- InChI
- InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)
- InChI Key
- AKYAUBWOTZJUBI-UHFFFAOYSA-N
- Formula
- C6H8O2
- SMILES
- CCCC#CC(=O)O
- Molecular Weight1
- 112.13
- CAS
- 764-33-0
- Other Names
-
- hex-2-ynoic acid
- 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 | -252.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.875 | Crippen Calculated Property | |
| McVol | 94.240 | ml/mol | McGowan Calculated Property |
| Tboil | 478.01 | K | Relay (1.0) Calculated Property |
| Tfus | 284.16 | 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 | [190.13; 230.79] | J/mol×K | [491.73; 684.96] | 
|
| Cp,gas | 190.13 | J/mol×K | 491.73 | Joback Calculated Property |
| Cp,gas | 197.70 | J/mol×K | 523.93 | Joback Calculated Property |
| Cp,gas | 204.95 | J/mol×K | 556.14 | Joback Calculated Property |
| Cp,gas | 211.88 | J/mol×K | 588.34 | Joback Calculated Property |
| Cp,gas | 218.49 | J/mol×K | 620.55 | Joback Calculated Property |
| Cp,gas | 224.79 | J/mol×K | 652.75 | Joback Calculated Property |
| Cp,gas | 230.79 | J/mol×K | 684.96 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.32; 203.23] | kPa | [413.15; 569.15] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.57106e+01 | |||
| Coefficient B | -4.97061e+03 | |||
| Coefficient C | -9.10340e+01 | |||
| Temperature range, min. | 413.15 | |||
| Temperature range, max. | 569.15 | |||
| Pvap | 1.32 | kPa | 413.15 | Calculated Property |
| Pvap | 2.91 | kPa | 430.48 | Calculated Property |
| Pvap | 5.92 | kPa | 447.82 | Calculated Property |
| Pvap | 11.29 | kPa | 465.15 | Calculated Property |
| Pvap | 20.34 | kPa | 482.48 | Calculated Property |
| Pvap | 34.85 | kPa | 499.82 | Calculated Property |
| Pvap | 57.15 | kPa | 517.15 | Calculated Property |
| Pvap | 90.16 | kPa | 534.48 | Calculated Property |
| Pvap | 137.45 | kPa | 551.82 | Calculated Property |
| Pvap | 203.23 | kPa | 569.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexynoic acid.
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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