- InChI
- InChI=1S/C21H35ClO4/c1-18-11-6-7-12-19(18)17-26-21(24)14-10-13-20(23)25-16-9-5-3-2-4-8-15-22/h2-17H2,1H3
- InChI Key
- QNCQLMUCTCGRIC-UHFFFAOYSA-N
- Formula
- C21H35ClO4
- SMILES
-
CC1=C(COC(=O)CCCC(=O)OCCCCCCCC
Cl)CCCC1 - Molecular Weight1
- 386.95
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -973.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.38 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.713 | Crippen Calculated Property | |
| McVol | 318.710 | ml/mol | McGowan Calculated Property |
| Inp | [2847.00; 2847.00] |
|
|
| Inp | 2847.00 | NIST | |
| Inp | 2847.00 | NIST | |
| Tboil | 655.10 | 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, 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 | [455.29; 1068.26] | 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 | 1.23420e+01 | |||
| Coefficient B | 1.86962e+00 | |||
| Coefficient C | -9.39400e-04 | |||
| Coefficient D | 1.25700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 455.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 561.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 657.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 743.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 819.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 886.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 944.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 993.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1034.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1068.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006539; 0.0000502] | Pa×s | [478.43; 747.29] |
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 | -1.44647e+01 | |||
| Coefficient B | 3.41224e+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. | 478.43 | |||
| Temperature range, max. | 747.29 | |||
| η | 0.0006539 | Pa×s | 478.43 | Calculated Property |
| η | 0.0004300 | Pa×s | 508.30 | Calculated Property |
| η | 0.0002963 | Pa×s | 538.18 | Calculated Property |
| η | 0.0002123 | Pa×s | 568.05 | Calculated Property |
| η | 0.0001572 | Pa×s | 597.92 | Calculated Property |
| η | 0.0001198 | Pa×s | 627.79 | Calculated Property |
| η | 0.0000936 | Pa×s | 657.67 | Calculated Property |
| η | 0.0000747 | Pa×s | 687.54 | Calculated Property |
| η | 0.0000608 | Pa×s | 717.41 | Calculated Property |
| η | 0.0000502 | Pa×s | 747.29 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, (2-methylcyclohex-1-enyl)methyl 8-chlorooctyl 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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