- InChI
- InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h2-7,9-10H,1,8H2/b5-3+
- InChI Key
- XIKDQDXWYVAHNF-HWKANZROSA-N
- Formula
- C11H12
- SMILES
- C=CC=CCc1ccccc1
- Molecular Weight1
- 144.21
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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° | 17.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.971 | Crippen Calculated Property | |
| McVol | 133.490 | ml/mol | McGowan Calculated Property |
| Inp | [1290.00; 1290.00] |
|
|
| Inp | 1290.00 | NIST | |
| Inp | 1290.00 | NIST | |
| Tboil | 475.26 | K | Relay (1.0) Calculated Property |
| Tfus | 259.00 | 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 | [157.76; 409.21] | 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 | -5.81890e+01 | |||
| Coefficient B | 9.69900e-01 | |||
| Coefficient C | -7.12500e-04 | |||
| Coefficient D | 2.10000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.06 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 245.97 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 281.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 311.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 337.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 358.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 377.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 394.43 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 409.21 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031494; 0.0001766] | Pa×s | [233.31; 486.85] |
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 | -1.12927e+01 | |||
| Coefficient B | 1.29070e+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. | 233.31 | |||
| Temperature range, max. | 486.85 | |||
| η | 0.0031494 | Pa×s | 233.31 | Calculated Property |
| η | 0.0017353 | Pa×s | 261.48 | Calculated Property |
| η | 0.0010737 | Pa×s | 289.65 | Calculated Property |
| η | 0.0007234 | Pa×s | 317.82 | Calculated Property |
| η | 0.0005197 | Pa×s | 345.99 | Calculated Property |
| η | 0.0003924 | Pa×s | 374.16 | Calculated Property |
| η | 0.0003082 | Pa×s | 402.34 | Calculated Property |
| η | 0.0002499 | Pa×s | 430.51 | Calculated Property |
| η | 0.0002078 | Pa×s | 458.68 | Calculated Property |
| η | 0.0001766 | Pa×s | 486.85 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Phenyl-2,4-pentadiyne.
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
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