- InChI
- InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
- InChI Key
- BVQVLAIMHVDZEL-UHFFFAOYSA-N
- Formula
- C9H8O2
- SMILES
- CC(=O)C(=O)c1ccccc1
- Molecular Weight1
- 148.16
- CAS
- 579-07-7
- Other Names
-
- Acetylbenzoyl
- Benzoyl methyl ketone
- Benzoylacetyl
- Methylphenylglyoxal
- Phenylmethyldiketone
- Pyruvophenone
- 1-Phenyl-1,2-propanedione
- 3-Phenyl-2,3-propanedione
- Methyl phenyl diketone
- 1-Phenyl-1,2-propandione
- 1-phenylpropane-1,2-dione
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
- I : 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 | 0.4609 | Relay (1.0) Calculated Property | |
| ΔfG° | -120.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -193.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.458 | Crippen Calculated Property | |
| McVol | 117.050 | ml/mol | McGowan Calculated Property |
| Pc | 3786.98 | kPa | Joback Calculated Property |
| Inp | [1166.10; 1186.00] |
|
|
| Inp | 1186.00 | NIST | |
| Inp | 1166.10 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1166.10 | NIST | |
| Inp | 1175.00 | NIST | |
| I | [1817.00; 1818.00] |
|
|
| I | 1818.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1817.00 | NIST | |
| I | 1818.00 | NIST | |
| Tboil | 502.23 | K | Relay (1.0) Calculated Property |
| Tc | 741.24 | K | Relay (1.0) Calculated Property |
| Tfus | 313.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.436 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 377.20 | K | 1.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.00; 343.16] | 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 | -2.44800e+01 | |||
| Coefficient B | 7.23920e-01 | |||
| Coefficient C | -4.59600e-04 | |||
| Coefficient D | 1.03320e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 178.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 211.79 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 265.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 287.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 305.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 320.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 332.87 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 343.16 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026925; 0.0003071] | Pa×s | [317.47; 537.51] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.12207e+01 | |||
| Coefficient B | 1.68368e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 317.47 | |||
| Temperature range, max. | 537.51 | |||
| η | 0.0026925 | Pa×s | 317.47 | Calculated Property |
| η | 0.0018428 | Pa×s | 341.92 | Calculated Property |
| η | 0.0013267 | Pa×s | 366.37 | Calculated Property |
| η | 0.0009952 | Pa×s | 390.82 | Calculated Property |
| η | 0.0007722 | Pa×s | 415.26 | Calculated Property |
| η | 0.0006164 | Pa×s | 439.71 | Calculated Property |
| η | 0.0005038 | Pa×s | 464.16 | Calculated Property |
| η | 0.0004202 | Pa×s | 488.61 | Calculated Property |
| η | 0.0003565 | Pa×s | 513.06 | Calculated Property |
| η | 0.0003071 | Pa×s | 537.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Propanedione, 1-phenyl-.
Sources
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