- InChI
- InChI=1S/C28H38O4/c1-3-25(23-17-11-9-12-18-23)31-27(29)21-15-7-5-6-8-16-22-28(30)32-26(4-2)24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3
- InChI Key
- HHRKKUNYWVKTPG-UHFFFAOYSA-N
- Formula
- C28H38O4
- SMILES
-
CCC(OC(=O)CCCCCCCCC(=O)OC(CC)c
1ccccc1)c1ccccc1 - Molecular Weight1
- 438.60
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -783.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 58.05 | kJ/mol | Joback Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 7.496 | Crippen Calculated Property | |
| McVol | 372.740 | ml/mol | McGowan Calculated Property |
| Inp | [3182.00; 3182.00] |
|
|
| Inp | 3182.00 | NIST | |
| Inp | 3182.00 | NIST | |
| Tboil | 685.38 | K | Relay (1.0) Calculated Property |
| Tfus | 340.96 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 | [517.00; 1244.12] | 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 | -4.29200e+01 | |||
| Coefficient B | 2.40824e+00 | |||
| Coefficient C | -1.37900e-03 | |||
| Coefficient D | 2.57800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 517.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 647.88 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 764.34 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 867.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 957.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1035.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1102.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1158.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1205.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1244.12 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004281; 0.0000198] | Pa×s | [512.82; 865.55] |
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 | -1.53004e+01 | |||
| Coefficient B | 3.86884e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 512.82 | |||
| Temperature range, max. | 865.55 | |||
| η | 0.0004281 | Pa×s | 512.82 | Calculated Property |
| η | 0.0002506 | Pa×s | 552.01 | Calculated Property |
| η | 0.0001575 | Pa×s | 591.20 | Calculated Property |
| η | 0.0001048 | Pa×s | 630.40 | Calculated Property |
| η | 0.0000732 | Pa×s | 669.59 | Calculated Property |
| η | 0.0000532 | Pa×s | 708.78 | Calculated Property |
| η | 0.0000399 | Pa×s | 747.97 | Calculated Property |
| η | 0.0000309 | Pa×s | 787.16 | Calculated Property |
| η | 0.0000245 | Pa×s | 826.35 | Calculated Property |
| η | 0.0000198 | Pa×s | 865.55 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, di(1-phenylpropyl) ester.
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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