- InChI
- InChI=1S/C17H22O5/c1-12(2)11-21-16(19)5-4-6-17(20)22-15-9-7-14(8-10-15)13(3)18/h7-10,12H,4-6,11H2,1-3H3
- InChI Key
- XXODERYIRAVZRM-UHFFFAOYSA-N
- Formula
- C17H22O5
- SMILES
-
CC(=O)c1ccc(OC(=O)CCCC(=O)OCC(
C)C)cc1 - Molecular Weight1
- 306.35
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -927.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.164 | Crippen Calculated Property | |
| McVol | 243.080 | ml/mol | McGowan Calculated Property |
| Pc | 1661.90 | kPa | Joback Calculated Property |
| Inp | [2407.00; 2407.00] |
|
|
| Inp | 2407.00 | NIST | |
| Inp | 2407.00 | NIST | |
| Tboil | 631.39 | K | Relay (1.0) Calculated Property |
| Tc | 835.39 | K | Relay (1.0) Calculated Property |
| Tfus | 335.40 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [344.69; 780.58] | 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 | 2.43240e+01 | |||
| Coefficient B | 1.34876e+00 | |||
| Coefficient C | -6.60460e-04 | |||
| Coefficient D | 6.79600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 344.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 421.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 491.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 553.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 608.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 655.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 696.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 730.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 758.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 780.58 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011278; 0.0000945] | Pa×s | [439.88; 696.97] |
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 | -1.35092e+01 | |||
| Coefficient B | 2.95677e+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. | 439.88 | |||
| Temperature range, max. | 696.97 | |||
| η | 0.0011278 | Pa×s | 439.88 | Calculated Property |
| η | 0.0007485 | Pa×s | 468.45 | Calculated Property |
| η | 0.0005208 | Pa×s | 497.01 | Calculated Property |
| η | 0.0003769 | Pa×s | 525.58 | Calculated Property |
| η | 0.0002820 | Pa×s | 554.14 | Calculated Property |
| η | 0.0002171 | Pa×s | 582.71 | Calculated Property |
| η | 0.0001713 | Pa×s | 611.28 | Calculated Property |
| η | 0.0001380 | Pa×s | 639.84 | Calculated Property |
| η | 0.0001133 | Pa×s | 668.41 | Calculated Property |
| η | 0.0000945 | Pa×s | 696.97 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 4-acetylphenyl isobutyl ester.
Sources
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