- InChI
- InChI=1S/C12H14O2S/c1-3-6-10(4-2)14-12(13)9-11-7-5-8-15-11/h5,7-8,10H,4,9H2,1-2H3
- InChI Key
- IWVMKDNATWNIRU-UHFFFAOYSA-N
- Formula
- C12H14O2S
- SMILES
- CC#CC(CC)OC(=O)Cc1cccs1
- Molecular Weight1
- 222.30
- 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.
- 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 | 0.4553 | Relay (1.0) Calculated Property | |
| ΔfG° | 15.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -130.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 74.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.636 | Crippen Calculated Property | |
| McVol | 175.670 | ml/mol | McGowan Calculated Property |
| Pc | 2403.79 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1579.00; 1579.00] |
|
|
| Inp | 1579.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Tboil | 532.42 | K | Relay (1.0) Calculated Property |
| Tc | 758.41 | K | Relay (1.0) Calculated Property |
| Tfus | 296.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.600 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Thiopheneacetic acid, hex-4-yn-3-yl ester.
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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