- InChI
- InChI=1S/C11H10F5NOS/c1-19-3-2-17-5-18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,2-4H2,1H3
- InChI Key
- PFCXJELCINRJIV-UHFFFAOYSA-N
- Formula
- C11H10F5NOS
- SMILES
- CSCCN=COCc1c(F)c(F)c(F)c(F)c1F
- Molecular Weight1
- 299.26
- 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 | 0.6316 | Relay (1.0) Calculated Property | |
| ΔfG° | -671.61 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -847.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 73.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.290 | Crippen Calculated Property | |
| McVol | 178.840 | ml/mol | McGowan Calculated Property |
| Pc | 1813.86 | kPa | Joback Calculated Property |
| Inp | [1587.00; 1587.00] |
|
|
| Inp | 1587.00 | NIST | |
| Inp | 1587.00 | NIST | |
| I | 2147.00 | NIST | |
| Tboil | 541.67 | K | Relay (1.0) Calculated Property |
| Tc | 726.32 | K | Relay (1.0) Calculated Property |
| Tfus | 298.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.628 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Propanal, 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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