- InChI
- InChI=1S/C19H27NO3/c1-4-7-17(23-15(3)21)18(20-12-5-6-13-20)19(22)16-10-8-14(2)9-11-16/h8-11,17-18H,4-7,12-13H2,1-3H3
- InChI Key
- YKXCOVTVNNNNMY-UHFFFAOYSA-N
- Formula
- C19H27NO3
- SMILES
-
CCCC(OC(C)=O)C(C(=O)c1ccc(C)cc
1)N1CCCC1 - Molecular Weight1
- 317.42
- 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 | 0.7184 | Relay (... Calculated Property | |
| ΔfG° | -114.55 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -538.78 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 100.69 | kJ/mol | Relay (... Calculated Property |
| IE | 7.59 | eV | Relay (... Calculated Property |
| log10WS | -2.92 | Relay (... Calculated Property | |
| logPoct/wat | 3.374 | Crippen Calculated Property | |
| McVol | 262.940 | ml/mol | McGowan Calculated Property |
| Pc | 1388.31 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2240.00; 2245.00] |
|
|
| Inp | 2240.00 | NIST | |
| Inp | 2245.00 | NIST | |
| Tboil | 630.80 | K | Relay (... Calculated Property |
| Tc | 846.66 | K | Relay (... Calculated Property |
| Tfus | 343.71 | K | Relay (... Calculated Property |
| Vc | 0.938 | 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
- McGowan Method
- NIST Webbook
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