- InChI
- InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
- InChI Key
- NKJIFDNZPGLLSH-UHFFFAOYSA-N
- Formula
- C7H4N2O2
- SMILES
- N#Cc1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 148.12
- CAS
- 619-72-7
- Other Names
-
- 4-cyano-1-nitrobenzene
- 4-cyanonitrobenzene
- 4-nitrobenzenenitrile
- 4-nitrobenzonitrile
- benzonitrile, p-nitro-
- p-cyanonitrobenzene
- p-nitrobenzonitrile
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 |
|---|---|---|---|
| PAff | 775.70 | kJ/mol | NIST |
| BasG | 745.10 | kJ/mol | NIST |
| EA | [1.69; 1.77] | eV |
|
| EA | 1.73 ± 0.10 | eV | NIST |
| EA | 1.69 ± 0.09 | eV | NIST |
| EA | 1.77 ± 0.05 | eV | NIST |
| ΔfG° | 279.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 191.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.41 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 91.10 ± 1.30 | kJ/mol | NIST |
| ΔvapH° | 61.18 | kJ/mol | Joback Calculated Property |
| IE | [10.20; 10.59] | eV |
|
| IE | 10.59 ± 0.05 | eV | NIST |
| IE | 10.20 ± 0.10 | eV | NIST |
| log10WS | -2.47 | Crippen Calculated Property | |
| logPoct/wat | 1.466 | Crippen Calculated Property | |
| McVol | 104.530 | ml/mol | McGowan Calculated Property |
| Pc | 3970.51 | kPa | Joback Calculated Property |
| Tboil | 645.14 | K | Joback Calculated Property |
| Tc | 909.48 | K | Joback Calculated Property |
| Tfus | 416.19 | K | Joback Calculated Property |
| Vc | 0.427 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.38; 272.86] | J/mol×K | [645.14; 909.48] |
|
| Cp,gas | 233.38 | J/mol×K | 645.14 | Joback Calculated Property |
| Cp,gas | 241.66 | J/mol×K | 689.20 | Joback Calculated Property |
| Cp,gas | 249.20 | J/mol×K | 733.25 | Joback Calculated Property |
| Cp,gas | 256.04 | J/mol×K | 777.31 | Joback Calculated Property |
| Cp,gas | 262.24 | J/mol×K | 821.36 | Joback Calculated Property |
| Cp,gas | 267.83 | J/mol×K | 865.42 | Joback Calculated Property |
| Cp,gas | 272.86 | J/mol×K | 909.48 | Joback Calculated Property |
| ΔfusH | 17.73 | kJ/mol | 420.60 | NIST |
| ΔsubH | 90.50 ± 1.30 | kJ/mol | 313.50 | NIST |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-nitro-.
Mixtures
- Benzonitrile, 4-nitro- + Ethyl Acetate + Methyl Alcohol
- Ethanol + Benzonitrile, 4-nitro- + Ethyl Acetate
- 1-Propanol + Benzonitrile, 4-nitro- + Ethyl Acetate
- Isopropyl Alcohol + Benzonitrile, 4-nitro- + Ethyl Acetate
- Benzonitrile, 4-nitro- + Methyl Alcohol
- Benzonitrile, 4-nitro- + Ethyl Acetate
- Ethanol + Benzonitrile, 4-nitro-
- 1-Propanol + Benzonitrile, 4-nitro-
- Isopropyl Alcohol + Benzonitrile, 4-nitro-
Sources
- Crippen Method
- Crippen Method
- Solubility Determination and Modeling for 4-Nitrobenzonitrile in Binary Solvent Mixtures of Ethyl Acetate Plus (Methanol, Ethanol, n-Propanol, and Isopropanol)
- Joback Method
- McGowan Method
- NIST Webbook
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