- InChI
- InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h4-5,7H,2-3,6H2,1H3/b5-4-
- InChI Key
- ORAQCSKNITWHDW-PLNGDYQASA-N
- Formula
- C7H12O
- SMILES
- CCCC=CCC=O
- Molecular Weight1
- 112.17
- 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).
- 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 | 0.3499 | Relay (1.0) Calculated Property | |
| ΔfG° | -11.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -203.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.932 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Pc | 3213.68 | kPa | Joback Calculated Property |
| I | [1295.00; 1312.00] |
|
|
| I | 1295.00 | NIST | |
| I | 1312.00 | NIST | |
| I | 1312.00 | NIST | |
| I | 1295.00 | NIST | |
| Tboil | 422.07 | K | Relay (1.0) Calculated Property |
| Tc | 606.84 | K | Relay (1.0) Calculated Property |
| Tfus | 209.97 | 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 | [144.89; 340.66] | 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 | -6.25700e+00 | |||
| Coefficient B | 6.63320e-01 | |||
| Coefficient C | -4.33800e-04 | |||
| Coefficient D | 1.17400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 144.89 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 236.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 259.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 298.35 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 314.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.12 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 340.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042661; 0.0002606] | Pa×s | [205.57; 415.13] |
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 | -1.09950e+01 | |||
| Coefficient B | 1.13843e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 205.57 | |||
| Temperature range, max. | 415.13 | |||
| η | 0.0042661 | Pa×s | 205.57 | Calculated Property |
| η | 0.0024285 | Pa×s | 228.85 | Calculated Property |
| η | 0.0015340 | Pa×s | 252.14 | Calculated Property |
| η | 0.0010473 | Pa×s | 275.42 | Calculated Property |
| η | 0.0007588 | Pa×s | 298.71 | Calculated Property |
| η | 0.0005760 | Pa×s | 321.99 | Calculated Property |
| η | 0.0004538 | Pa×s | 345.28 | Calculated Property |
| η | 0.0003685 | Pa×s | 368.56 | Calculated Property |
| η | 0.0003067 | Pa×s | 391.84 | Calculated Property |
| η | 0.0002606 | Pa×s | 415.13 | Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-3-heptenal.
Sources
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