- InChI
- InChI=1S/C12H18OS/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3
- InChI Key
- QRJZCQOLJVIBDE-UHFFFAOYSA-N
- Formula
- C12H18OS
- SMILES
- CCCCCCCC(=O)c1cccs1
- Molecular Weight1
- 210.34
- CAS
- 30711-41-2
- Other Names
-
- 2-Octanoylthiophene
- 1-(2-Thienyl)-1-octanone
- 2-n-Octanoylthiophene
- Thiophene, 2-octanoyl
- 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 | 0.6116 | Relay (1.0) Calculated Property | |
| ΔfG° | 11.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -211.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 74.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.291 | Crippen Calculated Property | |
| McVol | 178.400 | ml/mol | McGowan Calculated Property |
| Pc | 2188.06 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1667.00; 1667.00] |
|
|
| Inp | 1667.00 | NIST | |
| Inp | 1667.00 | NIST | |
| I | 2313.00 | NIST | |
| Tboil | 559.29 | K | Relay (1.0) Calculated Property |
| Tc | 757.77 | K | Relay (1.0) Calculated Property |
| Tfus | 300.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.663 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1-Octanone, 1-(2-thienyl)-.
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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