- 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
- 156.18
- CAS
- 771-51-7
- 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
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.5348 | Relay (1.0) Calculated Property | |
| ΔfG° | 323.44 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 288.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 85.93 | kJ/mol | Relay (1.0) Calculated Property |
| 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 |
| Pc | 3681.76 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1740.00; 1814.80] |
|
|
| Inp | 1814.80 | NIST | |
| Inp | 1740.00 | NIST | |
| Tboil | 607.95 | K | Relay (1.0) Calculated Property |
| Tc | 895.76 | K | Relay (1.0) Calculated Property |
| Tfus | 394.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.456 | m3/kmol | Relay (1.0) Calculated Property |
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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