- InChI
- InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
- InChI Key
- UNNGUFMVYQJGTD-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CCC(C=O)CC
- Molecular Weight1
- 100.16
- CAS
- 97-96-1
- Other Names
-
- (C2H5)2CHCHO
- 2-Ethylbutanal
- 2-Ethylbutyraldehyde
- 2-Ethylbutyric aldehyde
- 2-Ethylbutyric aledhyde
- 3-Formylpentane
- Aldehyde 2-ethylbutyrique
- Butyraldehyde, 2-ethyl-
- Diethylacetaldehyde
- NSC 6757
- UN 1178
- «alpha»-Ethylbutanal
- «alpha»-Ethylbutyraldehyde
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| EA | 0.00 ± 0.00 | eV | NIST |
| ΔfusH° | 10.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.54 | eV | NIST |
| log10WS | [-1.52; -1.52] |
|
|
| log10WS | -1.52 | Aq. Solubility Prediction | |
| log10WS | -1.52 | Estimated Solubility | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Inp | [740.26; 773.00] |
|
|
| Inp | 748.85 | NIST | |
| Inp | 740.26 | NIST | |
| Inp | 742.07 | NIST | |
| Inp | 743.96 | NIST | |
| Inp | 746.25 | NIST | |
| Inp | 749.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | 744.00 | NIST | |
| Inp | 746.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | Outlier 773.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | 742.00 | NIST | |
| Inp | 762.00 | NIST | |
| Ip | [1004.00; 1040.30] |
|
|
| Ip | 1040.30 | NIST | |
| Ip | 1018.00 | NIST | |
| Ip | 1025.30 | NIST | |
| Ip | 1032.70 | NIST | |
| Ip | 1004.00 | NIST | |
| Ip | 1007.00 | NIST | |
| Ip | 1018.00 | NIST | |
| Ip | 1040.30 | NIST | |
| Tboil | [387.65; 391.15] | K |
|
| Tboil | 390.20 | K | NIST |
| Tboil | 389.85 | K | NIST |
| Tboil | 388.15 ± 3.00 | K | NIST |
| Tboil | 390.00 ± 3.00 | K | NIST |
| Tboil | 391.15 ± 3.00 | K | NIST |
| Tboil | 387.65 ± 3.00 | K | NIST |
| Tboil | 388.70 ± 3.00 | K | NIST |
| Tboil | 391.15 ± 3.00 | K | NIST |
| Tboil | 390.15 ± 3.00 | K | NIST |
| Tfus | [184.00; 184.15] | K |
|
| Tfus | 184.15 | K | NIST |
| Tfus | 184.00 ± 4.00 | K | NIST |
| Tfus | 184.00 ± 5.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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 | [137.36; 320.19] | 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 | 7.15200e+00 | |||
| Coefficient B | 5.54240e-01 | |||
| Coefficient C | -2.98800e-04 | |||
| Coefficient D | 5.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 137.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 196.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 221.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 243.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 280.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 295.75 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 320.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0070919; 0.0002903] | Pa×s | [184.05; 393.18] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.09572e+01 | |||
| Coefficient B | 1.10585e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 184.05 | |||
| Temperature range, max. | 393.18 | |||
| η | 0.0070919 | Pa×s | 184.05 | Calculated Property |
| η | 0.0036162 | Pa×s | 207.29 | Calculated Property |
| η | 0.0021121 | Pa×s | 230.52 | Calculated Property |
| η | 0.0013612 | Pa×s | 253.76 | Calculated Property |
| η | 0.0009444 | Pa×s | 277.00 | Calculated Property |
| η | 0.0006934 | Pa×s | 300.23 | Calculated Property |
| η | 0.0005322 | Pa×s | 323.47 | Calculated Property |
| η | 0.0004232 | Pa×s | 346.71 | Calculated Property |
| η | 0.0003464 | Pa×s | 369.94 | Calculated Property |
| η | 0.0002903 | Pa×s | 393.18 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [294.62; 412.62] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57429e+01 | |||
| Coefficient B | -3.78669e+03 | |||
| Coefficient C | -4.96120e+01 | |||
| Temperature range, min. | 294.62 | |||
| Temperature range, max. | 412.62 | |||
| Pvap | 1.33 | kPa | 294.62 | Calculated Property |
| Pvap | 2.92 | kPa | 307.73 | Calculated Property |
| Pvap | 5.94 | kPa | 320.84 | Calculated Property |
| Pvap | 11.31 | kPa | 333.95 | Calculated Property |
| Pvap | 20.34 | kPa | 347.06 | Calculated Property |
| Pvap | 34.81 | kPa | 360.18 | Calculated Property |
| Pvap | 57.05 | kPa | 373.29 | Calculated Property |
| Pvap | 89.96 | kPa | 386.40 | Calculated Property |
| Pvap | 137.09 | kPa | 399.51 | Calculated Property |
| Pvap | 202.66 | kPa | 412.62 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanal, 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
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.