- InChI
- InChI=1S/C9H5Cl3N2O6/c10-9(11,12)4-20-8(15)5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2
- InChI Key
- BFXMGIIKWMJVFQ-UHFFFAOYSA-N
- Formula
- C9H5Cl3N2O6
- SMILES
-
O=C(OCC(Cl)(Cl)Cl)c1cc([N+](=O
)[O-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 343.50
- Other Names
-
- Benzoic acid, 3,5-dinitro, 2,2,2-trichloroethyl 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° | -77.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -337.79 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.42 | kJ/mol | Joback Calculated Property |
| log10WS | -5.00 | Crippen Calculated Property | |
| logPoct/wat | 3.030 | Crippen Calculated Property | |
| McVol | 192.910 | ml/mol | McGowan Calculated Property |
| Pc | 3076.16 | kPa | Joback Calculated Property |
| Inp | [2105.00; 2149.00] |
|
|
| Inp | 2105.00 | NIST | |
| Inp | 2116.00 | NIST | |
| Inp | 2136.00 | NIST | |
| Inp | 2149.00 | NIST | |
| Tboil | 930.99 | K | Joback Calculated Property |
| Tc | 1208.64 | K | Joback Calculated Property |
| Tfus | 694.21 | K | Joback Calculated Property |
| Vc | 0.755 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [476.97; 501.01] | J/mol×K | [930.99; 1208.64] |
|
| Cp,gas | 476.97 | J/mol×K | 930.99 | Joback Calculated Property |
| Cp,gas | 482.76 | J/mol×K | 977.26 | Joback Calculated Property |
| Cp,gas | 487.73 | J/mol×K | 1023.54 | Joback Calculated Property |
| Cp,gas | 491.95 | J/mol×K | 1069.81 | Joback Calculated Property |
| Cp,gas | 495.51 | J/mol×K | 1116.09 | Joback Calculated Property |
| Cp,gas | 498.50 | J/mol×K | 1162.36 | Joback Calculated Property |
| Cp,gas | 501.01 | J/mol×K | 1208.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,2,2-Trichloroethyl 3,5-dinitrobenzoate.
Sources
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