- InChI
- InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2
- InChI Key
- ZZGANZXITREHOP-UHFFFAOYSA-N
- Formula
- C11H8
- SMILES
- C#CC#CCc1ccccc1
- Molecular Weight1
- 140.18
- CAS
- 41268-41-1
- Other Names
-
- Penta-2,4-diyn-1-ylbenzene
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 24.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.866 | Crippen Calculated Property | |
| McVol | 124.890 | ml/mol | McGowan Calculated Property |
| Inp | 1285.70 | NIST | |
| Tboil | 464.01 | K | Relay (1.0) Calculated Property |
| Tfus | 255.30 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.50; 349.50] | 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 | -9.67900e+00 | |||
| Coefficient B | 7.26200e-01 | |||
| Coefficient C | -5.09590e-04 | |||
| Coefficient D | 1.42570e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 189.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 221.36 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 248.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 272.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 292.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 310.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 325.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 338.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 349.50 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 2,4-pentadiynyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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