- InChI
- InChI=1S/C15H21NO2/c1-3-18-14-8-6-13(7-9-14)15(17)12(2)16-10-4-5-11-16/h6-9,12H,3-5,10-11H2,1-2H3
- InChI Key
- DJKDTLFRWPMBBA-UHFFFAOYSA-N
- Formula
- C15H21NO2
- SMILES
- CCOc1ccc(C(=O)C(C)N2CCCC2)cc1
- Molecular Weight1
- 247.33
- Other Names
-
- Pyrrolidine, 1-(1-(4-ethoxybenzoyl)ethyl)
- 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 | 0.6264 | Relay (1.0) Calculated Property | |
| ΔfG° | 7.55 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -294.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 83.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.752 | Crippen Calculated Property | |
| McVol | 205.010 | ml/mol | McGowan Calculated Property |
| Pc | 1758.87 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1955.00; 1955.00] |
|
|
| Inp | 1955.00 | NIST | |
| Inp | 1955.00 | NIST | |
| Inp | 1955.00 | NIST | |
| Tboil | 607.54 | K | Relay (1.0) Calculated Property |
| Tc | 817.63 | K | Relay (1.0) Calculated Property |
| Tfus | 378.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.740 | 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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