- InChI
- InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
- InChI Key
- QUEKGYQTRJVEQC-UHFFFAOYSA-N
- Formula
- C7H4ClNO4
- SMILES
- O=C(O)c1cc([N+](=O)[O-])ccc1Cl
- Molecular Weight1
- 201.56
- CAS
- 2516-96-3
- Other Names
-
- 6-Chloro-3-nitrobenzoic acid
- Benzoic acid, 2-chloro-5-nitro-
- 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).
- 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 | 0.7621 | Relay (1.0) Calculated Property | |
| ΔfG° | -140.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -314.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.75 | Aq. Solubility Prediction | |
| logPoct/wat | 1.946 | Crippen Calculated Property | |
| McVol | 122.830 | ml/mol | McGowan Calculated Property |
| Pc | 4697.74 | kPa | Joback Calculated Property |
| Tboil | 553.32 | K | Relay (1.0) Calculated Property |
| Tc | 862.99 | K | Relay (1.0) Calculated Property |
| Tfus | [439.65; 440.10] | K |
|
| Tfus | 439.65 | K | Aq. Solubility Prediction |
| Tfus | 440.10 | K | Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements |
| Vc | 0.426 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [283.94; 315.25] | J/mol×K | [731.52; 968.96] |
|
| Cp,gas | 283.94 | J/mol×K | 731.52 | Joback Calculated Property |
| Cp,gas | 290.51 | J/mol×K | 771.09 | Joback Calculated Property |
| Cp,gas | 296.51 | J/mol×K | 810.67 | Joback Calculated Property |
| Cp,gas | 301.95 | J/mol×K | 850.24 | Joback Calculated Property |
| Cp,gas | 306.87 | J/mol×K | 889.81 | Joback Calculated Property |
| Cp,gas | 311.30 | J/mol×K | 929.39 | Joback Calculated Property |
| Cp,gas | 315.25 | J/mol×K | 968.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chloro-5-nitrobenzoic acid.
Mixtures
Sources
- Cheméo Relay (1.0)
- 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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