- InChI
- InChI=1S/C13H14/c1-12(2)8-6-7-11-13-9-4-3-5-10-13/h3-7,9-11H,1-2H3/b11-7+
- InChI Key
- ODCHZOADCIUBBE-YRNVUSSQSA-N
- Formula
- C13H14
- SMILES
- CC(C)=C=C/C=C/c1ccccc1
- Molecular Weight1
- 170.26
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 |
|---|---|---|---|
| ΔfH°gas | 291.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.85 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.821 | Crippen Calculated Property | |
| McVol | 157.370 | ml/mol | McGowan Calculated Property |
| Tboil | 532.90 | K | Relay (1.0) Calculated Property |
| Tfus | 335.81 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 | [193.64; 480.96] | 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 | -4.25800e+01 | |||
| Coefficient B | 1.04914e+00 | |||
| Coefficient C | -7.29100e-04 | |||
| Coefficient D | 2.03500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 292.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 332.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 366.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 396.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 422.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 444.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 463.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 480.96 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-METHYL-1-PHENYLHEXA-1,3,4-TRIENE.
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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