- InChI
- InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
- InChI Key
- PJGSXYOJTGTZAV-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CC(=O)C(C)(C)C
- Molecular Weight1
- 100.16
- CAS
- 75-97-8
- Other Names
-
- .alpha.,.alpha.,.alpha.-trimethylacetone
- 1,1,1-Trimethylacetone
- 1,1-Dimethylethyl methyl ketone
- 2,2-Dimethyl-3-butanone
- 2,2-Dimethylbutanone
- 3,3-Dimethyl-butan-2-one
- 3,3-Dimethylbutanone
- 3,3-dimethyl-2-butanone
- 3,3-dimethylbutanone-2
- Ketone, t-butyl methyl
- Ketone, tert-butyl methyl
- Methyl t-butyl ketone
- NSC 935
- Pinacolin
- Pinacoline
- Pinakolin
- methyl tert-butyl ketone
- pinacolone
- t-Butyl methyl ketone
- tert-C4H9COCH3
- tert-butyl methyl ketone
- ω : Acentric Factor.
- 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).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Ptriple : Triple Point Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- λgas : Gas thermal conductivity (W/m×K).
- λliquid : Liquid thermal conductivity (W/m×K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- UQi : UNIQUAC Qi Parameter.
- URi : UNIQUAC Ri Parameter.
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | [0.2882; 0.3273] |
|
|
| ω | 0.2882 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.3273 | ChemSep v8.3 pure component data Compiled value | |
| PAff | 840.10 | kJ/mol | NIST |
| BasG | [808.20; 810.00] | kJ/mol |
|
| BasG | 808.20 | kJ/mol | NIST |
| BasG | 810.00 ± 0.40 | kJ/mol | NIST |
| BasG | 809.60 | kJ/mol | NIST |
| ΔcH°liquid | -3747.49 ± 0.81 | kJ/mol | NIST |
| μ | 2.81 | debye | ChemSep v8.3 pure component data Compiled value |
| ΔfG° | -130.70 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | [-290.67; -290.50] | kJ/mol |
|
| ΔfH°gas | -290.50 | kJ/mol | ChemSep v8.3 pure component data Compiled value |
| ΔfH°gas | -290.67 ± 0.88 | kJ/mol | NIST |
| ΔfH°liquid | -328.54 ± 0.28 | kJ/mol | NIST |
| ΔfusH° | 5.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [37.87; 38.30] | kJ/mol |
|
| ΔvapH° | 38.00 | kJ/mol | NIST |
| ΔvapH° | 38.30 | kJ/mol | NIST |
| ΔvapH° | 37.87 ± 0.08 | kJ/mol | NIST |
| ΔvapH° | 37.90 ± 0.10 | kJ/mol | NIST |
| IE | [8.88; 9.40] | eV |
|
| IE | 9.14 ± 0.03 | eV | NIST |
| IE | Outlier 9.40 | eV | NIST |
| IE | 9.12 ± 0.01 | eV | NIST |
| IE | 9.17 ± 0.06 | eV | NIST |
| IE | 9.11 ± 0.01 | eV | NIST |
| IE | 9.24 | eV | NIST |
| IE | Outlier 8.88 ± 0.04 | eV | NIST |
| IE | 9.14 ± 0.01 | eV | NIST |
| IE | 9.17 ± 0.03 | eV | NIST |
| IE | 9.18 ± 0.03 | eV | NIST |
| IE | 9.21 | eV | NIST |
| log10WS | [-0.72; -0.72] |
|
|
| log10WS | -0.72 | Aq. Solubility Prediction | |
| log10WS | -0.72 | Estimated Solubility | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | [3430.00; 3470.00] | kPa |
|
| Pc | 3430.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Pc | 3470.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 3470.00 | kPa | ChemSep v8.3 pure component data Compiled value |
| Ptriple | 0.01 | kPa | ChemSep v8.3 pure component data Compiled value |
| Inp | [665.00; 705.00] |
|
|
| Inp | 693.10 | NIST | |
| Inp | 697.44 | NIST | |
| Inp | 690.48 | NIST | |
| Inp | 691.81 | NIST | |
| Inp | 693.30 | NIST | |
| Inp | 695.47 | NIST | |
| Inp | 697.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 693.00 | NIST | |
| Inp | 696.00 | NIST | |
| Inp | 698.00 | NIST | |
| Inp | 675.00 | NIST | |
| Inp | 685.00 | NIST | |
| Inp | 672.00 | NIST | |
| Inp | Outlier 665.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 681.00 | NIST | |
| Inp | 705.00 | NIST | |
| Inp | Outlier 665.00 | NIST | |
| Inp | 693.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 695.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 693.00 | NIST | |
| Inp | 705.00 | NIST | |
| Inp | 698.00 | NIST | |
| Inp | Outlier 665.00 | NIST | |
| Inp | 692.00 | NIST | |
| Inp | 693.10 | NIST | |
| Inp | 695.47 | NIST | |
| Inp | 698.00 | NIST | |
| Ip | [949.00; 986.30] |
|
|
| Ip | 986.30 | NIST | |
| Ip | 986.30 | NIST | |
| Ip | 968.50 | NIST | |
| Ip | 974.30 | NIST | |
| Ip | 980.20 | NIST | |
| Ip | 978.00 | NIST | |
| Ip | 978.00 | NIST | |
| Ip | 949.00 | NIST | |
| Ip | 978.00 | NIST | |
| Ip | 968.00 | NIST | |
| Ip | 960.00 | NIST | |
| Ip | 978.00 | NIST | |
| Ip | 949.00 | NIST | |
| S°liquid | 282.40 | J/mol×K | NIST |
| Tboil | [363.15; 447.50] | K |
|
| Tboil | 379.45 | K | ChemSep v8.3 pure component data Compiled value |
| Tboil | 379.20 | K | NIST |
| Tboil | 379.30 | K | NIST |
| Tboil | 378.63 ± 0.20 | K | NIST |
| Tboil | 379.20 ± 0.50 | K | NIST |
| Tboil | 379.40 ± 0.50 | K | NIST |
| Tboil | 379.00 ± 0.30 | K | NIST |
| Tboil | 378.35 ± 0.50 | K | NIST |
| Tboil | 378.65 ± 0.50 | K | NIST |
| Tboil | 377.00 ± 2.00 | K | NIST |
| Tboil | 363.15 | K | NIST |
| Tboil | 399.15 ± 0.50 | K | NIST |
| Tboil | 383.40 ± 5.00 | K | NIST |
| Tboil | 378.90 ± 0.50 | K | NIST |
| Tboil | 378.15 ± 1.00 | K | NIST |
| Tboil | 379.35 ± 0.50 | K | NIST |
| Tboil | 378.15 ± 2.00 | K | NIST |
| Tboil | 378.15 ± 1.00 | K | NIST |
| Tboil | 379.35 ± 0.50 | K | NIST |
| Tboil | 379.65 ± 0.50 | K | NIST |
| Tboil | 378.75 ± 1.00 | K | NIST |
| Tboil | 378.65 ± 0.50 | K | NIST |
| Tboil | 379.20 ± 0.50 | K | NIST |
| Tboil | 379.15 ± 1.50 | K | NIST |
| Tboil | 379.65 ± 0.30 | K | NIST |
| Tboil | 378.65 ± 2.00 | K | NIST |
| Tboil | 378.85 ± 1.00 | K | NIST |
| Tboil | 376.15 ± 5.00 | K | NIST |
| Tboil | 379.00 ± 2.50 | K | NIST |
| Tboil | Outlier 447.50 ± 0.30 | K | NIST |
| Tboil | 377.15 ± 2.00 | K | NIST |
| Tboil | 378.15 ± 3.00 | K | NIST |
| Tboil | 379.40 ± 1.00 | K | NIST |
| Tboil | 377.65 ± 1.00 | K | NIST |
| Tboil | 378.95 ± 1.00 | K | NIST |
| Tboil | 379.30 ± 1.00 | K | NIST |
| Tboil | 378.15 ± 1.00 | K | NIST |
| Tboil | 379.15 ± 0.50 | K | NIST |
| Tboil | 378.15 ± 1.00 | K | NIST |
| Tc | [562.90; 571.50] | K |
|
| Tc | 570.90 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 571.50 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 567.00 | K | ChemSep v8.3 pure component data Compiled value |
| Tc | 562.90 | K | NIST |
| Tfus | [220.65; 223.40] | K |
|
| Tfus | 220.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 221.15 | K | ChemSep v8.3 pure component data Compiled value |
| Tfus | 220.65 | K | Aq. Solubility Prediction |
| Tfus | 220.65 ± 0.50 | K | NIST |
| Tfus | Outlier 223.40 ± 2.00 | K | NIST |
| Tfus | 220.65 ± 0.50 | K | NIST |
| Ttriple | [221.15; 221.74] | K |
|
| Ttriple | 221.15 | K | ChemSep v8.3 pure component data Compiled value |
| Ttriple | 221.74 ± 0.05 | K | NIST |
| Ttriple | 221.74 ± 0.05 | K | NIST |
| UQi | 4.03 | ChemSep v8.3 pure component data Compiled value | |
| URi | 4.60 | ChemSep v8.3 pure component data Compiled value | |
| Vc | [0.368; 0.382] | m3/kmol |
|
| Vc | 0.382 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Vc | 0.371 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.368 | m3/kmol | ChemSep v8.3 pure component data Compiled value |
| Zc | [0.2610000; 0.2760000] |
|
|
| Zc | 0.2760000 | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value | |
| Zc | 0.2610000 | ChemSep v8.3 pure component data Compiled value | |
| Zra | 0.26 | ChemSep v8.3 pure component data Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.00; 189.16] | J/mol×K | [385.67; 410.70] |
|
| Cp,gas | 182.00 ± 0.27 | J/mol×K | 385.67 | NIST |
| Cp,gas | 183.97 ± 0.28 | J/mol×K | 392.13 | NIST |
| Cp,gas | 185.98 ± 0.28 | J/mol×K | 399.53 | NIST |
| Cp,gas | 187.61 ± 0.28 | J/mol×K | 405.07 | NIST |
| Cp,gas | 189.16 ± 0.28 | J/mol×K | 410.70 | NIST |
| Cp,liquid | [206.90; 207.30] | J/mol×K | [298.15; 298.15] |
|
| Cp,liquid | 206.90 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 207.30 | J/mol×K | 298.15 | NIST |
| ΔfusH | [11.33; 11.34] | kJ/mol | [221.70; 221.74] |
|
| ΔfusH | 11.34 | kJ/mol | 221.70 | NIST |
| ΔfusH | 11.34 | kJ/mol | 221.70 | NIST |
| ΔfusH | 11.33 | kJ/mol | 221.74 | NIST |
| ΔfusH | 11.33 | kJ/mol | 221.74 | NIST |
| ΔvapH | [33.10; 50.78] | kJ/mol | [308.00; 529.00] |
|
| ΔvapH | 37.80 ± 0.10 | kJ/mol | 308.00 | NIST |
| ΔvapH | 37.50 ± 0.10 | kJ/mol | 313.00 | NIST |
| ΔvapH | 36.90 ± 0.10 | kJ/mol | 323.00 | NIST |
| ΔvapH | 36.70 ± 0.10 | kJ/mol | 328.00 | NIST |
| ΔvapH | 35.80 ± 0.10 | kJ/mol | 338.00 | NIST |
| ΔvapH | 36.10 | kJ/mol | 338.00 | NIST |
| ΔvapH | 35.40 ± 0.10 | kJ/mol | 343.00 | NIST |
| ΔvapH | 38.30 | kJ/mol | 345.50 | NIST |
| ΔvapH | 36.90 | kJ/mol | 346.00 | NIST |
| ΔvapH | 35.00 ± 0.10 | kJ/mol | 348.00 | NIST |
| ΔvapH | 33.39 | kJ/mol | 379.30 | NIST |
| ΔvapH | 34.90 | kJ/mol | 381.50 | NIST |
| ΔvapH | 50.78 | kJ/mol | 441.40 | NIST |
| ΔvapH | 33.80 | kJ/mol | 452.50 | NIST |
| ΔvapH | 33.10 | kJ/mol | 529.00 | NIST |
| ΔfusS | [51.04; 51.10] | J/mol×K | [221.70; 221.74] |
|
| ΔfusS | 51.04 | J/mol×K | 221.70 | NIST |
| ΔfusS | 51.10 | J/mol×K | 221.74 | NIST |
| ΔfusS | 51.10 | J/mol×K | 221.74 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [132.21; 343.34] | J/mol×K | [273.00; 1200.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.04260e+02 | |||
| Coefficient B | -8.66950e+02 | |||
| Coefficient C | 6.66424e+00 | |||
| Coefficient D | -6.36070e-04 | |||
| Coefficient E | 2.07160e-07 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1200.00 | |||
| Cp,gas | 132.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 167.61 | J/mol×K | 376.00 | Calculated Property |
| Cp,gas | 203.46 | J/mol×K | 479.00 | Calculated Property |
| Cp,gas | 235.18 | J/mol×K | 582.00 | Calculated Property |
| Cp,gas | 261.87 | J/mol×K | 685.00 | Calculated Property |
| Cp,gas | 283.99 | J/mol×K | 788.00 | Calculated Property |
| Cp,gas | 302.40 | J/mol×K | 891.00 | Calculated Property |
| Cp,gas | 317.94 | J/mol×K | 994.00 | Calculated Property |
| Cp,gas | 331.38 | J/mol×K | 1097.00 | Calculated Property |
| Cp,gas | 343.34 | J/mol×K | 1200.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [186.68; 274.88] | J/mol×K | [190.00; 450.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K | |||
| Coefficient A | 1.54180e+02 | |||
| Coefficient B | 1.95770e+02 | |||
| Coefficient C | 8.07445e-01 | |||
| Coefficient D | 9.20360e-03 | |||
| Coefficient E | -2.91770e-06 | |||
| Temperature range, min. | 190.00 | |||
| Temperature range, max. | 450.00 | |||
| Cp,liquid | 186.68 | J/mol×K | 190.00 | Calculated Property |
| Cp,liquid | 189.93 | J/mol×K | 218.89 | Calculated Property |
| Cp,liquid | 194.58 | J/mol×K | 247.78 | Calculated Property |
| Cp,liquid | 200.61 | J/mol×K | 276.67 | Calculated Property |
| Cp,liquid | 208.12 | J/mol×K | 305.56 | Calculated Property |
| Cp,liquid | 217.27 | J/mol×K | 334.44 | Calculated Property |
| Cp,liquid | 228.25 | J/mol×K | 363.33 | Calculated Property |
| Cp,liquid | 241.33 | J/mol×K | 392.22 | Calculated Property |
| Cp,liquid | 256.76 | J/mol×K | 421.11 | Calculated Property |
| Cp,liquid | 274.88 | J/mol×K | 450.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024813; 0.0001418] | Pa×s | [221.15; 473.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.92540e+01 | |||
| Coefficient B | 1.37320e+03 | |||
| Coefficient C | 1.33460e+00 | |||
| Coefficient D | -3.26410e-06 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 473.00 | |||
| η | 0.0024813 | Pa×s | 221.15 | Calculated Property |
| η | 0.0013873 | Pa×s | 249.13 | Calculated Property |
| η | 0.0008735 | Pa×s | 277.12 | Calculated Property |
| η | 0.0005978 | Pa×s | 305.10 | Calculated Property |
| η | 0.0004344 | Pa×s | 333.08 | Calculated Property |
| η | 0.0003299 | Pa×s | 361.07 | Calculated Property |
| η | 0.0002588 | Pa×s | 389.05 | Calculated Property |
| η | 0.0002082 | Pa×s | 417.03 | Calculated Property |
| η | 0.0001706 | Pa×s | 445.02 | Calculated Property |
| η | 0.0001418 | Pa×s | 473.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [42.08; 7.10] | kJ/mol | [221.15; 564.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K | |||
| Coefficient A | 5.01630e+01 | |||
| Coefficient B | 3.64160e-01 | |||
| Coefficient C | -1.06540e-01 | |||
| Coefficient D | 2.79360e-01 | |||
| Coefficient E | -1.64140e-01 | |||
| Critical temperature, Tc (K) | 5.67000e+02 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 564.00 | |||
| ΔvapH | 42.08 | kJ/mol | 221.15 | Calculated Property |
| ΔvapH | 40.30 | kJ/mol | 259.24 | Calculated Property |
| ΔvapH | 38.35 | kJ/mol | 297.34 | Calculated Property |
| ΔvapH | 36.18 | kJ/mol | 335.43 | Calculated Property |
| ΔvapH | 33.76 | kJ/mol | 373.53 | Calculated Property |
| ΔvapH | 31.02 | kJ/mol | 411.62 | Calculated Property |
| ΔvapH | 27.85 | kJ/mol | 449.72 | Calculated Property |
| ΔvapH | 23.99 | kJ/mol | 487.81 | Calculated Property |
| ΔvapH | 18.76 | kJ/mol | 525.91 | Calculated Property |
| ΔvapH | 7.10 | kJ/mol | 564.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [293.37; 407.54] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.59883e+01 | |||
| Coefficient B | -3.80943e+03 | |||
| Coefficient C | -5.07410e+01 | |||
| Temperature range, min. | 293.37 | |||
| Temperature range, max. | 407.54 | |||
| Pvap | 1.33 | kPa | 293.37 | Calculated Property |
| Pvap | 2.91 | kPa | 306.06 | Calculated Property |
| Pvap | 5.89 | kPa | 318.74 | Calculated Property |
| Pvap | 11.21 | kPa | 331.43 | Calculated Property |
| Pvap | 20.15 | kPa | 344.11 | Calculated Property |
| Pvap | 34.52 | kPa | 356.80 | Calculated Property |
| Pvap | 56.65 | kPa | 369.48 | Calculated Property |
| Pvap | 89.50 | kPa | 382.17 | Calculated Property |
| Pvap | 136.73 | kPa | 394.85 | Calculated Property |
| Pvap | 202.67 | kPa | 407.54 | Calculated Property |
| Pvap | [0.01; 3388.17] | kPa | [221.15; 565.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K | |||
| Coefficient A | 8.65800e+01 | |||
| Coefficient B | -7.38526e+03 | |||
| Coefficient C | -1.07144e+01 | |||
| Coefficient D | 7.87811e-06 | |||
| Coefficient E | 2.00000e+00 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 565.00 | |||
| Pvap | 0.01 | kPa | 221.15 | Calculated Property |
| Pvap | 0.40 | kPa | 259.36 | Calculated Property |
| Pvap | 4.19 | kPa | 297.56 | Calculated Property |
| Pvap | 23.41 | kPa | 335.77 | Calculated Property |
| Pvap | 86.43 | kPa | 373.97 | Calculated Property |
| Pvap | 240.85 | kPa | 412.18 | Calculated Property |
| Pvap | 552.24 | kPa | 450.38 | Calculated Property |
| Pvap | 1103.71 | kPa | 488.59 | Calculated Property |
| Pvap | 2001.43 | kPa | 526.79 | Calculated Property |
| Pvap | 3388.17 | kPa | 565.00 | Calculated Property |
| Pvap | [1.30; 203.00] | kPa | [277.15; 405.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 7.43512e+01 | |||
| Coefficient B | -6.93657e+03 | |||
| Coefficient C | -8.79890e+00 | |||
| Coefficient D | 5.59014e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 277.15 | |||
| Temperature range, max. | 405.00 | |||
| Pvap | 1.30 | kPa | 277.15 | Calculated Property |
| Pvap | 2.97 | kPa | 291.36 | Calculated Property |
| Pvap | 6.19 | kPa | 305.56 | Calculated Property |
| Pvap | 11.96 | kPa | 319.77 | Calculated Property |
| Pvap | 21.63 | kPa | 333.97 | Calculated Property |
| Pvap | 36.93 | kPa | 348.18 | Calculated Property |
| Pvap | 60.01 | kPa | 362.38 | Calculated Property |
| Pvap | 93.40 | kPa | 376.59 | Calculated Property |
| Pvap | 139.99 | kPa | 390.79 | Calculated Property |
| Pvap | 203.00 | kPa | 405.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [861.69; 297.45] | kg/m3 | [221.15; 564.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K | |||
| Coefficient A | 5.00845e+00 | |||
| Coefficient B | 7.07820e-02 | |||
| Coefficient C | 5.67000e+02 | |||
| Coefficient D | 1.16760e-01 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 564.00 | |||
| ρl | 861.69 | kg/m3 | 221.15 | Calculated Property |
| ρl | 833.03 | kg/m3 | 259.24 | Calculated Property |
| ρl | 802.17 | kg/m3 | 297.34 | Calculated Property |
| ρl | 768.57 | kg/m3 | 335.43 | Calculated Property |
| ρl | 731.42 | kg/m3 | 373.53 | Calculated Property |
| ρl | 689.49 | kg/m3 | 411.62 | Calculated Property |
| ρl | 640.59 | kg/m3 | 449.72 | Calculated Property |
| ρl | 580.36 | kg/m3 | 487.81 | Calculated Property |
| ρl | 496.95 | kg/m3 | 525.91 | Calculated Property |
| ρl | 297.45 | kg/m3 | 564.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.03; 1.14e-04] | N/m | [221.15; 564.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K | |||
| Coefficient A | -5.10630e-03 | |||
| Coefficient B | 1.35010e+02 | |||
| Coefficient C | -4.56810e+00 | |||
| Coefficient D | 5.56350e-03 | |||
| Coefficient E | -1.27770e-05 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 564.00 | |||
| γ | 0.03 | N/m | 221.15 | Calculated Property |
| γ | 0.03 | N/m | 259.24 | Calculated Property |
| γ | 0.02 | N/m | 297.34 | Calculated Property |
| γ | 0.02 | N/m | 335.43 | Calculated Property |
| γ | 0.01 | N/m | 373.53 | Calculated Property |
| γ | 0.01 | N/m | 411.62 | Calculated Property |
| γ | 0.01 | N/m | 449.72 | Calculated Property |
| γ | 0.00 | N/m | 487.81 | Calculated Property |
| γ | 0.00 | N/m | 525.91 | Calculated Property |
| γ | 1.14e-04 | N/m | 564.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λgas | [0.01; 0.13] | W/m×K | [221.15; 1000.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K | |||
| Coefficient A | 1.74440e+03 | |||
| Coefficient B | 1.03050e+00 | |||
| Coefficient C | 1.68720e+10 | |||
| Coefficient D | -1.38960e+11 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 1000.00 | |||
| λgas | 0.01 | W/m×K | 221.15 | Calculated Property |
| λgas | 0.01 | W/m×K | 307.69 | Calculated Property |
| λgas | 0.02 | W/m×K | 394.23 | Calculated Property |
| λgas | 0.03 | W/m×K | 480.77 | Calculated Property |
| λgas | 0.04 | W/m×K | 567.31 | Calculated Property |
| λgas | 0.05 | W/m×K | 653.84 | Calculated Property |
| λgas | 0.07 | W/m×K | 740.38 | Calculated Property |
| λgas | 0.09 | W/m×K | 826.92 | Calculated Property |
| λgas | 0.11 | W/m×K | 913.46 | Calculated Property |
| λgas | 0.13 | W/m×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| λliquid | [0.16; 0.09] | W/m×K | [221.15; 450.00] |
ChemSep v8.3 pure component data Compiled value
|
| Equation | Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K | |||
| Coefficient A | -1.53990e-01 | |||
| Coefficient B | 9.89630e+00 | |||
| Coefficient C | -1.08860e+00 | |||
| Coefficient D | -3.08830e-04 | |||
| Coefficient E | -9.20070e-07 | |||
| Temperature range, min. | 221.15 | |||
| Temperature range, max. | 450.00 | |||
| λliquid | 0.16 | W/m×K | 221.15 | Calculated Property |
| λliquid | 0.15 | W/m×K | 246.58 | Calculated Property |
| λliquid | 0.15 | W/m×K | 272.01 | Calculated Property |
| λliquid | 0.14 | W/m×K | 297.43 | Calculated Property |
| λliquid | 0.13 | W/m×K | 322.86 | Calculated Property |
| λliquid | 0.12 | W/m×K | 348.29 | Calculated Property |
| λliquid | 0.12 | W/m×K | 373.72 | Calculated Property |
| λliquid | 0.11 | W/m×K | 399.14 | Calculated Property |
| λliquid | 0.10 | W/m×K | 424.57 | Calculated Property |
| λliquid | 0.09 | W/m×K | 450.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 3,3-dimethyl-.
Mixtures
- 1-Propanol, 2,2-dimethyl- + 2-Butanone, 3,3-dimethyl-
- Propane, 2-methoxy-2-methyl- + 2-Butanone, 3,3-dimethyl-
- 1-Propanol, 2,2-dimethyl- + Propane, 2-methoxy-2-methyl- + 2-Butanone, 3,3-dimethyl-
- 2-Butanone, 3,3-dimethyl- + Phenol + Water
- Phenol, 2-methyl- + 2-Butanone, 3,3-dimethyl- + Water
- Phenol, 3-methyl- + 2-Butanone, 3,3-dimethyl- + Water
- PHENOL, 4-METHYL- + 2-Butanone, 3,3-dimethyl- + Water
- 2-Butanone, 3,3-dimethyl- + Propanoic acid + Water
- Butanoic acid + 2-Butanone, 3,3-dimethyl- + Water
- 2-Butanone, 3,3-dimethyl- + Water
- Acetic acid + 2-Butanone, 3,3-dimethyl- + Water
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
- Crippen Method
- Isothermal vapour liquid equilibria in the binary and ternary systems composed of tert-butyl methyl ether, 3,3-dimethyl-2-butanone and 2,2-dimethyl-1-propanol
- Screening solvents to extract phenol from aqueous solutions by the COSMO-SAC model and extraction process simulation
- Liquid Phase Equilibria of the Water + Propionic or Butyric Acid + Methyl tert-Butyl Ketone Ternary Systems at (298.15 and 323.15) K
- Liquid Liquid Phase Equilibria for the Ternary Water + Acetic Acid + 3,3-Dimethyl-2-butanone System at (298.15, 313.15 and 323.15) K
- Liquid Liquid Equilibrium for the Ternary Systems Methyl tert-Butyl Ketone + o-, m-, p-Cresol + Water at (298.2, 313.2, and 323.2) K
- Phase Equilibrium on Extraction Methylphenols from Aqueous Solution with 3,3-Dimethyl-2-butanone at 333.2 K and 353.2 K
- Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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