- InChI
- InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
- InChI Key
- LTNUSYNQZJZUSY-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CC(C)(C)CC=O
- Molecular Weight1
- 100.16
- CAS
- 2987-16-8
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -97.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -261.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 6.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 34.37 | kJ/mol | Joback Calculated Property |
| log10WS | -1.37 | Crippen Calculated Property | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3456.14 | kPa | Joback Calculated Property |
| Inp | 689.00 | NIST | |
| Tboil | 382.11 | K | Joback Calculated Property |
| Tc | 566.17 | K | Joback Calculated Property |
| Tfus | 201.80 | K | Joback Calculated Property |
| Vc | 0.378 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.97; 239.82] | J/mol×K | [382.11; 566.17] | 
|
| Cp,gas | 180.97 | J/mol×K | 382.11 | Joback Calculated Property |
| Cp,gas | 192.15 | J/mol×K | 412.79 | Joback Calculated Property |
| Cp,gas | 202.74 | J/mol×K | 443.46 | Joback Calculated Property |
| Cp,gas | 212.79 | J/mol×K | 474.14 | Joback Calculated Property |
| Cp,gas | 222.30 | J/mol×K | 504.82 | Joback Calculated Property |
| Cp,gas | 231.30 | J/mol×K | 535.49 | Joback Calculated Property |
| Cp,gas | 239.82 | J/mol×K | 566.17 | Joback Calculated Property |
| η | [0.0003588; 0.0076524] | Pa×s | [201.80; 382.11] |
|
| η | 0.0076524 | Pa×s | 201.80 | Joback Calculated Property |
| η | 0.0033020 | Pa×s | 231.85 | Joback Calculated Property |
| η | 0.0017279 | Pa×s | 261.90 | Joback Calculated Property |
| η | 0.0010332 | Pa×s | 291.96 | Joback Calculated Property |
| η | 0.0006800 | Pa×s | 322.01 | Joback Calculated Property |
| η | 0.0004807 | Pa×s | 352.06 | Joback Calculated Property |
| η | 0.0003588 | Pa×s | 382.11 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [289.66; 415.39] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49724e+01 | |||
| Coefficient B | -3.55037e+03 | |||
| Coefficient C | -4.78880e+01 | |||
| Temperature range, min. | 289.66 | |||
| Temperature range, max. | 415.39 | |||
| Pvap | 1.33 | kPa | 289.66 | Calculated Property |
| Pvap | 2.97 | kPa | 303.63 | Calculated Property |
| Pvap | 6.10 | kPa | 317.60 | Calculated Property |
| Pvap | 11.67 | kPa | 331.57 | Calculated Property |
| Pvap | 21.00 | kPa | 345.54 | Calculated Property |
| Pvap | 35.84 | kPa | 359.51 | Calculated Property |
| Pvap | 58.44 | kPa | 373.48 | Calculated Property |
| Pvap | 91.53 | kPa | 387.45 | Calculated Property |
| Pvap | 138.35 | kPa | 401.42 | Calculated Property |
| Pvap | 202.67 | kPa | 415.39 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,3-Dimethylbutanal.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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