- InChI
- InChI=1S/C9H6Cl2N2O6/c10-8(11)4-19-9(14)5-1-6(12(15)16)3-7(2-5)13(17)18/h1-3,8H,4H2
- InChI Key
- HLDOIZVVCCPUCS-UHFFFAOYSA-N
- Formula
- C9H6Cl2N2O6
- SMILES
-
O=C(OCC(Cl)Cl)c1cc([N+](=O)[O-
])cc([N+](=O)[O-])c1 - Molecular Weight1
- 309.06
- Other Names
-
- Benzoic acid, 3,5-dinitro, 2,2-dichloroethyl ester
- 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.
- 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° | -71.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -318.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.95 | kJ/mol | Joback Calculated Property |
| log10WS | -4.35 | Crippen Calculated Property | |
| logPoct/wat | 2.464 | Crippen Calculated Property | |
| McVol | 180.670 | ml/mol | McGowan Calculated Property |
| Pc | 3166.83 | kPa | Joback Calculated Property |
| Inp | [2073.00; 2104.00] |
|
|
| Inp | 2073.00 | NIST | |
| Inp | 2074.00 | NIST | |
| Inp | 2099.00 | NIST | |
| Inp | 2104.00 | NIST | |
| Inp | 2104.00 | NIST | |
| Tboil | 896.35 | K | Joback Calculated Property |
| Tc | 1164.19 | K | Joback Calculated Property |
| Tfus | 646.87 | K | Joback Calculated Property |
| Vc | 0.712 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [461.59; 488.73] | J/mol×K | [896.35; 1164.19] |
|
| Cp,gas | 461.59 | J/mol×K | 896.35 | Joback Calculated Property |
| Cp,gas | 468.50 | J/mol×K | 940.99 | Joback Calculated Property |
| Cp,gas | 474.41 | J/mol×K | 985.63 | Joback Calculated Property |
| Cp,gas | 479.35 | J/mol×K | 1030.27 | Joback Calculated Property |
| Cp,gas | 483.36 | J/mol×K | 1074.91 | Joback Calculated Property |
| Cp,gas | 486.47 | J/mol×K | 1119.55 | Joback Calculated Property |
| Cp,gas | 488.73 | J/mol×K | 1164.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,2-Dichloroethyl 3,5-dinitrobenzoate.
Sources
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