- InChI
- InChI=1S/C17H32O4/c1-13(2)9-8-12-20-15(18)10-7-11-16(19)21-14(3)17(4,5)6/h13-14H,7-12H2,1-6H3
- InChI Key
- CISSKLJFTYFBQN-UHFFFAOYSA-N
- Formula
- C17H32O4
- SMILES
-
CC(C)CCCOC(=O)CCCC(=O)OC(C)C(C
)(C)C - Molecular Weight1
- 300.44
- 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).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1062.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.52 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.114 | Crippen Calculated Property | |
| McVol | 265.270 | ml/mol | McGowan Calculated Property |
| Inp | [1920.00; 1920.00] |
|
|
| Inp | 1920.00 | NIST | |
| Inp | 1920.00 | NIST | |
| Tboil | 571.92 | K | Relay (1.0) Calculated Property |
| Tc | 748.49 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [396.70; 915.14] | 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 | 1.04160e+01 | |||
| Coefficient B | 1.64692e+00 | |||
| Coefficient C | -8.90000e-04 | |||
| Coefficient D | 1.47800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 396.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 488.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 570.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 643.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 707.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 763.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 811.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 852.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 887.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 915.14 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0046483; 0.0000839] | Pa×s | [338.43; 617.40] |
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 | -1.42558e+01 | |||
| Coefficient B | 3.00678e+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. | 338.43 | |||
| Temperature range, max. | 617.40 | |||
| η | 0.0046483 | Pa×s | 338.43 | Calculated Property |
| η | 0.0022057 | Pa×s | 369.43 | Calculated Property |
| η | 0.0011747 | Pa×s | 400.42 | Calculated Property |
| η | 0.0006849 | Pa×s | 431.42 | Calculated Property |
| η | 0.0004293 | Pa×s | 462.41 | Calculated Property |
| η | 0.0002853 | Pa×s | 493.41 | Calculated Property |
| η | 0.0001990 | Pa×s | 524.41 | Calculated Property |
| η | 0.0001445 | Pa×s | 555.40 | Calculated Property |
| η | 0.0001086 | Pa×s | 586.40 | Calculated Property |
| η | 0.0000839 | Pa×s | 617.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 3,3-dimethylbut-2-yl isohexyl 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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