- InChI
- InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+
- InChI Key
- PHYFQTYBJUILEZ-WUOFIQDXSA-N
- Formula
- C57H104O6
- SMILES
-
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC
(=O)CCCCCCCC=CCCCCCCCC)OC(=O)C CCCCCCC=CCCCCCCCC - Molecular Weight1
- 885.43
- CAS
- 537-39-3
- Other Names
-
- 1,2,3-propanetriyl tris[(E)-9-octadecenoate]
- trielaidin
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | -1976.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 157.08 | kJ/mol | Investigation of the Thermal Behaviour of Trielaidin Between 10 K and 360 K |
| ΔvapH° | 243.36 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -14.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 18.097 | Crippen Calculated Property | |
| McVol | 823.410 | ml/mol | McGowan Calculated Property |
| Pc | 235.89 | kPa | Joback Calculated Property |
| Tboil | 874.44 | K | Relay (1.0) Calculated Property |
| Tc | 1005.97 | K | Relay (1.0) Calculated Property |
| Tfus | 309.42 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 | [1221.35; 2893.13] | 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 | -1.69260e+01 | |||
| Coefficient B | 5.32036e+00 | |||
| Coefficient C | -3.04780e-03 | |||
| Coefficient D | 6.37500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 1221.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 1512.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1771.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 2002.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 2206.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 2385.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 2541.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 2677.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 2793.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 2893.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0000017; 5.2210682e-09] | Pa×s | [828.90; 2813.84] |
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 | -2.14919e+01 | |||
| Coefficient B | 6.81326e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 828.90 | |||
| Temperature range, max. | 2813.84 | |||
| η | 0.0000017 | Pa×s | 828.90 | Calculated Property |
| η | 0.0000003 | Pa×s | 1049.45 | Calculated Property |
| η | 9.9101449e-08 | Pa×s | 1270.00 | Calculated Property |
| η | 4.4806065e-08 | Pa×s | 1490.55 | Calculated Property |
| η | 2.4857868e-08 | Pa×s | 1711.10 | Calculated Property |
| η | 1.5776856e-08 | Pa×s | 1931.65 | Calculated Property |
| η | 1.0991162e-08 | Pa×s | 2152.19 | Calculated Property |
| η | 8.1893442e-09 | Pa×s | 2372.74 | Calculated Property |
| η | 6.4149228e-09 | Pa×s | 2593.29 | Calculated Property |
| η | 5.2210682e-09 | Pa×s | 2813.84 | Calculated Property |
Similar Compounds
Find more compounds similar to 9-Octadecenoic acid, 1,2,3-propanetriyl ester, (E,E,E)-.
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
- Investigation of the Thermal Behaviour of Trielaidin Between 10 K and 360 K
- Joback Method
- McGowan Method
- NIST Webbook
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