- InChI
- InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
- InChI Key
- SEPQTYODOKLVSB-UHFFFAOYSA-N
- Formula
- C5H8O
- SMILES
- CC(C)=CC=O
- Molecular Weight1
- 84.12
- CAS
- 107-86-8
- Other Names
-
- 3,3-Dimethylacrolein
- 3-Methyl-2-butenal
- 3-Methyl-2-butenaldehyde
- 3-Methylbut-2-enal
- 3-Methylcrotonaldehyde
- 3-methyl-2-butenal (prenal)
- Crotonaldehyde, 3-methyl-
- NSC 149164
- Prenal
- Senecialdehyde
- Senecioaldehyde
- «beta»,«beta»-Dimethylacrolein
- «beta»,«beta»-Dimethylacrylic aldehyde
- «beta»-Methylcrotonaldehyde
- «beta»,«beta»-Dimethylacrolein
- «beta»,«beta»-Dimethylacrylic aldehyde
- «beta»-Methylcrotonaldehyde
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 856.90 | kJ/mol | NIST |
| BasG | 825.00 | kJ/mol | NIST |
| ΔfG° | -36.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -124.68 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 9.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.48 | kJ/mol | Joback Calculated Property |
| log10WS | -1.05 | Crippen Calculated Property | |
| logPoct/wat | 1.151 | Crippen Calculated Property | |
| McVol | 78.580 | ml/mol | McGowan Calculated Property |
| Pc | 4072.51 | kPa | Joback Calculated Property |
| Inp | [737.00; 800.00] |
|
|
| Inp | 748.40 | NIST | |
| Inp | 748.40 | NIST | |
| Inp | 783.30 | NIST | |
| Inp | Outlier 737.00 | NIST | |
| Inp | 800.00 | NIST | |
| Inp | 796.00 | NIST | |
| Inp | 758.00 | NIST | |
| Inp | 791.00 | NIST | |
| Inp | 753.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 791.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 790.00 | NIST | |
| Inp | 782.00 | NIST | |
| Inp | 790.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 753.00 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 791.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 782.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 778.00 | NIST | |
| Inp | 755.00 | NIST | |
| Inp | 788.00 | NIST | |
| Inp | 787.00 | NIST | |
| Inp | 784.00 | NIST | |
| Inp | 791.00 | NIST | |
| Inp | 781.00 | NIST | |
| Inp | 748.40 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 784.00 | NIST | |
| Inp | 796.00 | NIST | |
| I | [1189.00; 1236.00] |
|
|
| I | 1189.00 | NIST | |
| I | 1202.00 | NIST | |
| I | 1202.00 | NIST | |
| I | 1215.00 | NIST | |
| I | 1212.00 | NIST | |
| I | 1215.00 | NIST | |
| I | 1200.00 | NIST | |
| I | 1230.00 | NIST | |
| I | 1221.00 | NIST | |
| I | 1222.00 | NIST | |
| I | 1220.50 | NIST | |
| I | 1199.00 | NIST | |
| I | 1233.00 | NIST | |
| I | 1206.00 | NIST | |
| I | 1236.00 | NIST | |
| I | 1236.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1189.00 | NIST | |
| I | 1215.00 | NIST | |
| I | 1220.50 | NIST | |
| Tboil | 407.20 | K | NIST |
| Tc | 552.54 | K | Joback Calculated Property |
| Tfus | 169.07 | K | Joback Calculated Property |
| Vc | 0.314 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.05; 173.52] | J/mol×K | [366.50; 552.54] |
|
| Cp,gas | 130.05 | J/mol×K | 366.50 | Joback Calculated Property |
| Cp,gas | 138.26 | J/mol×K | 397.51 | Joback Calculated Property |
| Cp,gas | 146.07 | J/mol×K | 428.51 | Joback Calculated Property |
| Cp,gas | 153.48 | J/mol×K | 459.52 | Joback Calculated Property |
| Cp,gas | 160.51 | J/mol×K | 490.53 | Joback Calculated Property |
| Cp,gas | 167.19 | J/mol×K | 521.53 | Joback Calculated Property |
| Cp,gas | 173.52 | J/mol×K | 552.54 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [302.72; 432.67] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49139e+01 | |||
| Coefficient B | -3.63291e+03 | |||
| Coefficient C | -5.43380e+01 | |||
| Temperature range, min. | 302.72 | |||
| Temperature range, max. | 432.67 | |||
| Pvap | 1.33 | kPa | 302.72 | Calculated Property |
| Pvap | 2.98 | kPa | 317.16 | Calculated Property |
| Pvap | 6.12 | kPa | 331.60 | Calculated Property |
| Pvap | 11.70 | kPa | 346.04 | Calculated Property |
| Pvap | 21.05 | kPa | 360.48 | Calculated Property |
| Pvap | 35.93 | kPa | 374.91 | Calculated Property |
| Pvap | 58.55 | kPa | 389.35 | Calculated Property |
| Pvap | 91.65 | kPa | 403.79 | Calculated Property |
| Pvap | 138.44 | kPa | 418.23 | Calculated Property |
| Pvap | 202.64 | kPa | 432.67 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenal, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
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