- InChI
- InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
- InChI Key
- DFXQXFGFOLXAPO-UHFFFAOYSA-N
- Formula
- C7H4ClNO4
- SMILES
-
O=C(O)c1ccc(Cl)c([N+](=O)[O-])
c1 - Molecular Weight1
- 201.57
- Other Names
-
- 3-Nitro-4-chlorobenzoic acid
- 4-Chloro-3-nitrobenzoic acid
- Kyselina 4-chloro-3-nitrobenzoova
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -312.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.67 | Aq. Solubility Prediction | |
| logPoct/wat | 1.946 | Crippen Calculated Property | |
| McVol | 122.830 | ml/mol | McGowan Calculated Property |
| Tboil | 555.01 | K | Relay (1.0) Calculated Property |
| Tfus | [455.68; 456.30] | K |
|
| Tfus | 456.30 | K | Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements |
| Tfus | 455.68 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [286.67; 320.36] | J/mol×K | [731.18; 991.50] |
|
| Cp,gas | 286.67 | J/mol×K | 731.18 | Joback Calculated Property |
| Cp,gas | 293.84 | J/mol×K | 774.57 | Joback Calculated Property |
| Cp,gas | 300.31 | J/mol×K | 817.95 | Joback Calculated Property |
| Cp,gas | 306.15 | J/mol×K | 861.34 | Joback Calculated Property |
| Cp,gas | 311.40 | J/mol×K | 904.72 | Joback Calculated Property |
| Cp,gas | 316.12 | J/mol×K | 948.11 | Joback Calculated Property |
| Cp,gas | 320.36 | J/mol×K | 991.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-chloro-3-nitro-.
Mixtures
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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