- InChI
- InChI=1S/C14H6F10N2O3S/c1-29-5-3-2-4-6-7(5)25-10(30-6)26(8(27)11(15,16)13(19,20)21)9(28)12(17,18)14(22,23)24/h2-4H,1H3
- InChI Key
- ROBKCRVADXHVCW-UHFFFAOYSA-N
- Formula
- C14H6F10N2O3S
- SMILES
-
COc1cccc2sc(N(C(=O)C(F)(F)C(F)
(F)F)C(=O)C(F)(F)C(F)(F)F)nc12 - Molecular Weight1
- 472.26
- Other Names
-
- 4-Methoxy-1,3-benzothiazol-2-amine, N,N-bis(pentafluoropropionyl)-
- 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.
- 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 | 0.7472 | Relay (1.0) Calculated Property | |
| ΔfG° | -1887.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -2375.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 92.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.560 | Crippen Calculated Property | |
| McVol | 232.220 | ml/mol | McGowan Calculated Property |
| Pc | 1504.02 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1919.00 | NIST | |
| Tboil | 578.86 | K | Relay (1.0) Calculated Property |
| Tc | 804.18 | K | Relay (1.0) Calculated Property |
| Tfus | 382.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.879 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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
- McGowan Method
- NIST Webbook
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