- InChI
- InChI=1S/C11H10F5NOS/c1-4(5(2)19)17-18-3-6-7(12)9(14)11(16)10(15)8(6)13/h5,19H,3H2,1-2H3
- InChI Key
- HQSITFOAMQIFJY-UHFFFAOYSA-N
- Formula
- C11H10F5NOS
- SMILES
-
CC(=NOCc1c(F)c(F)c(F)c(F)c1F)C
(C)S - 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 | 0.6456 | Relay (1.0) Calculated Property | |
| ΔfG° | -662.91 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -758.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 72.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.593 | Crippen Calculated Property | |
| McVol | 178.840 | ml/mol | McGowan Calculated Property |
| Pc | 1910.24 | kPa | Joback Calculated Property |
| Inp | 1466.00 | NIST | |
| I | [1909.00; 1909.00] |
|
|
| I | 1909.00 | NIST | |
| I | 1909.00 | NIST | |
| Tboil | 518.77 | K | Relay (1.0) Calculated Property |
| Tc | 722.05 | K | Relay (1.0) Calculated Property |
| Tfus | 309.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.641 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-2-butanone, 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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