- InChI
- InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
- InChI Key
- HJRJRUMKQCMYDL-UHFFFAOYSA-N
- Formula
- C6H2ClN3O6
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(Cl)c([N+](=O)[O-])c1 - Molecular Weight1
- 247.55
- CAS
- 88-88-0
- Other Names
-
- 1-Chloro-2,4,6-trinitrobenzene
- 2,4,6-Trinitro-1-chlorobenzene
- 2,4,6-Trinitrochlorobenzene
- 2-Chloro-1,3,5-trinitrobenzene
- Picryl chloride
- Tncb
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase 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 |
|---|---|---|---|
| ΔcH°solid | -2691.16 | kJ/mol | NIST |
| ΔfG° | 177.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -13.07 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | 20.80 | kJ/mol | NIST |
| ΔfusH° | 42.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.37 | kJ/mol | Joback Calculated Property |
| log10WS | -4.11 | Crippen Calculated Property | |
| logPoct/wat | 2.065 | Crippen Calculated Property | |
| McVol | 136.140 | ml/mol | McGowan Calculated Property |
| Pc | 4391.59 | kPa | Joback Calculated Property |
| Tboil | 871.25 | K | Joback Calculated Property |
| Tc | 1168.90 | K | Joback Calculated Property |
| Tfus | 682.11 | K | Joback Calculated Property |
| Vc | 0.558 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [334.86; 358.30] | J/mol×K | [871.25; 1168.90] | 
|
| Cp,gas | 334.86 | J/mol×K | 871.25 | Joback Calculated Property |
| Cp,gas | 340.65 | J/mol×K | 920.86 | Joback Calculated Property |
| Cp,gas | 345.61 | J/mol×K | 970.47 | Joback Calculated Property |
| Cp,gas | 349.79 | J/mol×K | 1020.08 | Joback Calculated Property |
| Cp,gas | 353.27 | J/mol×K | 1069.69 | Joback Calculated Property |
| Cp,gas | 356.08 | J/mol×K | 1119.29 | Joback Calculated Property |
| Cp,gas | 358.30 | J/mol×K | 1168.90 | Joback Calculated Property |
| ΔvapH | 63.10 | kJ/mol | 508.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [473.00; 688.78] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.63366e+01 | |||
| Coefficient B | -7.59393e+03 | |||
| Temperature range, min. | 473.00 | |||
| Temperature range, max. | 688.78 | |||
| Pvap | 1.33 | kPa | 473.00 | Calculated Property |
| Pvap | 2.88 | kPa | 496.98 | Calculated Property |
| Pvap | 5.81 | kPa | 520.95 | Calculated Property |
| Pvap | 11.03 | kPa | 544.93 | Calculated Property |
| Pvap | 19.85 | kPa | 568.90 | Calculated Property |
| Pvap | 34.06 | kPa | 592.88 | Calculated Property |
| Pvap | 56.03 | kPa | 616.85 | Calculated Property |
| Pvap | 88.81 | kPa | 640.83 | Calculated Property |
| Pvap | 136.16 | kPa | 664.80 | Calculated Property |
| Pvap | 202.64 | kPa | 688.78 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 2-chloro-1,3,5-trinitro-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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