- InChI
- InChI=1S/C21H36O4/c1-2-3-9-15-24-20(22)18-12-7-8-13-19(18)21(23)25-16-14-17-10-5-4-6-11-17/h17-19H,2-16H2,1H3
- InChI Key
- MWJWABNRDZWNJJ-UHFFFAOYSA-N
- Formula
- C21H36O4
- SMILES
-
CCCCCOC(=O)C1CCCCC1C(=O)OCCC1C
CCCC1 - Molecular Weight1
- 352.51
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7981 | Relay (1.0) Calculated Property | |
| ΔfG° | -453.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1014.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.040 | Crippen Calculated Property | |
| McVol | 299.910 | ml/mol | McGowan Calculated Property |
| Pc | 1233.74 | kPa | Joback Calculated Property |
| Inp | [2497.00; 2497.00] |
|
|
| Inp | 2497.00 | NIST | |
| Inp | 2497.00 | NIST | |
| Tboil | 656.09 | K | Relay (1.0) Calculated Property |
| Tc | 876.60 | K | Relay (1.0) Calculated Property |
| Tfus | 294.95 | K | Relay (1.0) Calculated Property |
| Vc | 1.095 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [409.67; 1095.77] | 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 | -9.06540e+01 | |||
| Coefficient B | 2.10692e+00 | |||
| Coefficient C | -1.03600e-03 | |||
| Coefficient D | 1.15500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 409.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 530.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 638.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 735.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 821.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 896.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 961.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1015.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1060.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1095.77 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017752; 0.0000832] | Pa×s | [421.61; 727.69] |
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 | -1.36109e+01 | |||
| Coefficient B | 3.06809e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 421.61 | |||
| Temperature range, max. | 727.69 | |||
| η | 0.0017752 | Pa×s | 421.61 | Calculated Property |
| η | 0.0010312 | Pa×s | 455.62 | Calculated Property |
| η | 0.0006460 | Pa×s | 489.63 | Calculated Property |
| η | 0.0004300 | Pa×s | 523.64 | Calculated Property |
| η | 0.0003008 | Pa×s | 557.65 | Calculated Property |
| η | 0.0002192 | Pa×s | 591.66 | Calculated Property |
| η | 0.0001654 | Pa×s | 625.66 | Calculated Property |
| η | 0.0001284 | Pa×s | 659.67 | Calculated Property |
| η | 0.0001023 | Pa×s | 693.68 | Calculated Property |
| η | 0.0000832 | Pa×s | 727.69 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 2-cyclohexylethyl pentyl ester.
Sources
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