- InChI
- InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
- InChI Key
- HIGGFWFRAWSMBR-UHFFFAOYSA-N
- Formula
- C7H14O
- SMILES
- CCCC(=O)C(C)C
- Molecular Weight1
- 114.19
- CAS
- 7379-12-6
- Other Names
-
- 2-Methyl-3-hexanone
- 2-Methylhexan-3-one
- Isopropyl propyl ketone
- Propyl isopropyl ketone
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3856 | Relay (1.0) Calculated Property | |
| ΔfG° | -123.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -307.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.05 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.012 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3022.28 | kPa | Joback Calculated Property |
| Inp | [784.00; 820.00] |
|
|
| Inp | 820.00 | NIST | |
| Inp | 819.00 | NIST | |
| Inp | 784.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 819.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 784.00 | NIST | |
| Inp | 820.00 | NIST | |
| Tboil | [402.65; 410.65] | K |
|
| Tboil | 404.70 | K | NIST |
| Tboil | 408.20 | K | NIST |
| Tboil | 405.15 ± 5.00 | K | NIST |
| Tboil | 410.65 ± 5.00 | K | NIST |
| Tboil | 408.15 ± 5.00 | K | NIST |
| Tboil | 406.15 ± 5.00 | K | NIST |
| Tboil | 403.65 ± 5.00 | K | NIST |
| Tboil | 407.15 ± 3.00 | K | NIST |
| Tboil | 409.15 ± 5.00 | K | NIST |
| Tboil | 403.65 ± 5.00 | K | NIST |
| Tboil | 408.65 ± 5.00 | K | NIST |
| Tboil | 407.15 ± 1.00 | K | NIST |
| Tboil | 402.65 ± 5.00 | K | NIST |
| Tc | 593.30 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tfus | 229.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 41.30 | kJ/mol | 351.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [154.59; 370.02] | 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 | 2.20200e+00 | |||
| Coefficient B | 6.46760e-01 | |||
| Coefficient C | -3.41500e-04 | |||
| Coefficient D | 6.25600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 154.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 191.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 279.64 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 302.92 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 323.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 341.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 356.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 370.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065747; 0.0002848] | Pa×s | [203.58; 415.31] |
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 | -1.11822e+01 | |||
| Coefficient B | 1.25357e+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. | 203.58 | |||
| Temperature range, max. | 415.31 | |||
| η | 0.0065747 | Pa×s | 203.58 | Calculated Property |
| η | 0.0034742 | Pa×s | 227.11 | Calculated Property |
| η | 0.0020694 | Pa×s | 250.63 | Calculated Property |
| η | 0.0013472 | Pa×s | 274.16 | Calculated Property |
| η | 0.0009387 | Pa×s | 297.68 | Calculated Property |
| η | 0.0006895 | Pa×s | 321.21 | Calculated Property |
| η | 0.0005283 | Pa×s | 344.73 | Calculated Property |
| η | 0.0004188 | Pa×s | 368.26 | Calculated Property |
| η | 0.0003414 | Pa×s | 391.78 | Calculated Property |
| η | 0.0002848 | Pa×s | 415.31 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [302.42; 432.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49031e+01 | |||
| Coefficient B | -3.62991e+03 | |||
| Coefficient C | -5.40600e+01 | |||
| Temperature range, min. | 302.42 | |||
| Temperature range, max. | 432.51 | |||
| Pvap | 1.33 | kPa | 302.42 | Calculated Property |
| Pvap | 2.98 | kPa | 316.87 | Calculated Property |
| Pvap | 6.12 | kPa | 331.33 | Calculated Property |
| Pvap | 11.71 | kPa | 345.78 | Calculated Property |
| Pvap | 21.06 | kPa | 360.24 | Calculated Property |
| Pvap | 35.95 | kPa | 374.69 | Calculated Property |
| Pvap | 58.58 | kPa | 389.15 | Calculated Property |
| Pvap | 91.68 | kPa | 403.60 | Calculated Property |
| Pvap | 138.48 | kPa | 418.06 | Calculated Property |
| Pvap | 202.67 | kPa | 432.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexanone, 2-methyl-.
Sources
- 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.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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