- InChI
- InChI=1S/C16H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-12H,1H3/b13-12+
- InChI Key
- PLELHVCQAULGBH-OUKQBFOZSA-N
- Formula
- C16H14O
- SMILES
- CC(=CC(=O)c1ccccc1)c1ccccc1
- Molecular Weight1
- 222.28
- CAS
- 495-45-4
- Other Names
-
- 1,3-Diphenyl-2-buten-1-one
- Chalcone, «beta»-methyl-
- Dypnone
- «beta»-Methylchalcone
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5083 | Relay (1.0) Calculated Property | |
| ΔfG° | 251.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 76.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.973 | Crippen Calculated Property | |
| McVol | 186.050 | ml/mol | McGowan Calculated Property |
| Pc | 2571.50 | kPa | Joback Calculated Property |
| Inp | 1985.70 | NIST | |
| Tboil | 615.70 | K | NIST |
| Tc | 872.22 | K | Relay (1.0) Calculated Property |
| Tfus | 363.24 | K | Relay (1.0) Calculated Property |
| Vc | 0.670 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 479.50 ± 0.50 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.46; 565.90] | 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 | -8.59800e+01 | |||
| Coefficient B | 1.35792e+00 | |||
| Coefficient C | -9.76400e-04 | |||
| Coefficient D | 2.70360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 217.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 284.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 341.92 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 391.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 433.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 469.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 499.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 525.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 547.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 565.90 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Buten-1-one, 1,3-diphenyl-.
Sources
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