- InChI
- InChI=1S/C21H32O4/c1-17(2)16-18(3)25-21(23)13-9-5-8-12-20(22)24-15-14-19-10-6-4-7-11-19/h4,6-7,10-11,17-18H,5,8-9,12-16H2,1-3H3
- InChI Key
- LEOFOFKKQGTXHN-UHFFFAOYSA-N
- Formula
- C21H32O4
- SMILES
-
CC(C)CC(C)OC(=O)CCCCCC(=O)OCCc
1ccccc1 - Molecular Weight1
- 348.48
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 45.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.73 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.701 | Crippen Calculated Property | |
| McVol | 297.870 | ml/mol | McGowan Calculated Property |
| Pc | 1208.15 | kPa | Joback Calculated Property |
| Inp | [2661.00; 2661.00] |
|
|
| Inp | 2661.00 | NIST | |
| Inp | 2661.00 | NIST | |
| Tboil | 635.63 | K | Relay (1.0) Calculated Property |
| Tfus | 270.42 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 | [425.76; 1001.51] | 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 | -2.65200e+00 | |||
| Coefficient B | 1.82216e+00 | |||
| Coefficient C | -9.67000e-04 | |||
| Coefficient D | 1.49000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 425.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 527.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 618.80 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 699.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 771.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 833.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 887.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 933.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 970.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1001.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015664; 0.0000551] | Pa×s | [407.51; 714.31] |
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 | -1.42534e+01 | |||
| Coefficient B | 3.17630e+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. | 407.51 | |||
| Temperature range, max. | 714.31 | |||
| η | 0.0015664 | Pa×s | 407.51 | Calculated Property |
| η | 0.0008582 | Pa×s | 441.60 | Calculated Property |
| η | 0.0005125 | Pa×s | 475.69 | Calculated Property |
| η | 0.0003279 | Pa×s | 509.78 | Calculated Property |
| η | 0.0002219 | Pa×s | 543.87 | Calculated Property |
| η | 0.0001573 | Pa×s | 577.96 | Calculated Property |
| η | 0.0001158 | Pa×s | 612.04 | Calculated Property |
| η | 0.0000881 | Pa×s | 646.13 | Calculated Property |
| η | 0.0000688 | Pa×s | 680.22 | Calculated Property |
| η | 0.0000551 | Pa×s | 714.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 4-methyl-2-pentyl phenethyl ester.
Sources
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