- InChI
- InChI=1S/C14H17NO/c1-12(10-13-6-3-2-4-7-13)15-11-14-8-5-9-16-14/h2-9,12,15H,10-11H2,1H3
- InChI Key
- XWWSVBIGONHVQI-UHFFFAOYSA-N
- Formula
- C14H17NO
- SMILES
- CC(Cc1ccccc1)NCc1ccco1
- Molecular Weight1
- 215.29
- CAS
- 23656-74-8
- 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.
- I : 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 | 0.5078 | Relay (1.0) Calculated Property | |
| ΔfG° | 216.88 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 30.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 81.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.000 | Crippen Calculated Property | |
| McVol | 180.750 | ml/mol | McGowan Calculated Property |
| Pc | 2561.11 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1617.00; 1630.00] |
|
|
| Inp | 1617.00 | NIST | |
| Inp | 1623.00 | NIST | |
| Inp | 1630.00 | NIST | |
| I | [2271.00; 2281.00] |
|
|
| I | 2271.00 | NIST | |
| I | 2278.00 | NIST | |
| I | 2281.00 | NIST | |
| I | 2271.00 | NIST | |
| Tboil | 571.23 | K | Relay (1.0) Calculated Property |
| Tc | 786.68 | K | Relay (1.0) Calculated Property |
| Tfus | 316.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.672 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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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