- InChI
- InChI=1S/C22H32O4/c1-2-3-9-16-25-21(23)19-14-7-8-15-20(19)22(24)26-17-10-13-18-11-5-4-6-12-18/h4-6,11-12,19-20H,2-3,7-10,13-17H2,1H3
- InChI Key
- XNGQHDLQLBWWOB-UHFFFAOYSA-N
- Formula
- C22H32O4
- SMILES
-
CCCCCOC(=O)C1CCCCC1C(=O)OCCCc1
ccccc1 - Molecular Weight1
- 360.49
- 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 | 0.8651 | Relay (1.0) Calculated Property | |
| ΔfG° | -357.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -803.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.702 | Crippen Calculated Property | |
| McVol | 301.100 | ml/mol | McGowan Calculated Property |
| Pc | 1260.16 | kPa | Joback Calculated Property |
| Inp | [2648.00; 2648.00] |
|
|
| Inp | 2648.00 | NIST | |
| Inp | 2648.00 | NIST | |
| Tboil | 667.67 | K | Relay (1.0) Calculated Property |
| Tc | 889.56 | K | Relay (1.0) Calculated Property |
| Tfus | 302.51 | K | Relay (1.0) Calculated Property |
| Vc | 1.097 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [411.75; 1043.76] | 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 | -5.98630e+01 | |||
| Coefficient B | 2.00092e+00 | |||
| Coefficient C | -1.04060e-03 | |||
| Coefficient D | 1.43300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 411.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 524.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 624.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 714.54 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 793.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 862.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 921.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 970.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1011.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1043.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010593; 0.0000707] | Pa×s | [451.92; 751.13] |
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 | -1.36465e+01 | |||
| Coefficient B | 3.07140e+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. | 451.92 | |||
| Temperature range, max. | 751.13 | |||
| η | 0.0010593 | Pa×s | 451.92 | Calculated Property |
| η | 0.0006649 | Pa×s | 485.17 | Calculated Property |
| η | 0.0004430 | Pa×s | 518.41 | Calculated Property |
| η | 0.0003100 | Pa×s | 551.66 | Calculated Property |
| η | 0.0002259 | Pa×s | 584.90 | Calculated Property |
| η | 0.0001703 | Pa×s | 618.15 | Calculated Property |
| η | 0.0001322 | Pa×s | 651.39 | Calculated Property |
| η | 0.0001051 | Pa×s | 684.64 | Calculated Property |
| η | 0.0000854 | Pa×s | 717.88 | Calculated Property |
| η | 0.0000707 | Pa×s | 751.13 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, pentyl 3-phenylpropyl ester.
Sources
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