- InChI
- InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
- InChI Key
- MIJZKZQWQXKSPA-UHFFFAOYSA-N
- Formula
- C15H13NO2
- SMILES
- O=C(CNC(=O)c1ccccc1)c1ccccc1
- Molecular Weight1
- 239.27
- 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 | 0.6400 | Relay (1.0) Calculated Property | |
| ΔfG° | 131.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -108.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.299 | Crippen Calculated Property | |
| McVol | 187.810 | ml/mol | McGowan Calculated Property |
| Pc | 2899.85 | kPa | Joback Calculated Property |
| Tboil | 628.06 | K | Relay (1.0) Calculated Property |
| Tc | 936.39 | K | Relay (1.0) Calculated Property |
| Tfus | 403.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.681 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [227.21; 571.07] | 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 | -6.50490e+01 | |||
| Coefficient B | 1.29120e+00 | |||
| Coefficient C | -8.65800e-04 | |||
| Coefficient D | 2.10720e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 227.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 292.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 349.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 399.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 441.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 477.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 507.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 533.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 553.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 571.07 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
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Sources
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