- InChI
- InChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)26-20-21(23)19-25-2/h4-5,7-8,10-11,21,23H,3,6,9,12-20H2,1-2H3/b5-4-,8-7-,11-10-
- InChI Key
- SVIBSCITSCGOHB-YSTUJMKBSA-N
- Formula
- C22H38O4
- SMILES
-
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O
)COC - Molecular Weight1
- 366.53
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 59.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.05 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.126 | Crippen Calculated Property | |
| McVol | 327.120 | ml/mol | McGowan Calculated Property |
| Inp | [2636.30; 2636.30] |
|
|
| Inp | 2636.30 | NIST | |
| Inp | 2636.30 | NIST | |
| Tboil | 648.51 | K | Relay (1.0) Calculated Property |
| Tc | 830.43 | K | Relay (1.0) Calculated Property |
| Tfus | 307.14 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [474.10; 1108.40] | 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 | -5.13800e+00 | |||
| Coefficient B | 2.07574e+00 | |||
| Coefficient C | -1.25240e-03 | |||
| Coefficient D | 2.90200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 474.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 585.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 684.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 771.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 848.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 916.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 974.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1025.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1070.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1108.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007341; 0.0000077] | Pa×s | [432.84; 760.88] |
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 | -1.77979e+01 | |||
| Coefficient B | 4.57990e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 432.84 | |||
| Temperature range, max. | 760.88 | |||
| η | 0.0007341 | Pa×s | 432.84 | Calculated Property |
| η | 0.0003227 | Pa×s | 469.29 | Calculated Property |
| η | 0.0001597 | Pa×s | 505.74 | Calculated Property |
| η | 0.0000869 | Pa×s | 542.19 | Calculated Property |
| η | 0.0000510 | Pa×s | 578.64 | Calculated Property |
| η | 0.0000319 | Pa×s | 615.09 | Calculated Property |
| η | 0.0000211 | Pa×s | 651.54 | Calculated Property |
| η | 0.0000145 | Pa×s | 687.99 | Calculated Property |
| η | 0.0000104 | Pa×s | 724.44 | Calculated Property |
| η | 0.0000077 | Pa×s | 760.88 | Calculated Property |
Similar Compounds
Find more compounds similar to (9Z,12Z,15Z)-2-Hydroxy-3-methoxypropyl octadeca-9,12,15-trienoate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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