- InChI
- InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
- InChI Key
- YPRFCQAWSNWRLM-UHFFFAOYSA-N
- Formula
- C8H6N2O2
- SMILES
- N#CCc1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 162.15
- Other Names
-
- 2-(2-nitrophenyl)acetonitrile
- 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).
- Ttriple : Triple Point Temperature (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 | 0.5758 | Relay (1.0) Calculated Property | |
| ΔfG° | 287.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 198.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.21 | kJ/mol | o-Nitrophenylacetonitrile Solubility in Several Pure Solvents: Measurement, Correlation, and Solvent Effect Analysis |
| ΔvapH° | 75.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.05 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.661 | Crippen Calculated Property | |
| McVol | 118.620 | ml/mol | McGowan Calculated Property |
| Pc | 3530.46 | kPa | Joback Calculated Property |
| Tboil | 569.90 | K | Relay (1.0) Calculated Property |
| Tc | 826.39 | K | Relay (1.0) Calculated Property |
| Tfus | 362.87 | K | Relay (1.0) Calculated Property |
| Ttriple | 351.59 | K | o-Nitrophenylacetonitrile Solubility in Several Pure Solvents: Measurement, Correlation, and Solvent Effect Analysis |
| Vc | 0.409 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [279.60; 324.47] | J/mol×K | [668.02; 926.02] | 
|
| Cp,gas | 279.60 | J/mol×K | 668.02 | Joback Calculated Property |
| Cp,gas | 288.90 | J/mol×K | 711.02 | Joback Calculated Property |
| Cp,gas | 297.41 | J/mol×K | 754.02 | Joback Calculated Property |
| Cp,gas | 305.17 | J/mol×K | 797.02 | Joback Calculated Property |
| Cp,gas | 312.24 | J/mol×K | 840.02 | Joback Calculated Property |
| Cp,gas | 318.66 | J/mol×K | 883.02 | Joback Calculated Property |
| Cp,gas | 324.47 | J/mol×K | 926.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-nitrophenylacetonitrile.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- o-Nitrophenylacetonitrile Solubility in Several Pure Solvents: Measurement, Correlation, and Solvent Effect Analysis
- Joback Method
- McGowan Method
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