- InChI
- InChI=1S/C14H16F5NOS/c1-3-4-8(22-2)5-6-20-21-7-9-10(15)12(17)14(19)13(18)11(9)16/h6,8H,3-5,7H2,1-2H3
- InChI Key
- VVWJYXZORWPCEK-UHFFFAOYSA-N
- Formula
- C14H16F5NOS
- SMILES
-
CCCC(CC=NOCc1c(F)c(F)c(F)c(F)c
1F)SC - Molecular Weight1
- 341.34
- 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 | 0.7111 | Relay (1.0) Calculated Property | |
| ΔfG° | -608.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -776.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 77.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.806 | Crippen Calculated Property | |
| McVol | 221.110 | ml/mol | McGowan Calculated Property |
| Pc | 1447.94 | kPa | Joback Calculated Property |
| Inp | [1779.00; 1779.00] |
|
|
| Inp | 1779.00 | NIST | |
| Inp | 1779.00 | NIST | |
| I | [2250.00; 2250.00] |
|
|
| I | 2250.00 | NIST | |
| I | 2250.00 | NIST | |
| Tboil | 558.93 | K | Relay (1.0) Calculated Property |
| Tc | 749.63 | K | Relay (1.0) Calculated Property |
| Tfus | 301.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.775 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Hexanal, 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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