- InChI
- InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3
- InChI Key
- XAJOPMVSQIBJCW-UHFFFAOYSA-N
- Formula
- C5H6
- SMILES
- C#CC=CC
- Molecular Weight1
- 66.10
- CAS
- 2206-23-7
- Other Names
-
- Propenylacetylene
- 2-Penten-4-yne
- Pent-3-en-1-yne
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 265.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 29.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.50; 9.14] | eV |
|
| IE | 9.14 | eV | NIST |
| IE | 8.50 | eV | NIST |
| logPoct/wat | 1.196 | Crippen Calculated Property | |
| McVol | 68.410 | ml/mol | McGowan Calculated Property |
| Inp | [525.00; 525.00] |
|
|
| Inp | 525.00 | NIST | |
| Inp | 525.00 | NIST | |
| Tboil | [317.05; 320.20] | K |
|
| Tboil | 320.20 ± 2.00 | K | NIST |
| Tboil | 317.05 ± 3.00 | K | NIST |
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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [86.36; 189.02] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.06000e+00 | |||
| Coefficient B | 4.04920e-01 | |||
| Coefficient C | -3.27930e-04 | |||
| Coefficient D | 1.14090e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 86.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 105.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 121.34 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 135.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 146.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 157.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 166.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 174.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 181.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 189.02 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Penten-1-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
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