- InChI
- InChI=1S/C22H40O4/c1-18(2)9-7-10-19(3)15-16-25-21(23)13-8-14-22(24)26-17-20-11-5-4-6-12-20/h18-20H,4-17H2,1-3H3
- InChI Key
- PYFZESWVFVUFFK-UHFFFAOYSA-N
- Formula
- C22H40O4
- SMILES
-
CC(C)CCCC(C)CCOC(=O)CCCC(=O)OC
C1CCCCC1 - Molecular Weight1
- 368.55
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1112.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.51 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.676 | Crippen Calculated Property | |
| McVol | 324.860 | ml/mol | McGowan Calculated Property |
| Inp | [2561.00; 2561.00] |
|
|
| Inp | 2561.00 | NIST | |
| Inp | 2561.00 | NIST | |
| Tboil | 665.16 | K | Relay (1.0) Calculated Property |
| Tc | 838.96 | 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 | [466.11; 1156.70] | 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 | -3.52610e+01 | |||
| Coefficient B | 2.11816e+00 | |||
| Coefficient C | -1.07120e-03 | |||
| Coefficient D | 1.45000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 466.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 586.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 694.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 791.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 877.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 952.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1017.73 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1073.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1119.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1156.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021795; 0.0000505] | Pa×s | [399.74; 723.74] |
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 | -1.45374e+01 | |||
| Coefficient B | 3.36131e+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. | 399.74 | |||
| Temperature range, max. | 723.74 | |||
| η | 0.0021795 | Pa×s | 399.74 | Calculated Property |
| η | 0.0010880 | Pa×s | 435.74 | Calculated Property |
| η | 0.0006039 | Pa×s | 471.74 | Calculated Property |
| η | 0.0003644 | Pa×s | 507.74 | Calculated Property |
| η | 0.0002351 | Pa×s | 543.74 | Calculated Property |
| η | 0.0001601 | Pa×s | 579.74 | Calculated Property |
| η | 0.0001141 | Pa×s | 615.74 | Calculated Property |
| η | 0.0000844 | Pa×s | 651.74 | Calculated Property |
| η | 0.0000644 | Pa×s | 687.74 | Calculated Property |
| η | 0.0000505 | Pa×s | 723.74 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, cyclohexylmethyl 3,7-dimethyloctyl 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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