- InChI
- InChI=1S/C6H6/c1-3-5-6-4-2/h1H,5H2,2H3
- InChI Key
- NJXXWBJAOFKNIR-UHFFFAOYSA-N
- Formula
- C6H6
- SMILES
- C#CCC#CC
- Molecular Weight1
- 78.11
- CAS
- 10420-91-4
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-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 |
|---|---|---|---|
| ΔfG° | 425.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 397.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 30.96 | kJ/mol | Joback Calculated Property |
| IE | [9.50; 9.75] | eV |
|
| IE | 9.50 | eV | NIST |
| IE | 9.66 ± 0.02 | eV | NIST |
| IE | 9.75 | eV | NIST |
| log10WS | -1.92 | Crippen Calculated Property | |
| logPoct/wat | 1.033 | Crippen Calculated Property | |
| McVol | 78.200 | ml/mol | McGowan Calculated Property |
| Pc | 4528.58 | kPa | Joback Calculated Property |
| Inp | 667.00 | NIST | |
| Tboil | 353.70 | K | NIST |
| Tc | 539.44 | K | Joback Calculated Property |
| Tfus | 310.45 | K | Joback Calculated Property |
| Vc | 0.295 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [118.53; 155.83] | J/mol×K | [335.80; 539.44] |
|
| Cp,gas | 118.53 | J/mol×K | 335.80 | Joback Calculated Property |
| Cp,gas | 125.52 | J/mol×K | 369.74 | Joback Calculated Property |
| Cp,gas | 132.19 | J/mol×K | 403.68 | Joback Calculated Property |
| Cp,gas | 138.54 | J/mol×K | 437.62 | Joback Calculated Property |
| Cp,gas | 144.58 | J/mol×K | 471.56 | Joback Calculated Property |
| Cp,gas | 150.34 | J/mol×K | 505.50 | Joback Calculated Property |
| Cp,gas | 155.83 | J/mol×K | 539.44 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [270.45; 372.95] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.66167e+01 | |||
| Coefficient B | -3.76631e+03 | |||
| Coefficient C | -3.97980e+01 | |||
| Temperature range, min. | 270.45 | |||
| Temperature range, max. | 372.95 | |||
| Pvap | 1.33 | kPa | 270.45 | Calculated Property |
| Pvap | 2.88 | kPa | 281.84 | Calculated Property |
| Pvap | 5.79 | kPa | 293.23 | Calculated Property |
| Pvap | 10.96 | kPa | 304.62 | Calculated Property |
| Pvap | 19.71 | kPa | 316.01 | Calculated Property |
| Pvap | 33.81 | kPa | 327.39 | Calculated Property |
| Pvap | 55.69 | kPa | 338.78 | Calculated Property |
| Pvap | 88.41 | kPa | 350.17 | Calculated Property |
| Pvap | 135.84 | kPa | 361.56 | Calculated Property |
| Pvap | 202.68 | kPa | 372.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Hexadiyne.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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