- InChI
- InChI=1S/C22H35NO4/c1-8-10-19(15(2)3)27-21(25)18-12-9-11-17(23-18)20(24)26-14-16(4)13-22(5,6)7/h9,11-12,15-16,19H,8,10,13-14H2,1-7H3
- InChI Key
- BNGFULGSXWTPID-UHFFFAOYSA-N
- Formula
- C22H35NO4
- SMILES
-
CCCC(OC(=O)c1cccc(C(=O)OCC(C)C
C(C)(C)C)n1)C(C)C - Molecular Weight1
- 377.52
- 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 | 0.9178 | Relay (1.0) Calculated Property | |
| ΔfG° | -247.54 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -903.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.73 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.292 | Crippen Calculated Property | |
| McVol | 321.940 | ml/mol | McGowan Calculated Property |
| Pc | 983.01 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2396.00 | NIST | |
| Tboil | 655.95 | K | Relay (1.0) Calculated Property |
| Tc | 846.39 | K | Relay (1.0) Calculated Property |
| Tfus | 300.81 | K | Relay (1.0) Calculated Property |
| Vc | 1.175 | 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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