- InChI
- InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
- InChI Key
- UZJZIZFCQFZDHP-UHFFFAOYSA-N
- Formula
- C8H3N3O2
- SMILES
- N#Cc1cccc([N+](=O)[O-])c1C#N
- Molecular Weight1
- 173.13
- Other Names
-
- 3-nitro-1,2-benzenedicarbonitrile
- 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).
- 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).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 340.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.11 | kJ/mol | Joback Calculated Property |
| IE | 10.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.338 | Crippen Calculated Property | |
| McVol | 120.000 | ml/mol | McGowan Calculated Property |
| Tboil | 574.02 | K | Relay (1.0) Calculated Property |
| Tfus | 424.82 | K | Relay (1.0) Calculated Property |
| Ttriple | 435.55 | K | Solubility and Solution Thermodynamics of 3-Nitrophthalonitrile in 12 Neat Solvents at Temperatures from 278.15 to 323.15 K |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 | [280.31; 310.14] | J/mol×K | [775.08; 1043.50] | 
|
| Cp,gas | 280.31 | J/mol×K | 775.08 | Joback Calculated Property |
| Cp,gas | 286.77 | J/mol×K | 819.82 | Joback Calculated Property |
| Cp,gas | 292.58 | J/mol×K | 864.55 | Joback Calculated Property |
| Cp,gas | 297.79 | J/mol×K | 909.29 | Joback Calculated Property |
| Cp,gas | 302.43 | J/mol×K | 954.03 | Joback Calculated Property |
| Cp,gas | 306.53 | J/mol×K | 998.77 | Joback Calculated Property |
| Cp,gas | 310.14 | J/mol×K | 1043.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-nitrophthalonitrile.
Mixtures
- Methyl Alcohol + 3-nitrophthalonitrile
- Ethanol + 3-nitrophthalonitrile
- 1-Propanol + 3-nitrophthalonitrile
- 2-Propanol + 3-nitrophthalonitrile
- 1,2-Ethanediol + 3-nitrophthalonitrile
- Acetone + 3-nitrophthalonitrile
- Toluene + 3-nitrophthalonitrile
- 2-Pyrrolidinone, 1-methyl- + 3-nitrophthalonitrile
- 1-Butanol + 3-nitrophthalonitrile
- Ethyl Acetate + 3-nitrophthalonitrile
- 1-Propanol, 2-methyl- + 3-nitrophthalonitrile
- Water + 3-nitrophthalonitrile
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
- Crippen Method
- Solubility and Solution Thermodynamics of 3-Nitrophthalonitrile in 12 Neat Solvents at Temperatures from 278.15 to 323.15 K
- Joback Method
- McGowan Method
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