- InChI
- InChI=1S/C8H16O/c1-6(2)7(9)8(3,4)5/h6H,1-5H3
- InChI Key
- OVCHQRXVZXVQNQ-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CC(C)C(=O)C(C)(C)C
- Molecular Weight1
- 128.21
- CAS
- 5857-36-3
- Other Names
-
- 3-Pentanone, 2,2,4-trimethyl-
- Isopropyl tert-butyl ketone
- Pentamethylacetone
- tert-Butyl isopropyl ketone
- tert-C4H9CO(iso-C3H7)
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 856.90 | kJ/mol | NIST |
| BasG | 825.00 | kJ/mol | NIST |
| ΔcH°liquid | -5053.20 ± 1.20 | kJ/mol | NIST |
| ΔfG° | -112.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -338.30 ± 1.20 | kJ/mol | NIST |
| ΔfH°liquid | -381.60 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 7.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [43.30; 43.30] | kJ/mol |
|
| ΔvapH° | 43.30 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 43.30 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 43.30 ± 0.10 | kJ/mol | NIST |
| IE | 8.80 ± 0.01 | eV | NIST |
| log10WS | -1.97 | Crippen Calculated Property | |
| logPoct/wat | 2.258 | Crippen Calculated Property | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2781.78 | kPa | Joback Calculated Property |
| Tboil | [399.34; 409.40] | K |
|
| Tboil | 409.00 ± 2.00 | K | NIST |
| Tboil | 406.00 ± 4.00 | K | NIST |
| Tboil | 409.40 ± 2.00 | K | NIST |
| Tboil | Outlier 399.34 ± 0.10 | K | NIST |
| Tboil | 408.00 ± 5.00 | K | NIST |
| Tboil | 407.00 ± 2.00 | K | NIST |
| Tboil | 407.00 ± 2.00 | K | NIST |
| Tboil | 408.00 ± 3.00 | K | NIST |
| Tboil | 407.00 ± 3.00 | K | NIST |
| Tc | 623.69 | K | Joback Calculated Property |
| Tfus | 244.13 ± 0.10 | K | NIST |
| Vc | 0.472 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [257.77; 332.61] | J/mol×K | [432.64; 623.69] |
|
| Cp,gas | 257.77 | J/mol×K | 432.64 | Joback Calculated Property |
| Cp,gas | 271.99 | J/mol×K | 464.48 | Joback Calculated Property |
| Cp,gas | 285.48 | J/mol×K | 496.32 | Joback Calculated Property |
| Cp,gas | 298.26 | J/mol×K | 528.17 | Joback Calculated Property |
| Cp,gas | 310.35 | J/mol×K | 560.01 | Joback Calculated Property |
| Cp,gas | 321.79 | J/mol×K | 591.85 | Joback Calculated Property |
| Cp,gas | 332.61 | J/mol×K | 623.69 | Joback Calculated Property |
| η | [0.0002951; 0.0112300] | Pa×s | [217.27; 432.64] |
|
| η | 0.0112300 | Pa×s | 217.27 | Joback Calculated Property |
| η | 0.0039833 | Pa×s | 253.16 | Joback Calculated Property |
| η | 0.0018277 | Pa×s | 289.06 | Joback Calculated Property |
| η | 0.0009961 | Pa×s | 324.95 | Joback Calculated Property |
| η | 0.0006126 | Pa×s | 360.85 | Joback Calculated Property |
| η | 0.0004114 | Pa×s | 396.75 | Joback Calculated Property |
| η | 0.0002951 | Pa×s | 432.64 | Joback Calculated Property |
| ΔvapH | 55.70 | kJ/mol | 347.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 332.70 | K | 6.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [304.10; 431.91] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51172e+01 | |||
| Coefficient B | -3.69933e+03 | |||
| Coefficient C | -5.46430e+01 | |||
| Temperature range, min. | 304.10 | |||
| Temperature range, max. | 431.91 | |||
| Pvap | 1.33 | kPa | 304.10 | Calculated Property |
| Pvap | 2.96 | kPa | 318.30 | Calculated Property |
| Pvap | 6.07 | kPa | 332.50 | Calculated Property |
| Pvap | 11.60 | kPa | 346.70 | Calculated Property |
| Pvap | 20.87 | kPa | 360.90 | Calculated Property |
| Pvap | 35.64 | kPa | 375.11 | Calculated Property |
| Pvap | 58.17 | kPa | 389.31 | Calculated Property |
| Pvap | 91.22 | kPa | 403.51 | Calculated Property |
| Pvap | 138.11 | kPa | 417.71 | Calculated Property |
| Pvap | 202.67 | kPa | 431.91 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,2,4-Trimethyl-3-pentanone.
Sources
- Crippen Method
- Crippen Method
- Joback 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
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