- InChI
- InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
- InChI Key
- VAUMDUIUEPIGHM-UHFFFAOYSA-N
- Formula
- C6H6OS
- SMILES
- Cc1ccc(C=O)s1
- Molecular Weight1
- 126.18
- CAS
- 13679-70-4
- Other Names
-
- 2-Formyl-5-methylthiophene
- 2-Thiophenecarboxaldehyde, 5-methyl-
- 5-Methyl-2-carboxaldehyde-thiophene
- 5-Methyl-2-formylthiophene
- 5-Methyl-2-thiophencarboxaldehyde
- 5-Methylthiophene-2-aldehyde
- 5-Methylthiophene-2-carboxaldehyde
- 5-methyl-2-thiophenecarbaldehyde
- 5-methylthiophene-2-carbaldehyde
- Thiophen-2-carboxaldehyde, 5-methyl
- Thiophene, 2-Methyl, 5-formyl
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔvapH° | 57.70 ± 1.30 | kJ/mol | NIST |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.869 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Pc | 4855.09 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1060.00; 1141.00] |
|
|
| Inp | 1088.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Inp | 1135.00 | NIST | |
| Inp | 1077.00 | NIST | |
| Inp | 1078.00 | NIST | |
| Inp | 1110.00 | NIST | |
| Inp | 1112.00 | NIST | |
| Inp | 1116.00 | NIST | |
| Inp | 1141.00 | NIST | |
| Inp | 1111.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1124.00 | NIST | |
| Inp | 1124.00 | NIST | |
| Inp | 1118.00 | NIST | |
| Inp | 1082.00 | NIST | |
| Inp | 1082.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Inp | Outlier 1060.00 | NIST | |
| Inp | 1089.00 | NIST | |
| Inp | 1117.00 | NIST | |
| Inp | 1109.00 | NIST | |
| Inp | 1125.00 | NIST | |
| Inp | 1125.00 | NIST | |
| Inp | 1095.00 | NIST | |
| Inp | 1129.00 | NIST | |
| Inp | 1062.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1077.00 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1086.00 | NIST | |
| Inp | 1135.00 | NIST | |
| Inp | 1116.00 | NIST | |
| Inp | 1124.00 | NIST | |
| Inp | 1087.00 | NIST | |
| I | [1735.00; 1797.00] |
|
|
| I | 1735.00 | NIST | |
| I | 1767.00 | NIST | |
| I | 1765.00 | NIST | |
| I | 1782.00 | NIST | |
| I | 1767.00 | NIST | |
| I | 1785.00 | NIST | |
| I | 1797.00 | NIST | |
| I | 1739.00 | NIST | |
| I | 1780.00 | NIST | |
| I | 1781.00 | NIST | |
| I | 1783.00 | NIST | |
| I | 1744.00 | NIST | |
| I | 1744.00 | NIST | |
| I | 1755.00 | NIST | |
| I | 1759.00 | NIST | |
| I | 1767.00 | NIST | |
| I | 1797.00 | NIST | |
| Tboil | 481.13 | K | Relay (1.0) Calculated Property |
| Tc | 718.98 | K | Relay (1.0) Calculated Property |
| Tfus | 281.36 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | 56.20 | kJ/mol | 298.15 | Energetics of thiophenecarboxaldehydes and some of its alkyl derivatives |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 387.20 | K | 3.30 | NIST |
Similar Compounds
Find more compounds similar to 5-Methyl-2-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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that the value is more than 2 standard deviations away from the
property mean.
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