- InChI
- InChI=1S/C27H49NO4/c1-5-6-7-8-9-10-11-14-19-31-25(29)27(17-12-13-18-27)28-26(30)32-24-20-22(4)15-16-23(24)21(2)3/h21-24H,5-20H2,1-4H3,(H,28,30)
- InChI Key
- GNJKKYVXOLBUPV-UHFFFAOYSA-N
- Formula
- C27H49NO4
- SMILES
-
CCCCCCCCCCOC(=O)C1(N=C(O)OC2CC
(C)CCC2C(C)C)CCCC1 - Molecular Weight1
- 451.68
- 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 | 1.1641 | Relay (... Calculated Property | |
| ΔfG° | -184.39 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1137.38 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 138.95 | kJ/mol | Relay (... Calculated Property |
| IE | 8.83 | eV | Relay (... Calculated Property |
| log10WS | -6.76 | Relay (... Calculated Property | |
| logPoct/wat | 7.375 | Crippen Calculated Property | |
| McVol | 394.430 | ml/mol | McGowan Calculated Property |
| Pc | 856.47 | kPa | Joback Calculated Property |
| Inp | [2924.00; 2924.00] |
|
|
| Inp | 2924.00 | NIST | |
| Inp | 2924.00 | NIST | |
| Tboil | 686.76 | K | Relay (... Calculated Property |
| Tc | 928.37 | K | Relay (... Calculated Property |
| Tfus | 352.29 | K | Relay (... Calculated Property |
| Vc | 1.423 | m3/kmol | Relay (... 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
- Joback Method
- McGowan Method
- NIST Webbook
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