- InChI
- InChI=1S/C7H10/c1-3-5-7-6-4-2/h3H,1,4,6H2,2H3
- InChI Key
- NKFFXBOEFRCFFG-UHFFFAOYSA-N
- Formula
- C7H10
- SMILES
- C=CC#CCCC
- Molecular Weight1
- 94.16
- CAS
- 2384-73-8
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 220.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.976 | Crippen Calculated Property | |
| McVol | 96.590 | ml/mol | McGowan Calculated Property |
| Tboil | 381.90 ± 2.00 | K | NIST |
| Tfus | 170.07 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [158.30; 211.78] | J/mol×K | [365.24; 557.72] | 
|
| Cp,gas | 158.30 | J/mol×K | 365.24 | Joback Calculated Property |
| Cp,gas | 168.23 | J/mol×K | 397.32 | Joback Calculated Property |
| Cp,gas | 177.73 | J/mol×K | 429.40 | Joback Calculated Property |
| Cp,gas | 186.83 | J/mol×K | 461.48 | Joback Calculated Property |
| Cp,gas | 195.52 | J/mol×K | 493.56 | Joback Calculated Property |
| Cp,gas | 203.84 | J/mol×K | 525.64 | Joback Calculated Property |
| Cp,gas | 211.78 | J/mol×K | 557.72 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [286.52; 404.72] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54635e+01 | |||
| Coefficient B | -3.62483e+03 | |||
| Coefficient C | -4.76660e+01 | |||
| Temperature range, min. | 286.52 | |||
| Temperature range, max. | 404.72 | |||
| Pvap | 1.33 | kPa | 286.52 | Calculated Property |
| Pvap | 2.94 | kPa | 299.65 | Calculated Property |
| Pvap | 6.00 | kPa | 312.79 | Calculated Property |
| Pvap | 11.43 | kPa | 325.92 | Calculated Property |
| Pvap | 20.57 | kPa | 339.05 | Calculated Property |
| Pvap | 35.17 | kPa | 352.19 | Calculated Property |
| Pvap | 57.53 | kPa | 365.32 | Calculated Property |
| Pvap | 90.50 | kPa | 378.45 | Calculated Property |
| Pvap | 137.52 | kPa | 391.59 | Calculated Property |
| Pvap | 202.65 | kPa | 404.72 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hepten-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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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