- InChI
- InChI=1S/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3
- InChI Key
- VLNUTKMHYLQCQB-UHFFFAOYSA-N
- Formula
- C7H14O
- SMILES
- CCC(=O)C(C)(C)C
- Molecular Weight1
- 114.19
- CAS
- 564-04-5
- Other Names
-
- 2,2-Dimethyl-3-pentanone
- Ethyl tert-butyl ketone
- tert-Butyl Ethyl ketone
- ω : Acentric Factor.
- 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.
- Ip : 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 |
|---|---|---|---|
| ω | 0.3178 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4399.30 ± 1.30 | kJ/mol | NIST |
| ΔfG° | -118.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -313.80 ± 1.40 | kJ/mol | NIST |
| ΔfH°liquid | -356.10 ± 1.40 | kJ/mol | NIST |
| ΔfusH° | 8.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [42.30; 42.34] | kJ/mol |
|
| ΔvapH° | 42.30 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 42.30 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 42.34 ± 0.08 | kJ/mol | NIST |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.012 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3059.17 | kPa | Joback Calculated Property |
| Inp | 843.00 | NIST | |
| Ip | 1144.00 | NIST | |
| Tboil | [395.65; 399.15] | K |
|
| Tboil | 398.55 ± 2.00 | K | NIST |
| Tboil | 398.15 ± 2.00 | K | NIST |
| Tboil | 397.15 ± 5.00 | K | NIST |
| Tboil | 395.65 ± 5.00 | K | NIST |
| Tboil | 395.65 ± 5.00 | K | NIST |
| Tboil | 399.15 ± 1.00 | K | NIST |
| Tboil | 399.05 ± 2.00 | K | NIST |
| Tboil | 396.15 ± 5.00 | K | NIST |
| Tboil | 399.05 ± 2.00 | K | NIST |
| Tboil | 398.00 ± 2.50 | K | NIST |
| Tboil | 398.15 ± 2.00 | K | NIST |
| Tboil | 398.15 ± 2.00 | K | NIST |
| Tboil | 398.90 ± 2.00 | K | NIST |
| Tc | 581.24 | K | Relay (1.0) Calculated Property |
| Tfus | 228.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.406 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.44; 370.95] | 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 | -2.05890e+01 | |||
| Coefficient B | 7.66680e-01 | |||
| Coefficient C | -5.10100e-04 | |||
| Coefficient D | 1.34960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 192.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 227.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 257.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 283.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 306.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 326.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 357.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 370.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0055214; 0.0003012] | Pa×s | [228.15; 419.14] |
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 | -1.15822e+01 | |||
| Coefficient B | 1.45629e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 228.15 | |||
| Temperature range, max. | 419.14 | |||
| η | 0.0055214 | Pa×s | 228.15 | Calculated Property |
| η | 0.0032074 | Pa×s | 249.37 | Calculated Property |
| η | 0.0020288 | Pa×s | 270.59 | Calculated Property |
| η | 0.0013717 | Pa×s | 291.81 | Calculated Property |
| η | 0.0009780 | Pa×s | 313.04 | Calculated Property |
| η | 0.0007279 | Pa×s | 334.26 | Calculated Property |
| η | 0.0005612 | Pa×s | 355.48 | Calculated Property |
| η | 0.0004455 | Pa×s | 376.70 | Calculated Property |
| η | 0.0003625 | Pa×s | 397.92 | Calculated Property |
| η | 0.0003012 | Pa×s | 419.14 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [296.02; 422.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49880e+01 | |||
| Coefficient B | -3.58960e+03 | |||
| Coefficient C | -5.18360e+01 | |||
| Temperature range, min. | 296.02 | |||
| Temperature range, max. | 422.80 | |||
| Pvap | 1.33 | kPa | 296.02 | Calculated Property |
| Pvap | 2.97 | kPa | 310.11 | Calculated Property |
| Pvap | 6.10 | kPa | 324.19 | Calculated Property |
| Pvap | 11.66 | kPa | 338.28 | Calculated Property |
| Pvap | 20.98 | kPa | 352.37 | Calculated Property |
| Pvap | 35.82 | kPa | 366.45 | Calculated Property |
| Pvap | 58.41 | kPa | 380.54 | Calculated Property |
| Pvap | 91.50 | kPa | 394.63 | Calculated Property |
| Pvap | 138.33 | kPa | 408.71 | Calculated Property |
| Pvap | 202.67 | kPa | 422.80 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanone, 2,2-dimethyl-.
Sources
- 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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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