- InChI
- InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
- InChI Key
- CVBUKMMMRLOKQR-UHFFFAOYSA-N
- Formula
- C10H10O2
- SMILES
- CC(=O)CC(=O)c1ccccc1
- Molecular Weight1
- 162.19
- Other Names
-
- «alpha»-Acetylacetophenone
- Acetoacetophenone
- Acetylbenzoylmethane
- Benzoylacetone
- 1-Benzoyl-2-propanone
- 1-Phenyl-1,3-butanedione
- 2-Acetylacetophenone
- 2-Propanone, benzoyl-
- 1-Benzoylacetone
- Benzoyl-aceton
- NSC 4015
- 1-phenylbutane-1,3-dione
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 | 0.4859 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -5024.50 ± 5.40 | kJ/mol | NIST |
| ΔcH°solid | -5029.10 ± 2.50 | kJ/mol | NIST |
| ΔfG° | -112.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-284.40; -244.10] | kJ/mol |
|
| ΔfH°gas | -244.10 ± 2.90 | kJ/mol | NIST |
| ΔfH°gas | -251.30 ± 2.90 | kJ/mol | NIST |
| ΔfH°gas | -284.40 | kJ/mol | NIST |
| ΔfH°liquid | -340.00 ± 4.60 | kJ/mol | NIST |
| ΔfH°solid | -335.10 ± 2.80 | kJ/mol | NIST |
| ΔfusH° | 18.89 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [83.80; 91.01] | kJ/mol |
|
| ΔsubH° | 91.01 ± 0.63 | kJ/mol | NIST |
| ΔsubH° | 91.00 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 83.80 | kJ/mol | NIST |
| ΔvapH° | 55.60 | kJ/mol | NIST |
| IE | 9.10 | eV | NIST |
| log10WS | -1.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.848 | Crippen Calculated Property | |
| McVol | 131.140 | ml/mol | McGowan Calculated Property |
| Pc | 3376.28 | kPa | Joback Calculated Property |
| Inp | [1656.00; 1656.00] |
|
|
| Inp | 1656.00 | NIST | |
| Inp | 1656.00 | NIST | |
| Tboil | 533.15 ± 3.00 | K | NIST |
| Tc | 759.45 | K | Relay (1.0) Calculated Property |
| Tfus | [331.00; 333.15] | K |
|
| Tfus | 331.00 ± 3.00 | K | NIST |
| Tfus | 333.15 ± 1.00 | K | NIST |
| Vc | 0.471 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [293.24; 356.81] | J/mol×K | [562.82; 786.55] |
|
| Cp,gas | 293.24 | J/mol×K | 562.82 | Joback Calculated Property |
| Cp,gas | 305.85 | J/mol×K | 600.11 | Joback Calculated Property |
| Cp,gas | 317.60 | J/mol×K | 637.40 | Joback Calculated Property |
| Cp,gas | 328.54 | J/mol×K | 674.69 | Joback Calculated Property |
| Cp,gas | 338.69 | J/mol×K | 711.97 | Joback Calculated Property |
| Cp,gas | 348.11 | J/mol×K | 749.26 | Joback Calculated Property |
| Cp,gas | 356.81 | J/mol×K | 786.55 | Joback Calculated Property |
| η | [0.0002829; 0.0026820] | Pa×s | [328.74; 562.82] |
|
| η | 0.0026820 | Pa×s | 328.74 | Joback Calculated Property |
| η | 0.0015111 | Pa×s | 367.75 | Joback Calculated Property |
| η | 0.0009504 | Pa×s | 406.77 | Joback Calculated Property |
| η | 0.0006483 | Pa×s | 445.78 | Joback Calculated Property |
| η | 0.0004704 | Pa×s | 484.79 | Joback Calculated Property |
| η | 0.0003579 | Pa×s | 523.81 | Joback Calculated Property |
| η | 0.0002829 | Pa×s | 562.82 | Joback Calculated Property |
| ΔsubH | [83.70; 83.76] | kJ/mol | [289.00; 331.30] |
|
| ΔsubH | 83.70 | kJ/mol | 289.00 | NIST |
| ΔsubH | 83.76 ± 0.42 | kJ/mol | 331.30 | NIST |
Similar Compounds
Find more compounds similar to 1,3-Butanedione, 1-phenyl-.
Sources
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