- InChI
- InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4-
- InChI Key
- VQKIKHHXFHNXJT-PLNGDYQASA-N
- Formula
- C7H12O
- SMILES
- CCC=CCC(C)=O
- Molecular Weight1
- 112.17
- Other Names
-
- (Z)-4-hepten-2-one
- 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.
- I : 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 | 0.3298 | Relay (1.0) Calculated Property | |
| ΔfG° | -40.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -231.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.932 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3173.97 | kPa | Joback Calculated Property |
| Inp | [868.00; 874.00] |
|
|
| Inp | 868.00 | NIST | |
| Inp | 874.00 | NIST | |
| I | 1230.00 | NIST | |
| Tboil | 424.22 | K | Relay (1.0) Calculated Property |
| Tc | 607.13 | K | Relay (1.0) Calculated Property |
| Tfus | 213.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.389 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [140.90; 338.90] | 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 | -1.02980e+01 | |||
| Coefficient B | 6.60840e-01 | |||
| Coefficient C | -4.22100e-04 | |||
| Coefficient D | 1.10460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 175.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 206.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 257.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 277.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 296.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 312.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 326.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 338.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0038148; 0.0002412] | Pa×s | [213.50; 422.37] |
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 | -1.11520e+01 | |||
| Coefficient B | 1.19199e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 213.50 | |||
| Temperature range, max. | 422.37 | |||
| η | 0.0038148 | Pa×s | 213.50 | Calculated Property |
| η | 0.0022067 | Pa×s | 236.71 | Calculated Property |
| η | 0.0014076 | Pa×s | 259.92 | Calculated Property |
| η | 0.0009665 | Pa×s | 283.12 | Calculated Property |
| η | 0.0007026 | Pa×s | 306.33 | Calculated Property |
| η | 0.0005342 | Pa×s | 329.54 | Calculated Property |
| η | 0.0004210 | Pa×s | 352.75 | Calculated Property |
| η | 0.0003418 | Pa×s | 375.95 | Calculated Property |
| η | 0.0002842 | Pa×s | 399.16 | Calculated Property |
| η | 0.0002412 | Pa×s | 422.37 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-4-Hepten-2-one.
Sources
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