- InChI
- InChI=1S/C21H24O4/c1-16-6-3-8-18(12-16)14-24-20(22)10-5-11-21(23)25-15-19-9-4-7-17(2)13-19/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3
- InChI Key
- JPVAVXIJQUCDOP-UHFFFAOYSA-N
- Formula
- C21H24O4
- SMILES
-
Cc1cccc(COC(=O)CCCC(=O)OCc2ccc
c(C)c2)c1 - Molecular Weight1
- 340.42
- 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 | 0.8888 | Relay (1.0) Calculated Property | |
| ΔfG° | -289.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -615.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.260 | Crippen Calculated Property | |
| McVol | 274.110 | ml/mol | McGowan Calculated Property |
| Pc | 1488.44 | kPa | Joback Calculated Property |
| Inp | [2954.00; 2954.00] |
|
|
| Inp | 2954.00 | NIST | |
| Inp | 2954.00 | NIST | |
| Tboil | 665.75 | K | Relay (1.0) Calculated Property |
| Tc | 906.34 | K | Relay (1.0) Calculated Property |
| Tfus | 306.35 | K | Relay (1.0) Calculated Property |
| Vc | 1.015 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [374.23; 875.83] | 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 | -4.59500e+00 | |||
| Coefficient B | 1.61244e+00 | |||
| Coefficient C | -8.57720e-04 | |||
| Coefficient D | 1.25700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 374.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 464.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 544.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 615.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 678.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 732.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 779.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 818.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 850.48 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 875.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005504; 0.0000619] | Pa×s | [488.97; 755.21] |
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 | -1.37048e+01 | |||
| Coefficient B | 3.03156e+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. | 488.97 | |||
| Temperature range, max. | 755.21 | |||
| η | 0.0005504 | Pa×s | 488.97 | Calculated Property |
| η | 0.0003864 | Pa×s | 518.55 | Calculated Property |
| η | 0.0002819 | Pa×s | 548.13 | Calculated Property |
| η | 0.0002123 | Pa×s | 577.72 | Calculated Property |
| η | 0.0001644 | Pa×s | 607.30 | Calculated Property |
| η | 0.0001304 | Pa×s | 636.88 | Calculated Property |
| η | 0.0001056 | Pa×s | 666.46 | Calculated Property |
| η | 0.0000870 | Pa×s | 696.05 | Calculated Property |
| η | 0.0000729 | Pa×s | 725.63 | Calculated Property |
| η | 0.0000619 | Pa×s | 755.21 | Calculated Property |
Similar Compounds
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Sources
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