- InChI
- InChI=1S/C10H11NO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7H,11H2,1H3/b8-7+
- InChI Key
- GHPWHAXKMNDINZ-BQYQJAHWSA-N
- Formula
- C10H11NO
- SMILES
- CC(N)=CC(=O)c1ccccc1
- Molecular Weight1
- 161.20
- CAS
- 1128-85-4
- Other Names
-
- Crotonophenone, 3-amino-
- 3-Amino-1-phenyl-but-2-enone
- 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).
- ΔsubH° : Enthalpy of sublimation 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 | 0.5342 | Relay (1.0) Calculated Property | |
| ΔfG° | 154.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -73.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.39 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 109.40 ± 2.10 | kJ/mol | NIST |
| ΔvapH° | 75.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.732 | Crippen Calculated Property | |
| McVol | 135.250 | ml/mol | McGowan Calculated Property |
| Pc | 3585.64 | kPa | Joback Calculated Property |
| Tboil | 564.81 | K | Relay (1.0) Calculated Property |
| Tc | 781.73 | K | Relay (1.0) Calculated Property |
| Tfus | 380.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.477 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [167.81; 410.85] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -4.01300e+01 | |||
| Coefficient B | 9.28720e-01 | |||
| Coefficient C | -6.62200e-04 | |||
| Coefficient D | 1.84460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 213.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 253.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 287.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 317.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 342.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 363.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 381.75 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 397.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 410.85 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Buten-1-one, 3-amino-1-phenyl-.
Sources
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