- InChI
- InChI=1S/C29H40O4/c1-23(2)22-32-27(30)16-12-7-5-6-8-13-17-28(31)33-26-20-18-25(19-21-26)29(3,4)24-14-10-9-11-15-24/h9-11,14-15,18-21,23H,5-8,12-13,16-17,22H2,1-4H3
- InChI Key
- IUUPLMXJADRNIM-UHFFFAOYSA-N
- Formula
- C29H40O4
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc
c(C(C)(C)c2ccccc2)cc1 - Molecular Weight1
- 452.63
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -799.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 129.90 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 7.238 | Crippen Calculated Property | |
| McVol | 386.830 | ml/mol | McGowan Calculated Property |
| Inp | [3503.00; 3503.00] |
|
|
| Inp | 3503.00 | NIST | |
| Inp | 3503.00 | NIST | |
| Tboil | 700.61 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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 | [539.62; 1293.60] | 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 | -5.23210e+01 | |||
| Coefficient B | 2.56368e+00 | |||
| Coefficient C | -1.53496e-03 | |||
| Coefficient D | 3.17200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 539.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 676.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 797.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 904.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 997.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1078.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1146.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1205.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1253.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1293.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002370; 0.0000146] | Pa×s | [554.03; 886.77] |
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 | -1.57739e+01 | |||
| Coefficient B | 4.11446e+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. | 554.03 | |||
| Temperature range, max. | 886.77 | |||
| η | 0.0002370 | Pa×s | 554.03 | Calculated Property |
| η | 0.0001489 | Pa×s | 591.00 | Calculated Property |
| η | 0.0000988 | Pa×s | 627.97 | Calculated Property |
| η | 0.0000687 | Pa×s | 664.94 | Calculated Property |
| η | 0.0000496 | Pa×s | 701.91 | Calculated Property |
| η | 0.0000370 | Pa×s | 738.88 | Calculated Property |
| η | 0.0000284 | Pa×s | 775.85 | Calculated Property |
| η | 0.0000223 | Pa×s | 812.82 | Calculated Property |
| η | 0.0000179 | Pa×s | 849.80 | Calculated Property |
| η | 0.0000146 | Pa×s | 886.77 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 4-(2-phenylpropyl-2)-phenyl 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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