- InChI
- InChI=1S/C9H8N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-5H,6H2,(H,11,12)
- InChI Key
- UDLAUVFRZXIQJS-UHFFFAOYSA-N
- Formula
- C9H8N2O
- SMILES
- O=C1CN=Cc2ccccc2N1
- Molecular Weight1
- 160.17
- CAS
- 16780-62-4
- 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 |
|---|---|---|---|
| ΔfG° | 283.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 105.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.64 | kJ/mol | Joback Calculated Property |
| IE | 7.80 | eV | NIST |
| log10WS | -1.22 | Crippen Calculated Property | |
| logPoct/wat | 1.058 | Crippen Calculated Property | |
| McVol | 120.280 | ml/mol | McGowan Calculated Property |
| Pc | 4717.12 | kPa | Joback Calculated Property |
| Tboil | 626.16 | K | Joback Calculated Property |
| Tc | 904.60 | K | Joback Calculated Property |
| Tfus | 490.82 | K | Joback Calculated Property |
| Vc | 0.453 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.21; 378.08] | J/mol×K | [626.16; 904.60] | 
|
| Cp,gas | 303.21 | J/mol×K | 626.16 | Joback Calculated Property |
| Cp,gas | 318.98 | J/mol×K | 672.57 | Joback Calculated Property |
| Cp,gas | 333.46 | J/mol×K | 718.97 | Joback Calculated Property |
| Cp,gas | 346.63 | J/mol×K | 765.38 | Joback Calculated Property |
| Cp,gas | 358.47 | J/mol×K | 811.79 | Joback Calculated Property |
| Cp,gas | 368.97 | J/mol×K | 858.19 | Joback Calculated Property |
| Cp,gas | 378.08 | J/mol×K | 904.60 | Joback Calculated Property |
Similar Compounds
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Sources
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