- InChI
- InChI=1S/C8H16O/c1-5-6-8(3,4)7(2)9/h5-6H2,1-4H3
- InChI Key
- LJZPWSZYYTUCDP-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CCCC(C)(C)C(C)=O
- Molecular Weight1
- 128.21
- CAS
- 26118-38-7
- Other Names
-
- 3,3-dimethyl-2-hexanone
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3681 | Relay (1.0) Calculated Property | |
| ΔfG° | -109.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -329.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.402 | Crippen Calculated Property | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2758.46 | kPa | Joback Calculated Property |
| Tboil | 423.61 | K | Relay (1.0) Calculated Property |
| Tc | 616.46 | K | Relay (1.0) Calculated Property |
| Tfus | 220.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.448 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [174.66; 422.54] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.14980e+01 | |||
| Coefficient B | 8.61680e-01 | |||
| Coefficient C | -5.64500e-04 | |||
| Coefficient D | 1.46860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 174.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 258.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 292.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 322.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 348.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 371.19 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 390.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 407.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 422.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0068051; 0.0003056] | Pa×s | [232.27; 434.06] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.16653e+01 | |||
| Coefficient B | 1.55045e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 232.27 | |||
| Temperature range, max. | 434.06 | |||
| η | 0.0068051 | Pa×s | 232.27 | Calculated Property |
| η | 0.0037812 | Pa×s | 254.69 | Calculated Property |
| η | 0.0023106 | Pa×s | 277.11 | Calculated Property |
| η | 0.0015200 | Pa×s | 299.53 | Calculated Property |
| η | 0.0010599 | Pa×s | 321.95 | Calculated Property |
| η | 0.0007747 | Pa×s | 344.37 | Calculated Property |
| η | 0.0005883 | Pa×s | 366.80 | Calculated Property |
| η | 0.0004612 | Pa×s | 389.22 | Calculated Property |
| η | 0.0003712 | Pa×s | 411.64 | Calculated Property |
| η | 0.0003056 | Pa×s | 434.06 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [315.94; 466.22] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.39088e+01 | |||
| Coefficient B | -3.50314e+03 | |||
| Coefficient C | -5.87580e+01 | |||
| Temperature range, min. | 315.94 | |||
| Temperature range, max. | 466.22 | |||
| Pvap | 1.33 | kPa | 315.94 | Calculated Property |
| Pvap | 3.06 | kPa | 332.64 | Calculated Property |
| Pvap | 6.38 | kPa | 349.34 | Calculated Property |
| Pvap | 12.28 | kPa | 366.03 | Calculated Property |
| Pvap | 22.10 | kPa | 382.73 | Calculated Property |
| Pvap | 37.55 | kPa | 399.43 | Calculated Property |
| Pvap | 60.72 | kPa | 416.13 | Calculated Property |
| Pvap | 94.05 | kPa | 432.82 | Calculated Property |
| Pvap | 140.33 | kPa | 449.52 | Calculated Property |
| Pvap | 202.63 | kPa | 466.22 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexanone, 3,3-dimethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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