- InChI
- InChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3
- InChI Key
- IQGZCSXWIRBTRW-UHFFFAOYSA-N
- Formula
- C6H10O
- SMILES
- CC=C(C=O)CC
- Molecular Weight1
- 98.14
- CAS
- 19780-25-7
- Other Names
-
- 2-Ethyl-2-butenal
- 2-Ethylcrotonaldehyde
- CH3CH=C(C2H5)CHO
- Crotonaldehyde, 2-ethyl-
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -159.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.53 | eV | NIST |
| logPoct/wat | 1.542 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Inp | [793.00; 808.00] |
|
|
| Inp | 793.00 | NIST | |
| Inp | 808.00 | NIST | |
| I | [1145.00; 1145.00] |
|
|
| I | 1145.00 | NIST | |
| I | 1145.00 | NIST | |
| Tboil | 404.86 | K | Relay (1.0) Calculated Property |
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 | [123.83; 288.80] | 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 | -5.03900e+00 | |||
| Coefficient B | 5.68240e-01 | |||
| Coefficient C | -3.81700e-04 | |||
| Coefficient D | 1.07300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 123.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 152.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 178.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 201.11 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 220.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 237.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 253.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 266.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 278.12 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 288.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [313.00; 428.65] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63924e+01 | |||
| Coefficient B | -4.10817e+03 | |||
| Coefficient C | -5.79100e+01 | |||
| Temperature range, min. | 313.00 | |||
| Temperature range, max. | 428.65 | |||
| Pvap | 1.33 | kPa | 313.00 | Calculated Property |
| Pvap | 2.89 | kPa | 325.85 | Calculated Property |
| Pvap | 5.82 | kPa | 338.70 | Calculated Property |
| Pvap | 11.04 | kPa | 351.55 | Calculated Property |
| Pvap | 19.86 | kPa | 364.40 | Calculated Property |
| Pvap | 34.05 | kPa | 377.25 | Calculated Property |
| Pvap | 56.01 | kPa | 390.10 | Calculated Property |
| Pvap | 88.77 | kPa | 402.95 | Calculated Property |
| Pvap | 136.12 | kPa | 415.80 | Calculated Property |
| Pvap | 202.63 | kPa | 428.65 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenal, 2-ethyl-.
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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