- InChI
- InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
- InChI Key
- IBRBMZRLVYKVRF-UHFFFAOYSA-N
- Formula
- C6H2Cl3NO2
- SMILES
- O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
- Molecular Weight1
- 226.44
- CAS
- 89-69-0
- Other Names
-
- 1,2,4-Trichloro-5-nitrobenzene
- 1-Nitro-2,4,5-trichlorobenzene
- 2,4,5-Trichloronitrobenzene
- 5-nitro-1,2,4-trichlorobenzene
- 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).
- 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).
- Pvap : Vapor 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 |
|---|---|---|---|
| ΔfG° | 82.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -23.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.96 | kJ/mol | Joback Calculated Property |
| log10WS | -4.18 | Crippen Calculated Property | |
| logPoct/wat | 3.555 | Crippen Calculated Property | |
| McVol | 125.780 | ml/mol | McGowan Calculated Property |
| Pc | 3872.29 | kPa | Joback Calculated Property |
| Tboil | 561.20 | K | NIST |
| Tc | 910.67 | K | Joback Calculated Property |
| Tfus | 454.73 | K | Joback Calculated Property |
| Vc | 0.492 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.74; 265.63] | J/mol×K | [642.43; 910.67] | 
|
| Cp,gas | 233.74 | J/mol×K | 642.43 | Joback Calculated Property |
| Cp,gas | 240.49 | J/mol×K | 687.14 | Joback Calculated Property |
| Cp,gas | 246.61 | J/mol×K | 731.84 | Joback Calculated Property |
| Cp,gas | 252.16 | J/mol×K | 776.55 | Joback Calculated Property |
| Cp,gas | 257.16 | J/mol×K | 821.25 | Joback Calculated Property |
| Cp,gas | 261.64 | J/mol×K | 865.96 | Joback Calculated Property |
| Cp,gas | 265.63 | J/mol×K | 910.67 | Joback Calculated Property |
| ΔvapH | 56.70 | kJ/mol | 493.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [413.76; 595.14] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.67720e+01 | |||
| Coefficient B | -6.82063e+03 | |||
| Temperature range, min. | 413.76 | |||
| Temperature range, max. | 595.14 | |||
| Pvap | 1.33 | kPa | 413.76 | Calculated Property |
| Pvap | 2.87 | kPa | 433.91 | Calculated Property |
| Pvap | 5.76 | kPa | 454.07 | Calculated Property |
| Pvap | 10.90 | kPa | 474.22 | Calculated Property |
| Pvap | 19.60 | kPa | 494.37 | Calculated Property |
| Pvap | 33.64 | kPa | 514.53 | Calculated Property |
| Pvap | 55.45 | kPa | 534.68 | Calculated Property |
| Pvap | 88.13 | kPa | 554.83 | Calculated Property |
| Pvap | 135.60 | kPa | 574.99 | Calculated Property |
| Pvap | 202.64 | kPa | 595.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,2,4-trichloro-5-nitro-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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