- InChI
- InChI=1S/C21H32/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20H,3-4,9-10,15-16,21H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
- InChI Key
- AMGFAFLDDFGVIQ-YTWBPVBXSA-N
- Formula
- C21H32
- SMILES
- CCC=CCC=CCC=CCC=CCC=CCC=CCC
- Molecular Weight1
- 284.48
- 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).
- 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 | 0.3788 | Relay (1.0) Calculated Property | |
| ΔfG° | 607.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -98.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 7.094 | Crippen Calculated Property | |
| McVol | 280.950 | ml/mol | McGowan Calculated Property |
| Pc | 1171.22 | kPa | Joback Calculated Property |
| Inp | 2004.00 | NIST | |
| I | 2383.00 | NIST | |
| Tboil | 573.87 | K | Relay (1.0) Calculated Property |
| Tc | 737.72 | K | Relay (1.0) Calculated Property |
| Tfus | 282.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.934 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [366.95; 919.25] | 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 | -1.01293e+02 | |||
| Coefficient B | 2.11884e+00 | |||
| Coefficient C | -1.62140e-03 | |||
| Coefficient D | 5.23100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 366.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 468.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 556.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 631.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 696.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 752.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 800.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 843.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 882.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 919.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023871; 0.0000524] | Pa×s | [295.95; 625.63] |
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 | -1.32863e+01 | |||
| Coefficient B | 2.14524e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 295.95 | |||
| Temperature range, max. | 625.63 | |||
| η | 0.0023871 | Pa×s | 295.95 | Calculated Property |
| η | 0.0010744 | Pa×s | 332.58 | Calculated Property |
| η | 0.0005665 | Pa×s | 369.21 | Calculated Property |
| η | 0.0003353 | Pa×s | 405.84 | Calculated Property |
| η | 0.0002165 | Pa×s | 442.47 | Calculated Property |
| η | 0.0001494 | Pa×s | 479.11 | Calculated Property |
| η | 0.0001087 | Pa×s | 515.74 | Calculated Property |
| η | 0.0000825 | Pa×s | 552.37 | Calculated Property |
| η | 0.0000648 | Pa×s | 589.00 | Calculated Property |
| η | 0.0000524 | Pa×s | 625.63 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-3,6,9,12,15,18-heneicosahexaene.
Sources
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