- InChI
- InChI=1S/C6H12O/c1-4-6(2,3)5-7/h5H,4H2,1-3H3
- InChI Key
- QYPLKDUOPJZROX-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CCC(C)(C)C=O
- Molecular Weight1
- 100.16
- CAS
- 2094-75-9
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 6.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Tboil | [376.15; 378.40] | K |
|
| Tboil | 376.15 ± 3.00 | K | NIST |
| Tboil | 378.40 ± 1.50 | K | NIST |
| Tboil | 377.15 ± 2.00 | K | NIST |
| Tfus | 209.70 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.05; 239.90] | J/mol×K | [382.31; 566.47] |
|
| Cp,gas | 181.05 | J/mol×K | 382.31 | Joback Calculated Property |
| Cp,gas | 192.22 | J/mol×K | 413.00 | Joback Calculated Property |
| Cp,gas | 202.82 | J/mol×K | 443.70 | Joback Calculated Property |
| Cp,gas | 212.87 | J/mol×K | 474.39 | Joback Calculated Property |
| Cp,gas | 222.38 | J/mol×K | 505.08 | Joback Calculated Property |
| Cp,gas | 231.38 | J/mol×K | 535.77 | Joback Calculated Property |
| Cp,gas | 239.90 | J/mol×K | 566.47 | Joback Calculated Property |
| η | [0.0003582; 0.0076524] | Pa×s | [201.80; 382.31] |
|
| η | 0.0076524 | Pa×s | 201.80 | Joback Calculated Property |
| η | 0.0032993 | Pa×s | 231.88 | Joback Calculated Property |
| η | 0.0017257 | Pa×s | 261.97 | Joback Calculated Property |
| η | 0.0010316 | Pa×s | 292.05 | Joback Calculated Property |
| η | 0.0006789 | Pa×s | 322.14 | Joback Calculated Property |
| η | 0.0004798 | Pa×s | 352.22 | Joback Calculated Property |
| η | 0.0003582 | Pa×s | 382.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanal, 2,2-dimethyl-.
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
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.
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