- InChI
- InChI=1S/C7H14O2/c1-4-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3
- InChI Key
- NZOHNQRAGPQKMX-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCC(=O)CC(C)(C)O
- Molecular Weight1
- 130.18
- 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).
- 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 | 0.6212 | Relay (1.0) Calculated Property | |
| ΔfG° | -254.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -535.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.36 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.127 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Pc | 3395.98 | kPa | Joback Calculated Property |
| Inp | [1016.00; 1016.00] |
|
|
| Inp | 1016.00 | NIST | |
| Inp | 1016.00 | NIST | |
| Tboil | 450.19 | K | Relay (1.0) Calculated Property |
| Tc | 640.56 | K | Relay (1.0) Calculated Property |
| Tfus | 302.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.432 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [165.94; 389.62] | 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 | -1.52980e+01 | |||
| Coefficient B | 8.00660e-01 | |||
| Coefficient C | -5.40500e-04 | |||
| Coefficient D | 1.44760e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 242.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 300.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 323.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 344.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 361.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 376.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 389.62 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0242619; 0.0002387] | Pa×s | [281.82; 477.75] |
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 | -1.49880e+01 | |||
| Coefficient B | 3.17588e+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. | 281.82 | |||
| Temperature range, max. | 477.75 | |||
| η | 0.0242619 | Pa×s | 281.82 | Calculated Property |
| η | 0.0108136 | Pa×s | 303.59 | Calculated Property |
| η | 0.0053701 | Pa×s | 325.36 | Calculated Property |
| η | 0.0029115 | Pa×s | 347.13 | Calculated Property |
| η | 0.0016968 | Pa×s | 368.90 | Calculated Property |
| η | 0.0010502 | Pa×s | 390.67 | Calculated Property |
| η | 0.0006838 | Pa×s | 412.44 | Calculated Property |
| η | 0.0004648 | Pa×s | 434.21 | Calculated Property |
| η | 0.0003278 | Pa×s | 455.98 | Calculated Property |
| η | 0.0002387 | Pa×s | 477.75 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexanone, 5-hydroxy-5-methyl.
Sources
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