- InChI
- InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
- InChI Key
- BWHOZHOGCMHOBV-UHFFFAOYSA-N
- Formula
- C10H10O
- SMILES
- CC(=O)C=Cc1ccccc1
- Molecular Weight1
- 146.19
- CAS
- 122-57-6
- Other Names
-
- 1-Buten-3-one-1-phenyl
- 1-Phenyl-1-buten-3-one
- 2-Phenylvinyl methyl ketone
- 4-Phenyl-3-buten-2-one
- 4-Phenyl-3-butene-2-one
- 4-Phenylbut-3-en-2-one
- 4-Phenylbutenone
- Acetocinnamone
- Benzalaceton
- Benzalacetone
- Benzylideneacetone
- Ketone, methyl styryl
- Methyl 2-phenylvinyl ketone
- Methyl styryl ketone
- Methyl «beta»-styryl ketone
- NSC 5605
- Styryl methyl ketone
- 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°solid : Solid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | |
| ΔcH°liquid | -5282.30 | kJ/mol | NIST |
| ΔcH°solid | -5262.20 | kJ/mol | NIST |
| ΔfG° | 97.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -48.10 ± 3.80 | kJ/mol | NIST |
| ΔfH°solid | -102.00 | kJ/mol | NIST |
| ΔfusH° | 17.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.80; 8.80] | eV |
|
| IE | 8.80 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 8.80 ± 0.10 | eV | NIST |
| 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; 1346.20] |
|
|
| Inp | 1346.20 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Ip | [2065.00; 2105.00] |
|
|
| Ip | 2095.00 | NIST | |
| Ip | 2105.00 | NIST | |
| Ip | 2103.00 | NIST | |
| Ip | 2065.00 | NIST | |
| Ip | 2095.00 | NIST | |
| Tboil | 534.20 | K | NIST |
| Tc | 729.13 | K | Relay (1.0) Calculated Property |
| Tfus | [314.00; 314.40] | K |
|
| Tfus | 314.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 314.00 ± 3.00 | K | NIST |
| Vc | 0.445 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 58.50 | kJ/mol | 444.00 | NIST |
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 | [0.0014033; 0.0002136] | Pa×s | [314.20; 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 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 314.20 | |||
| Temperature range, max. | 516.95 | |||
| η | 0.0014033 | Pa×s | 314.20 | Calculated Property |
| η | 0.0010179 | Pa×s | 336.73 | Calculated Property |
| η | 0.0007687 | Pa×s | 359.26 | Calculated Property |
| η | 0.0006000 | Pa×s | 381.78 | Calculated Property |
| η | 0.0004815 | Pa×s | 404.31 | Calculated Property |
| η | 0.0003955 | Pa×s | 426.84 | Calculated Property |
| η | 0.0003313 | Pa×s | 449.37 | Calculated Property |
| η | 0.0002822 | Pa×s | 471.90 | Calculated Property |
| η | 0.0002440 | Pa×s | 494.43 | Calculated Property |
| η | 0.0002136 | Pa×s | 516.95 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 100.59] | kPa | [354.80; 534.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63887e+01 | |||
| Coefficient B | -5.85959e+03 | |||
| Coefficient C | -3.64800e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 354.80 | |||
| Temperature range, max. | 534.00 | |||
| Pvap | 0.13 | kPa | 354.80 | Calculated Property |
| Pvap | 0.39 | kPa | 374.71 | Calculated Property |
| Pvap | 1.03 | kPa | 394.62 | Calculated Property |
| Pvap | 2.43 | kPa | 414.53 | Calculated Property |
| Pvap | 5.28 | kPa | 434.44 | Calculated Property |
| Pvap | 10.66 | kPa | 454.36 | Calculated Property |
| Pvap | 20.17 | kPa | 474.27 | Calculated Property |
| Pvap | 36.10 | kPa | 494.18 | Calculated Property |
| Pvap | 61.57 | kPa | 514.09 | Calculated Property |
| Pvap | 100.59 | kPa | 534.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-phenyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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