- InChI
- InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3
- InChI Key
- PSZBPDGPFVFTSW-VOTSOKGWSA-N
- Formula
- C10H16
- SMILES
- C=C(C)/C=C/C(C)C(=C)C
- Molecular Weight1
- 136.24
- Other Names
-
- 2,5,6-Trimethyl-1,3,6-heptatriene
- 2,5,6-Trimethyl-hepta-1,3,6-triene
- Hepta-1,3,6-triene, 2,5,6-trimethyl
- 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 | 0.2932 | Relay (1.0) Calculated Property | |
| ΔfG° | 269.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 42.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.331 | Crippen Calculated Property | |
| McVol | 138.860 | ml/mol | McGowan Calculated Property |
| Pc | 2441.06 | kPa | Joback Calculated Property |
| Tboil | 421.28 | K | Relay (1.0) Calculated Property |
| Tc | 612.02 | K | Relay (1.0) Calculated Property |
| Tfus | 213.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.497 | 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 | [183.99; 447.63] | 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 | -2.74300e+01 | |||
| Coefficient B | 9.39560e-01 | |||
| Coefficient C | -6.57600e-04 | |||
| Coefficient D | 1.93100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 183.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 231.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 272.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 339.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 367.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 390.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 411.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 430.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 447.63 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,6-Heptatriene, 2,5,6-trimethyl-.
Sources
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