- InChI
- InChI=1S/C15H19NO/c1-13(11-14-7-4-3-5-8-14)16(2)12-15-9-6-10-17-15/h3-10,13H,11-12H2,1-2H3
- InChI Key
- DLGIIZAHQPTVCJ-UHFFFAOYSA-N
- Formula
- C15H19NO
- SMILES
- CC(Cc1ccccc1)N(C)Cc1ccco1
- Molecular Weight1
- 229.32
- CAS
- 13445-60-8
- 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 | 0.4968 | Relay (1.0) Calculated Property | |
| ΔfG° | 250.44 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 52.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.343 | Crippen Calculated Property | |
| McVol | 194.840 | ml/mol | McGowan Calculated Property |
| Pc | 2406.73 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1672.00; 1685.00] |
|
|
| Inp | 1672.00 | NIST | |
| Inp | 1678.00 | NIST | |
| Inp | 1685.00 | NIST | |
| Inp | 1672.00 | NIST | |
| I | [2260.00; 2273.00] |
|
|
| I | 2260.00 | NIST | |
| I | 2265.00 | NIST | |
| I | 2273.00 | NIST | |
| I | 2260.00 | NIST | |
| Tboil | 575.27 | K | Relay (1.0) Calculated Property |
| Tc | 785.17 | K | Relay (1.0) Calculated Property |
| Tfus | 288.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.722 | 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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