- InChI
- InChI=1S/C22H24N2O6S/c1-3-30-22(27)24(31(28,29)17-12-10-16(2)11-13-17)15-7-6-14-23-20(25)18-8-4-5-9-19(18)21(23)26/h4-5,8-13H,3,6-7,14-15H2,1-2H3
- InChI Key
- BCVIVDXQRUOTCI-UHFFFAOYSA-N
- Formula
- C22H24N2O6S
- SMILES
-
CCOC(=O)N(CCCCN1C(=O)c2ccccc2C
1=O)S(=O)(=O)c1ccc(C)cc1 - Molecular Weight1
- 444.50
- CAS
- 15440-88-7
- 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).
- 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 | 1.0657 | Relay (1.0) Calculated Property | |
| ΔfG° | -248.05 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -841.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 122.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.219 | Crippen Calculated Property | |
| McVol | 321.090 | ml/mol | McGowan Calculated Property |
| Pc | 1126.52 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 774.49 | K | Relay (1.0) Calculated Property |
| Tc | 1069.89 | K | Relay (1.0) Calculated Property |
| Tfus | 404.80 | K | Relay (1.0) Calculated Property |
| Vc | 1.171 | 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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