- InChI
- InChI=1S/C18H26O4/c1-14(2)15(3)22-18(20)11-7-10-17(19)21-13-12-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3
- InChI Key
- KSQWXHKZPYOBAG-UHFFFAOYSA-N
- Formula
- C18H26O4
- SMILES
-
CC(C)C(C)OC(=O)CCCC(=O)OCCc1cc
ccc1 - Molecular Weight1
- 306.40
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 38.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.530 | Crippen Calculated Property | |
| McVol | 255.600 | ml/mol | McGowan Calculated Property |
| Inp | [2133.00; 2133.00] |
|
|
| Inp | 2133.00 | NIST | |
| Inp | 2133.00 | NIST | |
| Tboil | 621.07 | K | Relay (1.0) Calculated Property |
| Tfus | 273.75 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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 | [362.12; 846.74] | 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 | 7.50000e-02 | |||
| Coefficient B | 1.53716e+00 | |||
| Coefficient C | -8.03800e-04 | |||
| Coefficient D | 1.13300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 362.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 448.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 525.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 594.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 654.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 707.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 752.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 790.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 821.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 846.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023782; 0.0000789] | Pa×s | [373.70; 667.18] |
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 | -1.37851e+01 | |||
| Coefficient B | 2.89382e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 373.70 | |||
| Temperature range, max. | 667.18 | |||
| η | 0.0023782 | Pa×s | 373.70 | Calculated Property |
| η | 0.0012775 | Pa×s | 406.31 | Calculated Property |
| η | 0.0007526 | Pa×s | 438.92 | Calculated Property |
| η | 0.0004770 | Pa×s | 471.53 | Calculated Property |
| η | 0.0003207 | Pa×s | 504.14 | Calculated Property |
| η | 0.0002263 | Pa×s | 536.74 | Calculated Property |
| η | 0.0001662 | Pa×s | 569.35 | Calculated Property |
| η | 0.0001262 | Pa×s | 601.96 | Calculated Property |
| η | 0.0000986 | Pa×s | 634.57 | Calculated Property |
| η | 0.0000789 | Pa×s | 667.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 3-methylbut-2-yl phenethyl 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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