- InChI
- InChI=1S/C11H13NO/c1-10(13)7-8-12-9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3/b8-7+
- InChI Key
- CQWWYPKMJPSBJK-BQYQJAHWSA-N
- Formula
- C11H13NO
- SMILES
- CC(=O)C=CNCc1ccccc1
- Molecular Weight1
- 175.23
- CAS
- 53133-41-8
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.4906 | Relay (... Calculated Property | |
| ΔfG° | 194.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -47.34 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 25.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.82 | kJ/mol | Relay (... Calculated Property |
| IE | 8.11 | eV | Relay (... Calculated Property |
| log10WS | -1.77 | Relay (... Calculated Property | |
| logPoct/wat | 1.879 | Crippen Calculated Property | |
| McVol | 149.340 | ml/mol | McGowan Calculated Property |
| Pc | 3035.62 | kPa | Joback Calculated Property |
| Tboil | 569.28 | K | Relay (... Calculated Property |
| Tc | 779.24 | K | Relay (... Calculated Property |
| Tfus | 357.18 | K | Relay (... Calculated Property |
| Vc | 0.522 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [351.25; 422.08] | J/mol×K | [585.96; 806.81] | 
|
| Cp,gas | 351.25 | J/mol×K | 585.96 | Joback Calculated Property |
| Cp,gas | 365.28 | J/mol×K | 622.77 | Joback Calculated Property |
| Cp,gas | 378.34 | J/mol×K | 659.58 | Joback Calculated Property |
| Cp,gas | 390.50 | J/mol×K | 696.39 | Joback Calculated Property |
| Cp,gas | 401.80 | J/mol×K | 733.19 | Joback Calculated Property |
| Cp,gas | 412.31 | J/mol×K | 770.00 | Joback Calculated Property |
| Cp,gas | 422.08 | J/mol×K | 806.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Buten-3-one, 1-(benzylamino)-.
Sources
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