- InChI
- InChI=1S/C10H8N2S/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6+
- InChI Key
- DFVRLZLNOKWNEH-RMKNXTFCSA-N
- Formula
- C10H8N2S
- SMILES
- N#CC(=Cc1ccccc1)C(=N)S
- Molecular Weight1
- 188.25
- CAS
- 68029-52-7
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.5605 | Relay (1.0) Calculated Property | |
| ΔfG° | 583.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 351.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 73.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.501 | Crippen Calculated Property | |
| McVol | 147.110 | ml/mol | McGowan Calculated Property |
| Pc | 4115.66 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 601.33 | K | Relay (1.0) Calculated Property |
| Tc | 871.25 | K | Relay (1.0) Calculated Property |
| Tfus | 412.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.473 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [45.79; 343.63] | J/mol×K | [100.12; 708.20] | 
|
| Cp,gas | 45.79 | J/mol×K | 100.12 | Joback Calculated Property |
| Cp,gas | 45.79 | J/mol×K | 100.12 | Joback Calculated Property |
| Cp,gas | 45.79 | J/mol×K | 100.12 | Joback Calculated Property |
| Cp,gas | 45.79 | J/mol×K | 100.12 | Joback Calculated Property |
| Cp,gas | 45.79 | J/mol×K | 100.12 | Joback Calculated Property |
| Cp,gas | 45.79 | J/mol×K | 100.12 | Joback Calculated Property |
| Cp,gas | 343.63 | J/mol×K | 708.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propenethioamide, 2-cyano-3-phenyl-, (E)-.
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
- Joback Method
- McGowan Method
- NIST Webbook
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