- InChI
- InChI=1S/C16H30O5/c1-7-12(2)20-14(17)9-8-10-15(18)21-13(3)11-19-16(4,5)6/h12-13H,7-11H2,1-6H3
- InChI Key
- BWYZHBBQJLRAHG-UHFFFAOYSA-N
- Formula
- C16H30O5
- SMILES
-
CCC(C)OC(=O)CCCC(=O)OC(C)COC(C
)(C)C - Molecular Weight1
- 302.41
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1182.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.38 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.245 | Crippen Calculated Property | |
| McVol | 257.050 | ml/mol | McGowan Calculated Property |
| Inp | [2023.00; 2023.00] |
|
|
| Inp | 2023.00 | NIST | |
| Inp | 2023.00 | NIST | |
| Tboil | 559.73 | 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, 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 | [390.89; 882.05] | 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 | 3.68250e+01 | |||
| Coefficient B | 1.48872e+00 | |||
| Coefficient C | -7.24600e-04 | |||
| Coefficient D | 8.11000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 390.89 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 476.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 553.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 622.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 683.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 737.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 784.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 823.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 856.02 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 882.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031813; 0.0000733] | Pa×s | [349.39; 617.48] |
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 | -1.44362e+01 | |||
| Coefficient B | 3.03471e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 349.39 | |||
| Temperature range, max. | 617.48 | |||
| η | 0.0031813 | Pa×s | 349.39 | Calculated Property |
| η | 0.0016079 | Pa×s | 379.18 | Calculated Property |
| η | 0.0008976 | Pa×s | 408.97 | Calculated Property |
| η | 0.0005424 | Pa×s | 438.75 | Calculated Property |
| η | 0.0003494 | Pa×s | 468.54 | Calculated Property |
| η | 0.0002372 | Pa×s | 498.33 | Calculated Property |
| η | 0.0001683 | Pa×s | 528.12 | Calculated Property |
| η | 0.0001238 | Pa×s | 557.90 | Calculated Property |
| η | 0.0000940 | Pa×s | 587.69 | Calculated Property |
| η | 0.0000733 | Pa×s | 617.48 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 1-(tert-butoxy)prop-2-yl isobutyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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