- InChI
- InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3
- InChI Key
- PCTCNWZFDASPLA-UHFFFAOYSA-N
- Formula
- C6H6
- SMILES
- CC#CC#CC
- Molecular Weight1
- 78.11
- CAS
- 2809-69-0
- Other Names
-
- CH3C«equiv»CC«equiv»CCH3
- CH3C«equiv»CC«equiv»CCH3
- Dimethylbutadiyne
- Dimethyldiacetylene
- Hexa-2,4-diyne
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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.
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| ΔcH°liquid | -3553.70 ± 4.90 | kJ/mol | NIST |
| ΔfG° | 405.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 377.40 | kJ/mol | NIST |
| ΔfH°liquid | 335.20 ± 5.00 | kJ/mol | NIST |
| ΔfusH° | 17.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [42.20; 42.50] | kJ/mol |
|
| ΔvapH° | 42.20 | kJ/mol | NIST |
| ΔvapH° | 42.50 | kJ/mol | NIST |
| IE | [8.90; 11.51] | eV |
|
| IE | 8.90 ± 0.05 | eV | NIST |
| IE | 8.92 | eV | NIST |
| IE | 8.92 ± 0.02 | eV | NIST |
| IE | 9.00 ± 0.10 | eV | NIST |
| IE | 8.91 | eV | NIST |
| IE | 9.20 | eV | NIST |
| IE | Outlier 11.51 ± 0.02 | eV | NIST |
| IE | 9.08 | eV | NIST |
| log10WS | -1.92 | Crippen Calculated Property | |
| logPoct/wat | 1.033 | Crippen Calculated Property | |
| McVol | 78.200 | ml/mol | McGowan Calculated Property |
| Pc | 4602.62 | kPa | Joback Calculated Property |
| Inp | [831.00; 891.00] |
|
|
| Inp | 891.00 | NIST | |
| Inp | 831.00 | NIST | |
| Inp | 891.00 | NIST | |
| S°solid,1 bar | 178.14 | J/mol×K | NIST |
| Tboil | [402.50; 403.00] | K |
|
| Tboil | 402.50 ± 0.50 | K | NIST |
| Tboil | 402.70 | K | NIST |
| Tboil | 403.00 ± 3.00 | K | NIST |
| Tc | 574.27 | K | Joback Calculated Property |
| Tfus | [337.00; 338.00] | K |
|
| Tfus | 337.00 ± 2.00 | K | NIST |
| Tfus | 338.00 ± 3.00 | K | NIST |
| Ttriple | 337.84 ± 0.15 | K | NIST |
| Vc | 0.295 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [115.74; 154.46] | J/mol×K | [354.68; 574.27] |
|
| Cp,gas | 115.74 | J/mol×K | 354.68 | Joback Calculated Property |
| Cp,gas | 122.83 | J/mol×K | 391.28 | Joback Calculated Property |
| Cp,gas | 129.65 | J/mol×K | 427.88 | Joback Calculated Property |
| Cp,gas | 136.22 | J/mol×K | 464.47 | Joback Calculated Property |
| Cp,gas | 142.54 | J/mol×K | 501.07 | Joback Calculated Property |
| Cp,gas | 148.62 | J/mol×K | 537.67 | Joback Calculated Property |
| Cp,gas | 154.46 | J/mol×K | 574.27 | Joback Calculated Property |
| Cp,solid | 133.57 | J/mol×K | 298.15 | NIST |
| ΔfusH | 1.00 | kJ/mol | 117.90 | NIST |
| ΔsubH | 47.00 ± 2.00 | kJ/mol | 307.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [308.18; 424.48] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.63307e+01 | |||
| Coefficient B | -4.09247e+03 | |||
| Coefficient C | -5.30870e+01 | |||
| Temperature range, min. | 308.18 | |||
| Temperature range, max. | 424.48 | |||
| Pvap | 1.33 | kPa | 308.18 | Calculated Property |
| Pvap | 2.89 | kPa | 321.10 | Calculated Property |
| Pvap | 5.83 | kPa | 334.02 | Calculated Property |
| Pvap | 11.07 | kPa | 346.95 | Calculated Property |
| Pvap | 19.90 | kPa | 359.87 | Calculated Property |
| Pvap | 34.12 | kPa | 372.79 | Calculated Property |
| Pvap | 56.11 | kPa | 385.71 | Calculated Property |
| Pvap | 88.88 | kPa | 398.64 | Calculated Property |
| Pvap | 136.22 | kPa | 411.56 | Calculated Property |
| Pvap | 202.65 | kPa | 424.48 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Hexadiyne.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.