- InChI
- InChI=1S/C13H14F5NOS/c1-4-13(3,21)6(2)19-20-5-7-8(14)10(16)12(18)11(17)9(7)15/h21H,4-5H2,1-3H3
- InChI Key
- NGVBKSFWBDKEDD-UHFFFAOYSA-N
- Formula
- C13H14F5NOS
- SMILES
-
CCC(C)(S)C(C)=NOCc1c(F)c(F)c(F
)c(F)c1F - Molecular Weight1
- 327.31
- 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 | 0.6728 | Relay (1.0) Calculated Property | |
| ΔfG° | -648.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -785.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 73.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.73 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.47 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.373 | Crippen Calculated Property | |
| McVol | 207.020 | ml/mol | McGowan Calculated Property |
| Pc | 1640.43 | kPa | Joback Calculated Property |
| Inp | 1686.00 | NIST | |
| I | [1995.00; 1995.00] |
|
|
| I | 1995.00 | NIST | |
| I | 1995.00 | NIST | |
| Tboil | 533.47 | K | Relay (1.0) Calculated Property |
| Tc | 741.87 | K | Relay (1.0) Calculated Property |
| Tfus | 316.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.733 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![2-Octanone oxime, o-[(pentafluorophenyl)methyl]-.](data:image/png;base64,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)
Find more compounds similar to 3-Mercapto-3-methyl-2-pentanone, 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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