- InChI
- InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2
- InChI Key
- CLMQUEQFVUMDPC-UHFFFAOYSA-N
- Formula
- C6H4ClN3O4
- SMILES
-
Nc1c([N+](=O)[O-])cc(Cl)cc1[N+
](=O)[O-] - Molecular Weight1
- 217.57
- CAS
- 5388-62-5
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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° | 208.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 31.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.29 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 105.20 ± 0.70 | kJ/mol | NIST |
| ΔvapH° | 81.42 | kJ/mol | Joback Calculated Property |
| log10WS | -3.09 | Crippen Calculated Property | |
| logPoct/wat | 1.739 | Crippen Calculated Property | |
| McVol | 128.700 | ml/mol | McGowan Calculated Property |
| Pc | 4665.71 | kPa | Joback Calculated Property |
| Tboil | 791.94 | K | Joback Calculated Property |
| Tc | 1078.04 | K | Joback Calculated Property |
| Tfus | 621.76 | K | Joback Calculated Property |
| Vc | 0.505 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [312.64; 344.05] | J/mol×K | [791.94; 1078.04] | 
|
| Cp,gas | 312.64 | J/mol×K | 791.94 | Joback Calculated Property |
| Cp,gas | 319.72 | J/mol×K | 839.62 | Joback Calculated Property |
| Cp,gas | 326.00 | J/mol×K | 887.31 | Joback Calculated Property |
| Cp,gas | 331.52 | J/mol×K | 934.99 | Joback Calculated Property |
| Cp,gas | 336.34 | J/mol×K | 982.67 | Joback Calculated Property |
| Cp,gas | 340.51 | J/mol×K | 1030.36 | Joback Calculated Property |
| Cp,gas | 344.05 | J/mol×K | 1078.04 | Joback Calculated Property |
| ΔsubH | 104.70 ± 0.40 | kJ/mol | 347.00 | NIST |
Similar Compounds
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Sources
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