- InChI
- InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
- InChI Key
- BQMPGKPTOHKYHS-UHFFFAOYSA-N
- Formula
- C5H4N2
- SMILES
- N#Cc1ccc[nH]1
- Molecular Weight1
- 92.10
- CAS
- 4513-94-4
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.3785 | Relay (1.0) Calculated Property | |
| ΔfG° | 268.27 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 248.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 61.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.70; 9.08] | eV |
|
| IE | 8.70 | eV | NIST |
| IE | 9.08 | eV | NIST |
| log10WS | -0.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.404 | Crippen Calculated Property | |
| McVol | 73.210 | ml/mol | McGowan Calculated Property |
| Pc | 5043.73 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 504.05 | K | Relay (1.0) Calculated Property |
| Tc | 742.43 | K | Relay (1.0) Calculated Property |
| Tfus | 327.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.274 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Pyrrole-2-carbonitrile.
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
- McGowan Method
- NIST Webbook
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