- InChI
- InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3
- InChI Key
- ACWQBUSCFPJUPN-UHFFFAOYSA-N
- Formula
- C5H8O
- SMILES
- CC=C(C)C=O
- Molecular Weight1
- 84.12
- CAS
- 1115-11-3
- Other Names
-
- 2,3-Dimethylacrolein
- 2-Methyl-2-butenal
- 2-Methylbut-2-enal
- 2-Methylcrotonaldehyde
- Crotonaldehyde, 2-methyl-
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | -128.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.55 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.151 | Crippen Calculated Property | |
| McVol | 78.580 | ml/mol | McGowan Calculated Property |
| Inp | [708.00; 752.00] |
|
|
| Inp | 749.00 | NIST | |
| Inp | 730.00 | NIST | |
| Inp | 749.00 | NIST | |
| Inp | 749.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 740.00 | NIST | |
| Inp | 741.00 | NIST | |
| Inp | 722.00 | NIST | |
| Inp | 752.00 | NIST | |
| Inp | 720.00 | NIST | |
| Inp | Outlier 708.00 | NIST | |
| Inp | 722.00 | NIST | |
| Inp | 715.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 748.00 | NIST | |
| Inp | 748.00 | NIST | |
| Inp | 748.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 720.00 | NIST | |
| Inp | 730.00 | NIST | |
| I | [1063.00; 1129.00] |
|
|
| I | 1076.00 | NIST | |
| I | 1097.00 | NIST | |
| I | 1093.00 | NIST | |
| I | 1095.00 | NIST | |
| I | 1104.00 | NIST | |
| I | 1095.00 | NIST | |
| I | 1093.00 | NIST | |
| I | Outlier 1063.00 | NIST | |
| I | 1100.00 | NIST | |
| I | 1088.00 | NIST | |
| I | 1095.00 | NIST | |
| I | 1101.00 | NIST | |
| I | 1109.00 | NIST | |
| I | 1093.00 | NIST | |
| I | 1119.00 | NIST | |
| I | 1085.00 | NIST | |
| I | 1104.00 | NIST | |
| I | 1084.00 | NIST | |
| I | 1108.00 | NIST | |
| I | 1073.00 | NIST | |
| I | 1102.00 | NIST | |
| I | 1102.00 | NIST | |
| I | 1102.00 | NIST | |
| I | 1114.00 | NIST | |
| I | 1093.00 | NIST | |
| I | 1073.00 | NIST | |
| I | Outlier 1129.00 | NIST | |
| I | 1091.00 | NIST | |
| I | 1090.00 | NIST | |
| I | 1101.00 | NIST | |
| I | 1101.00 | NIST | |
| I | 1101.00 | NIST | |
| I | 1090.00 | NIST | |
| I | 1087.00 | NIST | |
| I | 1097.00 | NIST | |
| I | 1093.00 | NIST | |
| I | Outlier 1129.00 | NIST | |
| I | 1101.00 | NIST | |
| I | 1100.00 | NIST | |
| Tboil | 381.55 | K | Relay (1.0) Calculated Property |
| Tfus | 190.94 | 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 | [130.10; 173.58] | J/mol×K | [366.70; 552.84] |
|
| Cp,gas | 130.10 | J/mol×K | 366.70 | Joback Calculated Property |
| Cp,gas | 138.32 | J/mol×K | 397.72 | Joback Calculated Property |
| Cp,gas | 146.12 | J/mol×K | 428.75 | Joback Calculated Property |
| Cp,gas | 153.54 | J/mol×K | 459.77 | Joback Calculated Property |
| Cp,gas | 160.57 | J/mol×K | 490.80 | Joback Calculated Property |
| Cp,gas | 167.25 | J/mol×K | 521.82 | Joback Calculated Property |
| Cp,gas | 173.58 | J/mol×K | 552.84 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [289.52; 398.06] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.64097e+01 | |||
| Coefficient B | -3.86560e+03 | |||
| Coefficient C | -4.97510e+01 | |||
| Temperature range, min. | 289.52 | |||
| Temperature range, max. | 398.06 | |||
| Pvap | 1.33 | kPa | 289.52 | Calculated Property |
| Pvap | 2.89 | kPa | 301.58 | Calculated Property |
| Pvap | 5.82 | kPa | 313.64 | Calculated Property |
| Pvap | 11.04 | kPa | 325.70 | Calculated Property |
| Pvap | 19.85 | kPa | 337.76 | Calculated Property |
| Pvap | 34.03 | kPa | 349.82 | Calculated Property |
| Pvap | 55.99 | kPa | 361.88 | Calculated Property |
| Pvap | 88.75 | kPa | 373.94 | Calculated Property |
| Pvap | 136.12 | kPa | 386.00 | Calculated Property |
| Pvap | 202.67 | kPa | 398.06 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenal, 2-methyl-.
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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