- InChI
- InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
- InChI Key
- OIPHWUPMXHQWLR-UHFFFAOYSA-N
- Formula
- C7H6N2
- SMILES
- N#CCc1cccnc1
- Molecular Weight1
- 118.14
- CAS
- 6443-85-2
- Other Names
-
- 3-Cyanomethylpyridine
- 3-Pyridylacetonitrile
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4519 | Relay (1.0) Calculated Property | |
| ΔfG° | 265.10 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 272.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 66.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.148 | Crippen Calculated Property | |
| McVol | 97.090 | ml/mol | McGowan Calculated Property |
| Pc | 3964.13 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 510.95 | K | Relay (1.0) Calculated Property |
| Tc | 768.99 | K | Relay (1.0) Calculated Property |
| Tfus | 280.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.350 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 378.20 | K | 0.10 | NIST |
Similar Compounds
Find more compounds similar to 3-Pyridineacetonitrile.
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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