- InChI
- InChI=1S/C16H22O5/c1-2-10-20-15(17)12-19-13-16(18)21-11-6-9-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
- InChI Key
- BTHGVXMPAVDFEP-UHFFFAOYSA-N
- Formula
- C16H22O5
- SMILES
- CCCOC(=O)COCC(=O)OCCCc1ccccc1
- Molecular Weight1
- 294.34
- 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 | 0.8512 | Relay (1.0) Calculated Property | |
| ΔfG° | -529.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -862.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.132 | Crippen Calculated Property | |
| McVol | 233.290 | ml/mol | McGowan Calculated Property |
| Pc | 1693.51 | kPa | Joback Calculated Property |
| Inp | [2722.00; 2722.00] |
|
|
| Inp | 2722.00 | NIST | |
| Inp | 2722.00 | NIST | |
| Tboil | 635.56 | K | Relay (1.0) Calculated Property |
| Tc | 810.02 | K | Relay (1.0) Calculated Property |
| Tfus | 270.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.871 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [335.72; 760.98] | 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 | 3.07570e+01 | |||
| Coefficient B | 1.27212e+00 | |||
| Coefficient C | -5.77600e-04 | |||
| Coefficient D | 3.57000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 335.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 410.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 477.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 537.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 591.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 638.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 678.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 712.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 739.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 760.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012027; 0.0000910] | Pa×s | [403.39; 649.03] |
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 | -1.35452e+01 | |||
| Coefficient B | 2.75195e+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. | 403.39 | |||
| Temperature range, max. | 649.03 | |||
| η | 0.0012027 | Pa×s | 403.39 | Calculated Property |
| η | 0.0007806 | Pa×s | 430.68 | Calculated Property |
| η | 0.0005334 | Pa×s | 457.98 | Calculated Property |
| η | 0.0003804 | Pa×s | 485.27 | Calculated Property |
| η | 0.0002813 | Pa×s | 512.56 | Calculated Property |
| η | 0.0002144 | Pa×s | 539.85 | Calculated Property |
| η | 0.0001678 | Pa×s | 567.15 | Calculated Property |
| η | 0.0001343 | Pa×s | 594.44 | Calculated Property |
| η | 0.0001096 | Pa×s | 621.73 | Calculated Property |
| η | 0.0000910 | Pa×s | 649.03 | Calculated Property |
Similar Compounds
Find more compounds similar to Diglycolic acid, 3-phenylpropyl propyl ester.
Sources
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