- InChI
- InChI=1S/C14H25NO/c1-4-14(16)10-11(3)15(5-2)13-9-7-6-8-12(13)14/h4,11-13,16H,1,5-10H2,2-3H3/t11-,12+,13+,14-/m1/s1
- InChI Key
- LKEYOSUGLGHCCU-ZOBORPQBSA-N
- Formula
- C14H25NO
- SMILES
- C=CC1(O)CC(C)N(CC)C2CCCCC21
- Molecular Weight1
- 223.35
- CAS
- 38463-58-0
- 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).
- 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 | 0.5274 | Relay (1.0) Calculated Property | |
| ΔfG° | 87.41 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -249.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 74.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.30 ± 0.02 | eV | NIST |
| log10WS | -1.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.576 | Crippen Calculated Property | |
| McVol | 197.950 | ml/mol | McGowan Calculated Property |
| Pc | 1980.47 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 558.44 | K | Relay (1.0) Calculated Property |
| Tc | 802.26 | K | Relay (1.0) Calculated Property |
| Tfus | 349.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.678 | 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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