- InChI
- InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
- InChI Key
- GWZCLMWEJWPFFA-UHFFFAOYSA-N
- Formula
- C6H5NS
- SMILES
- N#CCc1ccsc1
- Molecular Weight1
- 123.18
- CAS
- 13781-53-8
- Other Names
-
- 3-thienylacetonitrile
- Thiophene-3-acetonitrile
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.4193 | Relay (1.0) Calculated Property | |
| ΔfG° | 218.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 247.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 61.10 ± 1.30 | kJ/mol | NIST |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.814 | Crippen Calculated Property | |
| McVol | 93.670 | ml/mol | McGowan Calculated Property |
| Pc | 3891.70 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 498.17 | K | Relay (1.0) Calculated Property |
| Tc | 745.42 | K | Relay (1.0) Calculated Property |
| Tfus | 257.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.326 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 61.10 | kJ/mol | 298.15 | Thermochemistry of substituted thiophenecarbonitrile derivatives |
Similar Compounds
Find more compounds similar to 3-Thiopheneacetonitrile.
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
- Thermochemistry of substituted thiophenecarbonitrile derivatives
- McGowan Method
- NIST Webbook
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