- InChI
- InChI=1S/C12H12F5NOS/c1-6(20-2)3-4-18-19-5-7-8(13)10(15)12(17)11(16)9(7)14/h4,6H,3,5H2,1-2H3
- InChI Key
- ZLJBOOAEGUCAMJ-UHFFFAOYSA-N
- Formula
- C12H12F5NOS
- SMILES
-
CSC(C)CC=NOCc1c(F)c(F)c(F)c(F)
c1F - Molecular Weight1
- 313.29
- 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 | 0.6522 | Relay (1.0) Calculated Property | |
| ΔfG° | -622.17 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -750.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 72.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.026 | Crippen Calculated Property | |
| McVol | 192.930 | ml/mol | McGowan Calculated Property |
| Pc | 1685.18 | kPa | Joback Calculated Property |
| Inp | [1619.00; 1619.00] |
|
|
| Inp | 1619.00 | NIST | |
| Inp | 1619.00 | NIST | |
| I | 2139.00 | NIST | |
| Tboil | 531.91 | K | Relay (1.0) Calculated Property |
| Tc | 733.51 | K | Relay (1.0) Calculated Property |
| Tfus | 321.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.680 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Butanal, 3-methylthio, PFBO # 1.
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
- Joback Method
- McGowan Method
- NIST Webbook
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