- InChI
- InChI=1S/C12H14O/c1-9(2)10(3)12(13)11-7-5-4-6-8-11/h4-8H,1-3H3
- InChI Key
- GBFPRKZNLOYNQH-UHFFFAOYSA-N
- Formula
- C12H14O
- SMILES
- CC(C)=C(C)C(=O)c1ccccc1
- Molecular Weight1
- 174.24
- 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).
- 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 | 0.4207 | Relay (1.0) Calculated Property | |
| ΔfG° | 96.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -67.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.226 | Crippen Calculated Property | |
| McVol | 153.450 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Inp | 1439.00 | NIST | |
| Tboil | 531.01 | K | Relay (1.0) Calculated Property |
| Tc | 748.76 | K | Relay (1.0) Calculated Property |
| Tfus | 315.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.557 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.02; 477.79] | 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 | -4.81300e+01 | |||
| Coefficient B | 1.05676e+00 | |||
| Coefficient C | -7.29900e-04 | |||
| Coefficient D | 1.99060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 243.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 289.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 329.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 364.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 394.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 420.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 442.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 461.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 477.79 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3-Dimethyl-1-phenyl-2-buten-1-one.
Sources
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