- InChI
- InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
- InChI Key
- KHPAKGUGOFYJNA-UHFFFAOYSA-N
- Formula
- C14H12O2S2
- SMILES
- CC(=O)OCCC#Cc1ccc(-c2cccs2)s1
- Molecular Weight1
- 276.37
- CAS
- 1219-28-9
- 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 | 0.5382 | Relay (1.0) Calculated Property | |
| ΔfG° | 104.39 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 37.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 103.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.81 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.781 | Crippen Calculated Property | |
| McVol | 200.740 | ml/mol | McGowan Calculated Property |
| Pc | 2510.61 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2356.40; 2359.00] |
|
|
| Inp | 2356.40 | NIST | |
| Inp | 2359.00 | NIST | |
| Inp | 2359.00 | NIST | |
| Inp | 2356.40 | NIST | |
| Tboil | 636.80 | K | Relay (1.0) Calculated Property |
| Tc | 856.24 | K | Relay (1.0) Calculated Property |
| Tfus | 333.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.707 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-(2,2'-Bithiophen-5-yl)but-3-yn-1-yl acetate.
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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