- InChI
- InChI=1S/C26H43NO5/c1-5-6-7-8-9-10-11-12-13-14-19-31-25(28)23-16-15-17-24(27-23)26(29)32-22(3)21(2)18-20-30-4/h15-17,21-22H,5-14,18-20H2,1-4H3
- InChI Key
- BJEMRZZNODXGKM-UHFFFAOYSA-N
- Formula
- C26H43NO5
- SMILES
-
CCCCCCCCCCCCOC(=O)c1cccc(C(=O)
OC(C)C(C)CCOC)n1 - Molecular Weight1
- 449.62
- 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 | 1.2111 | Relay (1.0) Calculated Property | |
| ΔfG° | -273.50 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1065.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 117.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.377 | Crippen Calculated Property | |
| McVol | 384.170 | ml/mol | McGowan Calculated Property |
| Pc | 787.04 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3068.00 | NIST | |
| Tboil | 699.23 | K | Relay (1.0) Calculated Property |
| Tc | 895.83 | K | Relay (1.0) Calculated Property |
| Tfus | 300.09 | K | Relay (1.0) Calculated Property |
| Vc | 1.422 | 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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