- InChI
- InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H
- InChI Key
- KIWAUQFHKHLABA-UHFFFAOYSA-N
- Formula
- C6H4
- SMILES
- C#CC=CC#C
- Molecular Weight1
- 76.10
- 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).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1473 | Relay (1.0) Calculated Property | |
| ΔfG° | 526.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 460.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.45 | kJ/mol | Joback Calculated Property |
| IE | 9.60 ± 0.20 | eV | NIST |
| logPoct/wat | 0.809 | Crippen Calculated Property | |
| McVol | 73.900 | ml/mol | McGowan Calculated Property |
| Pc | 4782.59 | kPa | Joback Calculated Property |
| Tboil | 367.65 | K | Relay (1.0) Calculated Property |
| Tc | 533.52 | K | Relay (1.0) Calculated Property |
| Tfus | 364.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.256 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of vaporization at standard conditions, 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 | [96.39; 182.93] | 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 | 1.08100e+01 | |||
| Coefficient B | 4.06000e-01 | |||
| Coefficient C | -3.78260e-04 | |||
| Coefficient D | 1.44380e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 96.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 113.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 127.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 139.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 149.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 157.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 164.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 170.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 176.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 182.93 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hex-3-en-1,5-diyne.
Sources
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