- InChI
- InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+
- InChI Key
- PKHBEGZTQNOZLP-YDFGWWAZSA-N
- Formula
- C8H12
- SMILES
- C=CC=CCC=CC
- Molecular Weight1
- 108.18
- CAS
- 929-20-4
- Other Names
-
- Octa-1,3,6-triene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- I : Polar retention indices.
- 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 | 0.2263 | Relay (1.0) Calculated Property | |
| ΔfG° | 264.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 93.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.695 | Crippen Calculated Property | |
| McVol | 110.680 | ml/mol | McGowan Calculated Property |
| Pc | 2953.69 | kPa | Joback Calculated Property |
| I | [1047.00; 1055.00] |
|
|
| I | 1047.00 | NIST | |
| I | 1055.00 | NIST | |
| I | 1055.00 | NIST | |
| I | 1047.00 | NIST | |
| Tboil | 391.71 | K | Relay (1.0) Calculated Property |
| Tc | 564.71 | K | Relay (1.0) Calculated Property |
| Tfus | 213.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.401 | 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 | [137.38; 342.38] | 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 | -3.57390e+01 | |||
| Coefficient B | 7.83820e-01 | |||
| Coefficient C | -6.01900e-04 | |||
| Coefficient D | 1.96200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 137.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 174.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 235.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 259.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 279.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 297.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 313.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 342.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0039890; 0.0001490] | Pa×s | [168.00; 400.72] |
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 | -1.11852e+01 | |||
| Coefficient B | 9.51040e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 168.00 | |||
| Temperature range, max. | 400.72 | |||
| η | 0.0039890 | Pa×s | 168.00 | Calculated Property |
| η | 0.0018747 | Pa×s | 193.86 | Calculated Property |
| η | 0.0010524 | Pa×s | 219.72 | Calculated Property |
| η | 0.0006672 | Pa×s | 245.57 | Calculated Property |
| η | 0.0004613 | Pa×s | 271.43 | Calculated Property |
| η | 0.0003402 | Pa×s | 297.29 | Calculated Property |
| η | 0.0002633 | Pa×s | 323.15 | Calculated Property |
| η | 0.0002117 | Pa×s | 349.00 | Calculated Property |
| η | 0.0001755 | Pa×s | 374.86 | Calculated Property |
| η | 0.0001490 | Pa×s | 400.72 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,6-Octatriene.
Sources
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