- InChI
- InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H
- InChI Key
- VSGXHZUTTFLSBC-UHFFFAOYSA-N
- Formula
- C4H4S2
- SMILES
- Sc1ccsc1
- Molecular Weight1
- 116.20
- CAS
- 7774-73-4
- Other Names
-
- 2-Thienyl mercaptan
- 3-Thienyl hydrosulfide
- 3-Thienyl mercaptan
- Thiophen-3-thiol
- Thiophene-3-thiol
- 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).
- 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 | 0.2564 | Relay (1.0) Calculated Property | |
| ΔfG° | 95.93 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 138.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 52.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.037 | Crippen Calculated Property | |
| McVol | 80.460 | ml/mol | McGowan Calculated Property |
| Pc | 5337.36 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [940.00; 988.00] |
|
|
| Inp | 965.00 | NIST | |
| Inp | 970.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 985.00 | NIST | |
| Inp | 988.00 | NIST | |
| Inp | 988.00 | NIST | |
| Inp | 972.00 | NIST | |
| Inp | 954.00 | NIST | |
| Inp | 965.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 980.00 | NIST | |
| Inp | 964.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 954.00 | NIST | |
| I | [1547.00; 1581.00] |
|
|
| I | 1555.00 | NIST | |
| I | 1581.00 | NIST | |
| I | 1547.00 | NIST | |
| I | 1547.00 | NIST | |
| Tboil | 459.76 | K | Relay (1.0) Calculated Property |
| Tc | 720.67 | K | Relay (1.0) Calculated Property |
| Tfus | 276.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.258 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Thiophenethiol.
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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