- InChI
- InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
- InChI Key
- BWHOZHOGCMHOBV-BQYQJAHWSA-N
- Formula
- C10H10O
- SMILES
- CC(=O)C=Cc1ccccc1
- Molecular Weight1
- 146.19
- CAS
- 1896-62-4
- Other Names
-
- trans-Benzalacetone
- trans-Benzylidenacetone
- trans-Benzylideneacetone
- Methyl trans-styryl ketone
- trans-4-Phenyl-3-butene-2-one
- TPBO
- trans-4-Phenyl-3-buten-2-one
- (3E)-4-Phenyl-3-buten-2-one
- (E)-1-Buten-3-one, 1-phenyl
- (E)-4-Phenylbut-3-en-2-one
- trans-4-phenylbut-3-en-2-one
- 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).
- 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 | 0.3926 | Relay (1.0) Calculated Property | |
| ΔfG° | 97.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -37.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.289 | Crippen Calculated Property | |
| McVol | 125.270 | ml/mol | McGowan Calculated Property |
| Pc | 3333.53 | kPa | Joback Calculated Property |
| Inp | [1323.00; 1330.00] |
|
|
| Inp | 1330.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Inp | 1323.00 | NIST | |
| I | 2032.00 | NIST | |
| Tboil | 535.20 | K | NIST |
| Tc | 729.13 | K | Relay (1.0) Calculated Property |
| Tfus | 308.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.445 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.28; 375.15] | 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 | -4.69300e+01 | |||
| Coefficient B | 8.66920e-01 | |||
| Coefficient C | -6.16500e-04 | |||
| Coefficient D | 1.71660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 147.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 227.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 259.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 287.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 310.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 330.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 347.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 362.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 375.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028529; 0.0002136] | Pa×s | [273.73; 516.95] |
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 | -1.13681e+01 | |||
| Coefficient B | 1.50789e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.73 | |||
| Temperature range, max. | 516.95 | |||
| η | 0.0028529 | Pa×s | 273.73 | Calculated Property |
| η | 0.0017391 | Pa×s | 300.75 | Calculated Property |
| η | 0.0011502 | Pa×s | 327.78 | Calculated Property |
| η | 0.0008102 | Pa×s | 354.80 | Calculated Property |
| η | 0.0005998 | Pa×s | 381.83 | Calculated Property |
| η | 0.0004620 | Pa×s | 408.85 | Calculated Property |
| η | 0.0003675 | Pa×s | 435.88 | Calculated Property |
| η | 0.0003003 | Pa×s | 462.90 | Calculated Property |
| η | 0.0002509 | Pa×s | 489.93 | Calculated Property |
| η | 0.0002136 | Pa×s | 516.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-phenyl-, (E)-.
Sources
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