NWESJZZPAJGHRZ-UHFFFAOYSA-N
- Formula
- C7H6ClNO2
- SMILES
- Cc1ccc(Cl)c([N+](=O)[O-])c1
- Molecular Weight1
- 171.58
- CAS
- 89-60-1
- Other Names
-
- Toluene, 4-chloro-3-nitro-
- 3-Nitro-4-chlorotoluene
- 4-Chloro-3-nitrotoluene
- 4,3-Chloronitrotoluene
- 1-Chloro-4-methyl-2-nitrobenzene
- 2-Chloro-5-methylnitrobenzene
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 124.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -0.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.75 | kJ/mol | Joback Calculated Property |
| log10WS | -3.28 | Crippen Calculated Property | |
| logPoct/wat | 2.557 | Crippen Calculated Property | |
| McVol | 115.390 | ml/mol | McGowan Calculated Property |
| Pc | 3838.78 | kPa | Joback Calculated Property |
| Inp | [1312.00; 1312.00] |
|
|
| Inp | 1312.00 | NIST | |
| Inp | 1312.00 | NIST | |
| I | [2039.00; 2039.00] |
|
|
| I | 2039.00 | NIST | |
| I | 2039.00 | NIST | |
| Tboil | 585.47 | K | Joback Calculated Property |
| Tc | 840.46 | K | Joback Calculated Property |
| Tfus | [279.90; 280.40] | K |
|
| Tfus | 280.11 ± 0.35 | K | NIST |
| Tfus | 279.90 ± 0.25 | K | NIST |
| Tfus | 280.33 ± 0.30 | K | NIST |
| Tfus | 280.40 ± 0.20 | K | NIST |
| Vc | 0.451 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [241.86; 290.80] | J/mol×K | [585.47; 840.46] |
|
| Cp,gas | 241.86 | J/mol×K | 585.47 | Joback Calculated Property |
| Cp,gas | 251.78 | J/mol×K | 627.97 | Joback Calculated Property |
| Cp,gas | 260.95 | J/mol×K | 670.47 | Joback Calculated Property |
| Cp,gas | 269.40 | J/mol×K | 712.97 | Joback Calculated Property |
| Cp,gas | 277.17 | J/mol×K | 755.46 | Joback Calculated Property |
| Cp,gas | 284.29 | J/mol×K | 797.96 | Joback Calculated Property |
| Cp,gas | 290.80 | J/mol×K | 840.46 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [391.20; 533.20] | K | [1.50; 99.30] |
|
| Tboilr | 391.20 | K | 1.50 | NIST |
| Tboilr | 533.20 | K | 99.30 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-4-methyl-2-nitro-.
Sources
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