- InChI
- InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3
- InChI Key
- UIQGEWJEWJMQSL-UHFFFAOYSA-N
- Formula
- C9H18O
- SMILES
- CC(C)(C)C(=O)C(C)(C)C
- Molecular Weight1
- 142.24
- CAS
- 815-24-7
- Other Names
-
- (t-C4H9)2CO
- 2,2,4,4-Tetramethyl-3-pentanone
- 2,2,4,4-Tetramethyl-pentan-3-one
- Di-tert-butyl ketone
- Hexamethylacetone
- Pivalone
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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.
- 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 | 861.30 | kJ/mol | NIST |
| BasG | 831.50 | kJ/mol | NIST |
| ΔcH°liquid | -5722.90 ± 1.10 | kJ/mol | NIST |
| ΔfG° | -98.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -345.80 ± 1.20 | kJ/mol | NIST |
| ΔfH°liquid | -391.20 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 5.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [45.35; 45.50] | kJ/mol |
|
| ΔvapH° | 45.50 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 45.35 ± 0.09 | kJ/mol | NIST |
| ΔvapH° | 45.40 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 45.40 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 45.40 ± 0.08 | kJ/mol | NIST |
| IE | [8.65; 8.79] | eV |
|
| IE | 8.67 ± 0.02 | eV | NIST |
| IE | 8.67 ± 0.01 | eV | NIST |
| IE | 8.79 ± 0.05 | eV | NIST |
| IE | 8.71 ± 0.02 | eV | NIST |
| IE | 8.65 ± 0.03 | eV | NIST |
| log10WS | -2.39 | Crippen Calculated Property | |
| logPoct/wat | 2.648 | Crippen Calculated Property | |
| McVol | 139.240 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| Inp | [900.00; 955.00] |
|
|
| Inp | 900.00 | NIST | |
| Inp | 916.70 | NIST | |
| Inp | 930.00 | NIST | |
| Inp | 900.00 | NIST | |
| Inp | 955.00 | NIST | |
| Inp | 916.70 | NIST | |
| Tboil | 452.73 | K | Joback Calculated Property |
| Tc | 649.78 | K | Joback Calculated Property |
| Tfus | 247.91 ± 0.10 | K | NIST |
| Vc | 0.523 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [302.55; 385.96] | J/mol×K | [452.73; 649.78] |
|
| Cp,gas | 302.55 | J/mol×K | 452.73 | Joback Calculated Property |
| Cp,gas | 318.74 | J/mol×K | 485.57 | Joback Calculated Property |
| Cp,gas | 333.95 | J/mol×K | 518.41 | Joback Calculated Property |
| Cp,gas | 348.22 | J/mol×K | 551.25 | Joback Calculated Property |
| Cp,gas | 361.62 | J/mol×K | 584.10 | Joback Calculated Property |
| Cp,gas | 374.18 | J/mol×K | 616.94 | Joback Calculated Property |
| Cp,gas | 385.96 | J/mol×K | 649.78 | Joback Calculated Property |
| η | [0.0002944; 0.0097546] | Pa×s | [245.96; 452.73] |
|
| η | 0.0097546 | Pa×s | 245.96 | Joback Calculated Property |
| η | 0.0038032 | Pa×s | 280.42 | Joback Calculated Property |
| η | 0.0018223 | Pa×s | 314.88 | Joback Calculated Property |
| η | 0.0010096 | Pa×s | 349.35 | Joback Calculated Property |
| η | 0.0006219 | Pa×s | 383.81 | Joback Calculated Property |
| η | 0.0004149 | Pa×s | 418.27 | Joback Calculated Property |
| η | 0.0002944 | Pa×s | 452.73 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [317.62; 451.07] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50349e+01 | |||
| Coefficient B | -3.80892e+03 | |||
| Coefficient C | -5.93420e+01 | |||
| Temperature range, min. | 317.62 | |||
| Temperature range, max. | 451.07 | |||
| Pvap | 1.33 | kPa | 317.62 | Calculated Property |
| Pvap | 2.97 | kPa | 332.45 | Calculated Property |
| Pvap | 6.09 | kPa | 347.28 | Calculated Property |
| Pvap | 11.64 | kPa | 362.10 | Calculated Property |
| Pvap | 20.94 | kPa | 376.93 | Calculated Property |
| Pvap | 35.76 | kPa | 391.76 | Calculated Property |
| Pvap | 58.32 | kPa | 406.59 | Calculated Property |
| Pvap | 91.39 | kPa | 421.41 | Calculated Property |
| Pvap | 138.25 | kPa | 436.24 | Calculated Property |
| Pvap | 202.67 | kPa | 451.07 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanone, 2,2,4,4-tetramethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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