- InChI
- InChI=1S/C13H18N2O/c1-4-15(14-10-11(2)3)13(16)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b14-10+
- InChI Key
- KINZAKPIMCWVLO-GXDHUFHOSA-N
- Formula
- C13H18N2O
- SMILES
- CCN(N=CC(C)C)C(=O)c1ccccc1
- Molecular Weight1
- 218.29
- 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 | 0.6273 | Relay (... Calculated Property | |
| ΔfG° | 227.17 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -17.39 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 71.56 | kJ/mol | Relay (... Calculated Property |
| IE | 8.31 | eV | Relay (... Calculated Property |
| log10WS | -3.06 | Relay (... Calculated Property | |
| logPoct/wat | 2.790 | Crippen Calculated Property | |
| McVol | 187.500 | ml/mol | McGowan Calculated Property |
| Pc | 2121.68 | kPa | Joback Calculated Property |
| Inp | 1666.00 | NIST | |
| Tboil | 569.82 | K | Relay (... Calculated Property |
| Tc | 772.82 | K | Relay (... Calculated Property |
| Tfus | 323.12 | K | Relay (... Calculated Property |
| Vc | 0.684 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isobutanal, ethylhydrazone, N-benzoyl.
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
- Joback Method
- McGowan Method
- NIST Webbook
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