- InChI
- InChI=1S/C21H32O4/c1-2-3-10-17-24-20(22)15-8-5-9-16-21(23)25-18-11-14-19-12-6-4-7-13-19/h4,6-7,12-13H,2-3,5,8-11,14-18H2,1H3
- InChI Key
- QVLPSNQDIURNQC-UHFFFAOYSA-N
- Formula
- C21H32O4
- SMILES
-
CCCCCOC(=O)CCCCCC(=O)OCCCc1ccc
cc1 - Molecular Weight1
- 348.48
- 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 | 1.0049 | Relay (1.0) Calculated Property | |
| ΔfG° | -382.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -844.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 52.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.846 | Crippen Calculated Property | |
| McVol | 297.870 | ml/mol | McGowan Calculated Property |
| Pc | 1194.82 | kPa | Joback Calculated Property |
| Inp | [2676.00; 2676.00] |
|
|
| Inp | 2676.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Tboil | 651.93 | K | Relay (1.0) Calculated Property |
| Tc | 837.38 | K | Relay (1.0) Calculated Property |
| Tfus | 278.17 | K | Relay (1.0) Calculated Property |
| Vc | 1.126 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [426.39; 1000.43] | 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 | 7.12000e-01 | |||
| Coefficient B | 1.81032e+00 | |||
| Coefficient C | -9.60600e-04 | |||
| Coefficient D | 1.50000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 426.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 527.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 618.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 699.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 770.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 832.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 886.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 931.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 969.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1000.43 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010094; 0.0000655] | Pa×s | [437.51; 712.56] |
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 | -1.39854e+01 | |||
| Coefficient B | 3.10066e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 437.51 | |||
| Temperature range, max. | 712.56 | |||
| η | 0.0010094 | Pa×s | 437.51 | Calculated Property |
| η | 0.0006355 | Pa×s | 468.07 | Calculated Property |
| η | 0.0004234 | Pa×s | 498.63 | Calculated Property |
| η | 0.0002957 | Pa×s | 529.19 | Calculated Property |
| η | 0.0002147 | Pa×s | 559.76 | Calculated Property |
| η | 0.0001612 | Pa×s | 590.32 | Calculated Property |
| η | 0.0001245 | Pa×s | 620.88 | Calculated Property |
| η | 0.0000985 | Pa×s | 651.44 | Calculated Property |
| η | 0.0000796 | Pa×s | 682.00 | Calculated Property |
| η | 0.0000655 | Pa×s | 712.56 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, pentyl 3-phenylpropyl ester.
Sources
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