- InChI
- InChI=1S/C9H6Cl3NO4/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
- InChI Key
- ZXPRNGMQBLDZQB-UHFFFAOYSA-N
- Formula
- C9H6Cl3NO4
- SMILES
-
O=C(OCC(Cl)(Cl)Cl)c1ccc([N+](=
O)[O-])cc1 - Molecular Weight1
- 298.51
- Other Names
-
- Ethanol, 2,2,2-trichloro, 4-nitrobenzoate
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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.
- I : 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 |
|---|---|---|---|
| ω | 0.6514 | Relay (1.0) Calculated Property | |
| ΔfG° | -103.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -345.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.122 | Crippen Calculated Property | |
| McVol | 175.490 | ml/mol | McGowan Calculated Property |
| Pc | 3086.42 | kPa | Joback Calculated Property |
| Inp | [1867.00; 1897.00] |
|
|
| Inp | 1867.00 | NIST | |
| Inp | 1875.00 | NIST | |
| Inp | 1897.00 | NIST | |
| Inp | 1891.00 | NIST | |
| Inp | 1867.00 | NIST | |
| Inp | 1891.00 | NIST | |
| I | [2847.00; 2904.00] |
|
|
| I | 2847.00 | NIST | |
| I | 2873.00 | NIST | |
| I | 2904.00 | NIST | |
| I | 2867.00 | NIST | |
| I | 2847.00 | NIST | |
| I | 2867.00 | NIST | |
| Tboil | 586.40 | K | Relay (1.0) Calculated Property |
| Tc | 853.53 | K | Relay (1.0) Calculated Property |
| Tfus | 411.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.598 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [408.50; 445.84] | J/mol×K | [774.17; 1037.32] |
|
| Cp,gas | 408.50 | J/mol×K | 774.17 | Joback Calculated Property |
| Cp,gas | 416.78 | J/mol×K | 818.03 | Joback Calculated Property |
| Cp,gas | 424.13 | J/mol×K | 861.89 | Joback Calculated Property |
| Cp,gas | 430.64 | J/mol×K | 905.75 | Joback Calculated Property |
| Cp,gas | 436.37 | J/mol×K | 949.60 | Joback Calculated Property |
| Cp,gas | 441.41 | J/mol×K | 993.46 | Joback Calculated Property |
| Cp,gas | 445.84 | J/mol×K | 1037.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 2,2,2-trichloroethyl ester.
Sources
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