- InChI
- InChI=1S/C18H28O6/c19-17(23-11-13-5-3-9-21-13)15-7-1-2-8-16(15)18(20)24-12-14-6-4-10-22-14/h13-16H,1-12H2
- InChI Key
- YKLOZNRRBGPWAL-UHFFFAOYSA-N
- Formula
- C18H28O6
- SMILES
-
O=C(OCC1CCCO1)C1CCCCC1C(=O)OCC
1CCCO1 - Molecular Weight1
- 340.41
- 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).
- 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 | -1154.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.66 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.237 | Crippen Calculated Property | |
| McVol | 258.520 | ml/mol | McGowan Calculated Property |
| Inp | [2576.00; 2576.00] |
|
|
| Inp | 2576.00 | NIST | |
| Inp | 2576.00 | NIST | |
| Tboil | 661.57 | K | Relay (1.0) Calculated Property |
| Tfus | 326.98 | 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 | [352.42; 961.55] | 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 | -1.08648e+02 | |||
| Coefficient B | 1.95720e+00 | |||
| Coefficient C | -1.01880e-03 | |||
| Coefficient D | 1.31800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 352.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 462.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 560.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 647.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 723.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 790.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 846.73 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 893.84 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 931.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 961.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021673; 0.0001831] | Pa×s | [455.36; 738.24] |
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 | -1.25838e+01 | |||
| Coefficient B | 2.93688e+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. | 455.36 | |||
| Temperature range, max. | 738.24 | |||
| η | 0.0021673 | Pa×s | 455.36 | Calculated Property |
| η | 0.0014291 | Pa×s | 486.79 | Calculated Property |
| η | 0.0009912 | Pa×s | 518.22 | Calculated Property |
| η | 0.0007168 | Pa×s | 549.65 | Calculated Property |
| η | 0.0005369 | Pa×s | 581.08 | Calculated Property |
| η | 0.0004142 | Pa×s | 612.52 | Calculated Property |
| η | 0.0003278 | Pa×s | 643.95 | Calculated Property |
| η | 0.0002651 | Pa×s | 675.38 | Calculated Property |
| η | 0.0002185 | Pa×s | 706.81 | Calculated Property |
| η | 0.0001831 | Pa×s | 738.24 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, difurfuryl 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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