- 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
-
- Chalcone, «beta»-methyl-
- «beta»-Methylchalcone
- Dypnone
- 1,3-Diphenyl-2-buten-1-one
- 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° | 92.46 | 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 | 870.71 | K | Relay (1.0) Calculated Property |
| Tfus | 368.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.670 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [469.61; 549.25] | J/mol×K | [676.75; 927.48] | 
|
| Cp,gas | 469.61 | J/mol×K | 676.75 | Joback Calculated Property |
| Cp,gas | 485.92 | J/mol×K | 718.54 | Joback Calculated Property |
| Cp,gas | 500.86 | J/mol×K | 760.33 | Joback Calculated Property |
| Cp,gas | 514.55 | J/mol×K | 802.12 | Joback Calculated Property |
| Cp,gas | 527.10 | J/mol×K | 843.91 | Joback Calculated Property |
| Cp,gas | 538.62 | J/mol×K | 885.69 | Joback Calculated Property |
| Cp,gas | 549.25 | J/mol×K | 927.48 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 479.50 ± 0.50 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to 2-Buten-1-one, 1,3-diphenyl-.
Sources
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