- InChI
- InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-
- InChI Key
- ACWQBUSCFPJUPN-HYXAFXHYSA-N
- Formula
- C5H8O
- SMILES
- CC=C(C)C=O
- Molecular Weight1
- 84.12
- CAS
- 6038-09-1
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| PAff | 843.90 | kJ/mol | NIST |
| BasG | 812.10 | kJ/mol | NIST |
| 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 | 9.59 | eV | NIST |
| logPoct/wat | 1.151 | Crippen Calculated Property | |
| McVol | 78.580 | ml/mol | McGowan Calculated Property |
| 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [102.61; 237.21] | 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 | -4.13000e+00 | |||
| Coefficient B | 4.73240e-01 | |||
| Coefficient C | -3.27300e-04 | |||
| Coefficient D | 9.54000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 102.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 126.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 147.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 165.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 181.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 195.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 208.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 218.80 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 228.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 237.21 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenal,2-methyl-(Z)-.
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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