- InChI
- InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2/b6-5+
- InChI Key
- OGWJYLKDZYZYBA-AATRIKPKSA-N
- Formula
- C6H6
- SMILES
- C#CC=CC=C
- Molecular Weight1
- 78.11
- CAS
- 5222-77-5
- 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 | 0.1528 | Relay (1.0) Calculated Property | |
| ΔfG° | 390.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 355.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 32.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.95 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.362 | Crippen Calculated Property | |
| McVol | 78.200 | ml/mol | McGowan Calculated Property |
| Pc | 4151.61 | kPa | Joback Calculated Property |
| Tboil | 353.90 | K | Relay (1.0) Calculated Property |
| Tc | 526.58 | K | Relay (1.0) Calculated Property |
| Tfus | 254.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.273 | 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 | [97.77; 212.10] | 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 | -5.96000e+00 | |||
| Coefficient B | 4.79900e-01 | |||
| Coefficient C | -4.05230e-04 | |||
| Coefficient D | 1.43390e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 97.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 119.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 137.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 153.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 166.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 177.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 187.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 196.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 204.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 212.10 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to (E)-3,5-Hexadien-1-yne.
Sources
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