- InChI
- InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
- InChI Key
- DMCPFOBLJMLSNX-UHFFFAOYSA-N
- Formula
- C10H8N2
- SMILES
- N#CCc1c[nH]c2ccccc12
- Molecular Weight1
- 156.19
- Other Names
-
- Indole-3-acetonitrile
- Indoleacetonitrile
- Indolylacetonitrile
- 3-Indolylacetonitrile
- Indolyl-3-acetonitrile
- 3-Indoleacetonitrile
- «beta»-Indoleacetonitrile
- Acetonitrile, 3-indolyl-
- USAF CB-29
- 3-(Cyanomethyl)indole
- 3-Indolacetonitrile
- 3-Cyanomethyl-1H-indole
- NSC 523272
- indol-3-ylacetonitrile
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.752 | Crippen Calculated Property | |
| McVol | 124.200 | ml/mol | McGowan Calculated Property |
| Inp | [1740.00; 1814.80] |
|
|
| Inp | 1814.80 | NIST | |
| Inp | 1740.00 | NIST | |
| Tboil | 607.95 | K | Relay (1.0) Calculated Property |
| Tfus | 392.07 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 431.70 | K | 0.03 | NIST |
Similar Compounds
Find more compounds similar to 1H-Indole-3-acetonitrile.
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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