- InChI
- InChI=1S/C21H38O4/c1-4-5-6-7-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-11-12-17(2)3/h17-19H,4-16H2,1-3H3
- InChI Key
- XHROFWQSRSEREH-UHFFFAOYSA-N
- Formula
- C21H38O4
- SMILES
-
CCCCCCCOC(=O)C1CCCCC1C(=O)OCCC
C(C)C - Molecular Weight1
- 354.53
- 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 | 0.8861 | Relay (1.0) Calculated Property | |
| ΔfG° | -480.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1050.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.286 | Crippen Calculated Property | |
| McVol | 310.770 | ml/mol | McGowan Calculated Property |
| Pc | 1079.22 | kPa | Joback Calculated Property |
| Inp | [2363.00; 2363.00] |
|
|
| Inp | 2363.00 | NIST | |
| Inp | 2363.00 | NIST | |
| Tboil | 627.55 | K | Relay (1.0) Calculated Property |
| Tc | 833.96 | K | Relay (1.0) Calculated Property |
| Tfus | 283.70 | K | Relay (1.0) Calculated Property |
| Vc | 1.147 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [447.48; 1111.23] | 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 | -2.67310e+01 | |||
| Coefficient B | 1.99076e+00 | |||
| Coefficient C | -9.58200e-04 | |||
| Coefficient D | 1.05400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 447.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 562.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 666.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 759.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 841.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 914.45 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 977.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1030.93 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1075.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1111.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019387; 0.0000772] | Pa×s | [399.23; 702.44] |
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 | -1.37142e+01 | |||
| Coefficient B | 2.98164e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 399.23 | |||
| Temperature range, max. | 702.44 | |||
| η | 0.0019387 | Pa×s | 399.23 | Calculated Property |
| η | 0.0010842 | Pa×s | 432.92 | Calculated Property |
| η | 0.0006594 | Pa×s | 466.61 | Calculated Property |
| η | 0.0004288 | Pa×s | 500.30 | Calculated Property |
| η | 0.0002944 | Pa×s | 533.99 | Calculated Property |
| η | 0.0002114 | Pa×s | 567.68 | Calculated Property |
| η | 0.0001575 | Pa×s | 601.37 | Calculated Property |
| η | 0.0001211 | Pa×s | 635.06 | Calculated Property |
| η | 0.0000956 | Pa×s | 668.75 | Calculated Property |
| η | 0.0000772 | Pa×s | 702.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, heptyl isohexyl ester.
Sources
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