- InChI
- InChI=1S/C7H3ClN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
- InChI Key
- HPWJUEZFOUOUEO-UHFFFAOYSA-N
- Formula
- C7H3ClN2O2
- SMILES
- N#Cc1cc(Cl)ccc1[N+](=O)[O-]
- Molecular Weight1
- 182.56
- CAS
- 34662-31-2
- Other Names
-
- 3-Chloro-6-nitrobenzonitrile
- 5-Chloro-2-nitrobenzonitrile
- 2-Nitro-5-chlorobenzonitrile
- 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 | 0.5440 | Relay (... Calculated Property | |
| ΔfG° | 258.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 154.79 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 24.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.22 | kJ/mol | Relay (... Calculated Property |
| IE | 10.13 | eV | Relay (... Calculated Property |
| log10WS | -3.49 | Relay (... Calculated Property | |
| logPoct/wat | 2.120 | Crippen Calculated Property | |
| McVol | 116.770 | ml/mol | McGowan Calculated Property |
| Pc | 3722.56 | kPa | Joback Calculated Property |
| Tboil | 562.97 | K | Relay (... Calculated Property |
| Tc | 833.80 | K | Relay (... Calculated Property |
| Tfus | 355.17 | K | Relay (... Calculated Property |
| Vc | 0.407 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [249.20; 283.06] | J/mol×K | [687.55; 954.98] | 
|
| Cp,gas | 249.20 | J/mol×K | 687.55 | Joback Calculated Property |
| Cp,gas | 256.38 | J/mol×K | 732.12 | Joback Calculated Property |
| Cp,gas | 262.90 | J/mol×K | 776.69 | Joback Calculated Property |
| Cp,gas | 268.79 | J/mol×K | 821.27 | Joback Calculated Property |
| Cp,gas | 274.08 | J/mol×K | 865.84 | Joback Calculated Property |
| Cp,gas | 278.83 | J/mol×K | 910.41 | Joback Calculated Property |
| Cp,gas | 283.06 | J/mol×K | 954.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 5-chloro-2-nitro-.
Sources
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