- 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
- «alpha»-Ethylbutanal
- «alpha»-Ethylbutyraldehyde
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- 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).
- 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 |
|---|---|---|---|
| EA | 0.00 ± 0.00 | eV | NIST |
| ΔfG° | -102.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -258.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 10.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 35.28 | kJ/mol | Joback Calculated Property |
| IE | 9.54 | eV | NIST |
| log10WS | [-1.52; -1.52] |
|
|
| log10WS | -1.52 | Aq. Sol... | |
| log10WS | -1.52 | Estimat... | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3411.87 | kPa | Joback 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 | |
| I | [1004.00; 1040.30] |
|
|
| I | 1040.30 | NIST | |
| I | 1018.00 | NIST | |
| I | 1025.30 | NIST | |
| I | 1032.70 | NIST | |
| I | 1004.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1018.00 | NIST | |
| I | 1040.30 | NIST | |
| Tboil | 384.90 | K | Joback Calculated Property |
| Tc | 561.39 | K | Joback Calculated Property |
| 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 |
| Vc | 0.383 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.50; 234.32] | J/mol×K | [384.90; 561.39] |
|
| Cp,gas | 179.50 | J/mol×K | 384.90 | Joback Calculated Property |
| Cp,gas | 189.59 | J/mol×K | 414.32 | Joback Calculated Property |
| Cp,gas | 199.28 | J/mol×K | 443.73 | Joback Calculated Property |
| Cp,gas | 208.60 | J/mol×K | 473.15 | Joback Calculated Property |
| Cp,gas | 217.54 | J/mol×K | 502.56 | Joback Calculated Property |
| Cp,gas | 226.11 | J/mol×K | 531.98 | Joback Calculated Property |
| Cp,gas | 234.32 | J/mol×K | 561.39 | Joback Calculated Property |
| η | [0.0003084; 0.0070161] | Pa×s | [184.38; 384.90] |
|
| η | 0.0070161 | Pa×s | 184.38 | Joback Calculated Property |
| η | 0.0027952 | Pa×s | 217.80 | Joback Calculated Property |
| η | 0.0014226 | Pa×s | 251.22 | Joback Calculated Property |
| η | 0.0008484 | Pa×s | 284.64 | Joback Calculated Property |
| η | 0.0005641 | Pa×s | 318.06 | Joback Calculated Property |
| η | 0.0004053 | Pa×s | 351.48 | Joback Calculated Property |
| η | 0.0003084 | Pa×s | 384.90 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [294.62; 412.62] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility 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
property mean.