- InChI
- InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
- InChI Key
- RBIGKSZIQCTIJF-UHFFFAOYSA-N
- Formula
- C5H4OS
- SMILES
- O=Cc1ccsc1
- Molecular Weight1
- 112.15
- CAS
- 498-62-4
- Other Names
-
- 3-Carboxaldehyde-thiophene
- 3-Thienophenecarboxyaldehyde
- 3-Thiophenaldehyde
- 3-Thiophene carboxyaldehyde
- 3-formylthiophene
- 3-thienylcarboxaldehyde
- 3-thiophenealdehyde
- 3-thiophenecarbaldehyde
- Thiophen-3-carboxaldehyde
- Thiophene-3-aldehyde
- Thiophene-3-carboxaldehyde
- thiophene-3-carbaldehyde
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| ΔvapH° | 52.60 ± 1.20 | kJ/mol | NIST |
| IE | 9.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.561 | Crippen Calculated Property | |
| McVol | 79.770 | ml/mol | McGowan Calculated Property |
| Inp | [950.00; 1018.00] |
|
|
| Inp | 960.00 | NIST | |
| Inp | 956.00 | NIST | |
| Inp | 960.00 | NIST | |
| Inp | 952.00 | NIST | |
| Inp | 952.00 | NIST | |
| Inp | 1003.00 | NIST | |
| Inp | 950.00 | NIST | |
| Inp | 960.00 | NIST | |
| Inp | 953.00 | NIST | |
| Inp | 968.00 | NIST | |
| Inp | 968.00 | NIST | |
| Inp | 1003.00 | NIST | |
| Inp | Outlier 1018.00 | NIST | |
| Inp | 974.00 | NIST | |
| Inp | 972.00 | NIST | |
| Inp | 981.00 | NIST | |
| Inp | 970.00 | NIST | |
| Inp | 957.00 | NIST | |
| Inp | 974.00 | NIST | |
| Inp | 957.00 | NIST | |
| Inp | 1003.00 | NIST | |
| I | [1653.00; 1693.00] |
|
|
| I | 1653.00 | NIST | |
| I | 1666.00 | NIST | |
| I | 1687.00 | NIST | |
| I | 1687.00 | NIST | |
| I | 1693.00 | NIST | |
| I | 1693.00 | NIST | |
| I | 1684.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1678.00 | NIST | |
| I | 1685.00 | NIST | |
| I | 1687.00 | NIST | |
| I | 1653.00 | NIST | |
| I | 1666.00 | NIST | |
| I | 1684.00 | NIST | |
| I | 1678.00 | NIST | |
| Tboil | 459.69 | K | Relay (1.0) Calculated Property |
| Tfus | 277.36 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 52.60 | kJ/mol | 298.15 | Energetics of thiophenecarboxaldehydes and some of its alkyl derivatives |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 359.90 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to 3-Thiophenecarboxaldehyde.
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
- Energetics of thiophenecarboxaldehydes and some of its alkyl derivatives
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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property mean.
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