- InChI
- InChI=1S/C9H6N2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,1H3
- InChI Key
- LYSGVAGOLJKEGK-UHFFFAOYSA-N
- Formula
- C9H6N2
- SMILES
- Cc1cc(C#N)cc(C#N)c1
- Molecular Weight1
- 142.16
- CAS
- 39718-07-5
- 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 | 0.4784 | Relay (1.0) Calculated Property | |
| ΔfG° | 384.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 324.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.738 | Crippen Calculated Property | |
| McVol | 116.670 | ml/mol | McGowan Calculated Property |
| Pc | 2982.79 | kPa | Joback Calculated Property |
| Tboil | 527.76 | K | Relay (1.0) Calculated Property |
| Tc | 774.76 | K | Relay (1.0) Calculated Property |
| Tfus | 382.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.430 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [256.47; 298.83] | J/mol×K | [646.12; 890.24] | 
|
| Cp,gas | 256.47 | J/mol×K | 646.12 | Joback Calculated Property |
| Cp,gas | 264.93 | J/mol×K | 686.81 | Joback Calculated Property |
| Cp,gas | 272.81 | J/mol×K | 727.49 | Joback Calculated Property |
| Cp,gas | 280.11 | J/mol×K | 768.18 | Joback Calculated Property |
| Cp,gas | 286.86 | J/mol×K | 808.87 | Joback Calculated Property |
| Cp,gas | 293.09 | J/mol×K | 849.55 | Joback Calculated Property |
| Cp,gas | 298.83 | J/mol×K | 890.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Methylisophthalonitrile.
Sources
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