- InChI
- InChI=1S/C16H28O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h12-14H,4-11H2,1-3H3
- InChI Key
- HYXGOZPSEVFYHG-UHFFFAOYSA-N
- Formula
- C16H28O4
- SMILES
- CCCCOC(=O)C1CCCCC1C(=O)OCC(C)C
- Molecular Weight1
- 284.40
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -950.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.29 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.335 | Crippen Calculated Property | |
| McVol | 240.320 | ml/mol | McGowan Calculated Property |
| Inp | [1881.00; 1881.00] |
|
|
| Inp | 1881.00 | NIST | |
| Inp | 1881.00 | NIST | |
| Tboil | 583.49 | K | Relay (1.0) Calculated Property |
| Tfus | 266.15 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [341.41; 853.27] | 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 | -2.21860e+01 | |||
| Coefficient B | 1.51576e+00 | |||
| Coefficient C | -6.86200e-04 | |||
| Coefficient D | 4.59000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 341.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 430.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 510.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 582.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 647.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 703.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 752.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 793.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 826.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 853.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0036361; 0.0001344] | Pa×s | [342.88; 623.83] |
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 | -1.29396e+01 | |||
| Coefficient B | 2.51084e+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. | 342.88 | |||
| Temperature range, max. | 623.83 | |||
| η | 0.0036361 | Pa×s | 342.88 | Calculated Property |
| η | 0.0019736 | Pa×s | 374.10 | Calculated Property |
| η | 0.0011770 | Pa×s | 405.31 | Calculated Property |
| η | 0.0007557 | Pa×s | 436.53 | Calculated Property |
| η | 0.0005148 | Pa×s | 467.75 | Calculated Property |
| η | 0.0003680 | Pa×s | 498.96 | Calculated Property |
| η | 0.0002736 | Pa×s | 530.18 | Calculated Property |
| η | 0.0002103 | Pa×s | 561.40 | Calculated Property |
| η | 0.0001661 | Pa×s | 592.61 | Calculated Property |
| η | 0.0001344 | Pa×s | 623.83 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, butyl 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
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