- InChI
- InChI=1S/C16H22O5/c1-11(2)12(3)20-15(17)8-9-16(18)21-14-7-5-6-13(10-14)19-4/h5-7,10-12H,8-9H2,1-4H3
- InChI Key
- ZJRRGYJXVQOEAR-UHFFFAOYSA-N
- Formula
- C16H22O5
- SMILES
-
COc1cccc(OC(=O)CCC(=O)OC(C)C(C
)C)c1 - Molecular Weight1
- 294.35
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | -892.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.968 | Crippen Calculated Property | |
| McVol | 233.290 | ml/mol | McGowan Calculated Property |
| Inp | [2123.00; 2123.00] |
|
|
| Inp | 2123.00 | NIST | |
| Inp | 2123.00 | NIST | |
| Tboil | 609.02 | K | Relay (1.0) Calculated Property |
| Tfus | 315.50 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 | [337.65; 759.01] | 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 | 4.16920e+01 | |||
| Coefficient B | 1.22448e+00 | |||
| Coefficient C | -5.16960e-04 | |||
| Coefficient D | 9.80000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 337.65 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 410.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 476.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 536.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 589.99 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 636.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 676.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 710.71 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 738.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 759.01 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014663; 0.0000756] | Pa×s | [385.91; 656.53] |
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 | -1.37192e+01 | |||
| Coefficient B | 2.77633e+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. | 385.91 | |||
| Temperature range, max. | 656.53 | |||
| η | 0.0014663 | Pa×s | 385.91 | Calculated Property |
| η | 0.0008717 | Pa×s | 415.98 | Calculated Property |
| η | 0.0005559 | Pa×s | 446.05 | Calculated Property |
| η | 0.0003752 | Pa×s | 476.12 | Calculated Property |
| η | 0.0002654 | Pa×s | 506.18 | Calculated Property |
| η | 0.0001951 | Pa×s | 536.25 | Calculated Property |
| η | 0.0001482 | Pa×s | 566.32 | Calculated Property |
| η | 0.0001158 | Pa×s | 596.39 | Calculated Property |
| η | 0.0000926 | Pa×s | 626.46 | Calculated Property |
| η | 0.0000756 | Pa×s | 656.53 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, 3-methylbut-2-yl 3-methoxyphenyl 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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