- InChI
- InChI=1S/C10H7BrN2S/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-5+
- InChI Key
- JOJTVFIVYQYWGX-VMPITWQZSA-N
- Formula
- C10H7BrN2S
- SMILES
- N#CC(=Cc1ccc(Br)cc1)C(N)=S
- Molecular Weight1
- 267.14
- CAS
- 68029-54-9
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 538.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 454.26 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.11 | kJ/mol | Joback Calculated Property |
| log10WS | -4.45 | Crippen Calculated Property | |
| logPoct/wat | 2.642 | Crippen Calculated Property | |
| McVol | 164.610 | ml/mol | McGowan Calculated Property |
| Pc | 3848.31 | kPa | Joback Calculated Property |
| Tboil | 774.71 | K | Joback Calculated Property |
| Tc | 1053.77 | K | Joback Calculated Property |
| Tfus | 464.68 | K | Joback Calculated Property |
| Vc | 0.622 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [363.05; 407.74] | J/mol×K | [774.71; 1053.77] | 
|
| Cp,gas | 363.05 | J/mol×K | 774.71 | Joback Calculated Property |
| Cp,gas | 371.18 | J/mol×K | 821.22 | Joback Calculated Property |
| Cp,gas | 378.79 | J/mol×K | 867.73 | Joback Calculated Property |
| Cp,gas | 386.08 | J/mol×K | 914.24 | Joback Calculated Property |
| Cp,gas | 393.21 | J/mol×K | 960.75 | Joback Calculated Property |
| Cp,gas | 400.37 | J/mol×K | 1007.26 | Joback Calculated Property |
| Cp,gas | 407.74 | J/mol×K | 1053.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propenethioamide, 3-(4-bromophenyl)-2-cyano-, (E)-.
Sources
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