- InChI
- InChI=1S/C7H12/c1-4-5-6-7(2)3/h5H,4H2,1-3H3
- InChI Key
- LNCOYAGAIDDTKZ-UHFFFAOYSA-N
- Formula
- C7H12
- SMILES
- CCC=C=C(C)C
- Molecular Weight1
- 96.17
- Other Names
-
- 2-methyl-2,3-hexadiene
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | 0.1877 | Relay (1.0) Calculated Property | |
| ΔfG° | 208.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 89.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.518 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 3299.15 | kPa | Joback Calculated Property |
| Tboil | 358.91 | K | Relay (1.0) Calculated Property |
| Tc | 543.38 | K | Relay (1.0) Calculated Property |
| Tfus | 189.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.379 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [137.61; 320.52] | 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 | 1.09610e+01 | |||
| Coefficient B | 5.38060e-01 | |||
| Coefficient C | -2.87700e-04 | |||
| Coefficient D | 5.92000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 137.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 167.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 195.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 219.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 242.01 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 261.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 279.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 294.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 320.52 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3-Hexadiene, 2-methyl-.
Sources
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