- 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-Formylthiophene
- Thiophene-3-aldehyde
- Thiophene-3-carboxaldehyde
- 3-Thiophenaldehyde
- 3-Thienophenecarboxyaldehyde
- 3-Carboxaldehyde-thiophene
- 3-Thiophene carboxyaldehyde
- Thiophen-3-carboxaldehyde
- thiophene-3-carbaldehyde
- 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).
- 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).
- 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).
- 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 | 0.3396 | Relay (1.0) Calculated Property | |
| ΔfG° | -7.90 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -27.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 52.60 ± 1.20 | kJ/mol | NIST |
| IE | 9.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.561 | Crippen Calculated Property | |
| McVol | 79.770 | ml/mol | McGowan Calculated Property |
| Pc | 5480.13 | kPa | Relay (1.0-beta) 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 | 1666.00 | NIST | |
| I | 1684.00 | NIST | |
| I | 1678.00 | NIST | |
| I | 1653.00 | NIST | |
| Tboil | 459.69 | K | Relay (1.0) Calculated Property |
| Tc | 734.65 | K | Relay (1.0) Calculated Property |
| Tfus | 277.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.272 | m3/kmol | Relay (1.0) Calculated Property |
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
- McGowan Method
- NIST Webbook
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.