- InChI
- InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3H,1,4,6,8H2,2H3
- InChI Key
- UEKPKVCWUZMBML-UHFFFAOYSA-N
- Formula
- C8H12
- SMILES
- C=CC#CCCCC
- Molecular Weight1
- 108.18
- CAS
- 17679-92-4
- Other Names
-
- 1-Octene-3-yne
- n-C4H9C«equiv»CCH=CH2
- 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 | 196.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 ± 0.01 | eV | NIST |
| logPoct/wat | 2.366 | Crippen Calculated Property | |
| McVol | 110.680 | ml/mol | McGowan Calculated Property |
| Tboil | 407.00 ± 3.00 | K | NIST |
| Tfus | 172.75 | 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 | [193.89; 255.16] | J/mol×K | [388.12; 579.51] | 
|
| Cp,gas | 193.89 | J/mol×K | 388.12 | Joback Calculated Property |
| Cp,gas | 205.28 | J/mol×K | 420.02 | Joback Calculated Property |
| Cp,gas | 216.17 | J/mol×K | 451.92 | Joback Calculated Property |
| Cp,gas | 226.59 | J/mol×K | 483.82 | Joback Calculated Property |
| Cp,gas | 236.55 | J/mol×K | 515.72 | Joback Calculated Property |
| Cp,gas | 246.07 | J/mol×K | 547.61 | Joback Calculated Property |
| Cp,gas | 255.16 | J/mol×K | 579.51 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [305.72; 431.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.53674e+01 | |||
| Coefficient B | -3.79081e+03 | |||
| Coefficient C | -5.43380e+01 | |||
| Temperature range, min. | 305.72 | |||
| Temperature range, max. | 431.31 | |||
| Pvap | 1.33 | kPa | 305.72 | Calculated Property |
| Pvap | 2.95 | kPa | 319.67 | Calculated Property |
| Pvap | 6.02 | kPa | 333.63 | Calculated Property |
| Pvap | 11.48 | kPa | 347.58 | Calculated Property |
| Pvap | 20.65 | kPa | 361.54 | Calculated Property |
| Pvap | 35.30 | kPa | 375.49 | Calculated Property |
| Pvap | 57.70 | kPa | 389.45 | Calculated Property |
| Pvap | 90.69 | kPa | 403.40 | Calculated Property |
| Pvap | 137.68 | kPa | 417.36 | Calculated Property |
| Pvap | 202.65 | kPa | 431.31 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Octen-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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