- InChI
- InChI=1S/C9H14/c1-8(2)6-5-7-9(3)4/h5-7H,1H2,2-4H3/b6-5+
- InChI Key
- UTPOSGXXIJEVFD-AATRIKPKSA-N
- Formula
- C9H14
- SMILES
- C=C(C)C=CC=C(C)C
- Molecular Weight1
- 122.21
- Other Names
-
- (E)-2,6-Dimethyl-1,3,5-heptatriene
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | 55.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.00 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.085 | Crippen Calculated Property | |
| McVol | 124.770 | ml/mol | McGowan Calculated Property |
| Inp | [837.00; 837.00] |
|
|
| Inp | 837.00 | NIST | |
| Inp | 837.00 | NIST | |
| Tboil | 418.19 | K | Relay (1.0) Calculated Property |
| Tfus | 246.76 | 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 | [158.90; 393.43] | 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 | -3.60300e+01 | |||
| Coefficient B | 8.78660e-01 | |||
| Coefficient C | -6.60900e-04 | |||
| Coefficient D | 2.11700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 201.48 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 270.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 297.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 321.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 360.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 377.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 393.43 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,6-Dimethylhepta-1,3,5-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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