- InChI
- InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3
- InChI Key
- RAZOKRUZEQERLH-UHFFFAOYSA-N
- Formula
- C12H8O
- SMILES
- CC#CC#CC(=O)c1ccccc1
- Molecular Weight1
- 168.20
- Other Names
-
- 2,4-Hexadiynophenone
- Capillin
- 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 | 0.2976 | Relay (1.0) Calculated Property | |
| ΔfG° | 439.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 403.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.896 | Crippen Calculated Property | |
| McVol | 140.550 | ml/mol | McGowan Calculated Property |
| Pc | 3646.53 | kPa | Joback Calculated Property |
| Inp | [1572.00; 1572.00] |
|
|
| Inp | 1572.00 | NIST | |
| Inp | 1572.00 | NIST | |
| Inp | 1572.00 | NIST | |
| Tboil | 524.67 | K | Relay (1.0) Calculated Property |
| Tc | 743.99 | K | Relay (1.0) Calculated Property |
| Tfus | 362.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.490 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [169.92; 386.67] | 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 | 5.50000e-01 | |||
| Coefficient B | 7.37320e-01 | |||
| Coefficient C | -4.57220e-04 | |||
| Coefficient D | 1.06020e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 169.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 208.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 300.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 323.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 359.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 374.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 386.67 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Hexadiyn-1-one, 1-phenyl-.
Sources
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