- InChI
- InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
- InChI Key
- NYRGMNMVISROGJ-UHFFFAOYSA-N
- Formula
- C12H12O2
- SMILES
- CC(=O)C(=Cc1ccccc1)C(C)=O
- Molecular Weight1
- 188.23
- Other Names
-
- 2,4-Pentanedione, 3-(phenylmethylene)-
- Benzalacetylacetone
- Benzylidene acetylacetone
- 1,1-Diacetyl-2-phenylethylene
- 2-Acetyl-1-phenyl but-1-en-3-one
- 2,4-Pentanedione, 3-benzylidene-
- 3-Benzylideneacetylacetone
- (2,2-Diacetylvinyl)benzene
- NSC 35140
- 3-(phenylmethylene)pentane-2,4-dione
- 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 | 0.4903 | Relay (1.0) Calculated Property | |
| ΔfG° | -23.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -193.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.248 | Crippen Calculated Property | |
| McVol | 155.020 | ml/mol | McGowan Calculated Property |
| Pc | 2902.98 | kPa | Joback Calculated Property |
| Tboil | 559.18 | K | Relay (1.0) Calculated Property |
| Tc | 780.90 | K | Relay (1.0) Calculated Property |
| Tfus | 331.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.549 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.79; 467.08] | 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 | -4.10800e+01 | |||
| Coefficient B | 1.02884e+00 | |||
| Coefficient C | -7.08900e-04 | |||
| Coefficient D | 1.88220e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 242.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 287.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 326.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 360.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 388.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 413.35 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 434.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 451.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 467.08 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Benzylidene-2,4-pentanedione.
Sources
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