- InChI
- InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4H,1-2,5H2
- InChI Key
- PNMYNXREEKCUGV-UHFFFAOYSA-N
- Formula
- C7H8
- SMILES
- C=CC#CCC=C
- Molecular Weight1
- 92.14
- CAS
- 5150-80-1
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 332.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.752 | Crippen Calculated Property | |
| McVol | 92.290 | ml/mol | McGowan Calculated Property |
| Tboil | 372.69 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [144.84; 193.74] | J/mol×K | [361.92; 558.76] | 
|
| Cp,gas | 144.84 | J/mol×K | 361.92 | Joback Calculated Property |
| Cp,gas | 154.05 | J/mol×K | 394.73 | Joback Calculated Property |
| Cp,gas | 162.82 | J/mol×K | 427.53 | Joback Calculated Property |
| Cp,gas | 171.15 | J/mol×K | 460.34 | Joback Calculated Property |
| Cp,gas | 179.07 | J/mol×K | 493.15 | Joback Calculated Property |
| Cp,gas | 186.59 | J/mol×K | 525.95 | Joback Calculated Property |
| Cp,gas | 193.74 | J/mol×K | 558.76 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [280.52; 417.44] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.38554e+01 | |||
| Coefficient B | -3.15931e+03 | |||
| Coefficient C | -4.76660e+01 | |||
| Temperature range, min. | 280.52 | |||
| Temperature range, max. | 417.44 | |||
| Pvap | 1.33 | kPa | 280.52 | Calculated Property |
| Pvap | 3.06 | kPa | 295.73 | Calculated Property |
| Pvap | 6.40 | kPa | 310.95 | Calculated Property |
| Pvap | 12.32 | kPa | 326.16 | Calculated Property |
| Pvap | 22.17 | kPa | 341.37 | Calculated Property |
| Pvap | 37.65 | kPa | 356.59 | Calculated Property |
| Pvap | 60.85 | kPa | 371.80 | Calculated Property |
| Pvap | 94.20 | kPa | 387.01 | Calculated Property |
| Pvap | 140.45 | kPa | 402.23 | Calculated Property |
| Pvap | 202.65 | kPa | 417.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,6-Heptadien-3-yne.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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