- InChI
- InChI=1S/C16H30O5/c1-5-7-9-14(8-6-2)21-16(18)12-19-11-15(17)20-10-13(3)4/h13-14H,5-12H2,1-4H3
- InChI Key
- WCWHIFPMHUMXHK-UHFFFAOYSA-N
- Formula
- C16H30O5
- SMILES
-
CCCCC(CCC)OC(=O)COCC(=O)OCC(C)
C - Molecular Weight1
- 302.41
- 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 | -1139.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.104 | Crippen Calculated Property | |
| McVol | 257.050 | ml/mol | McGowan Calculated Property |
| Pc | 1327.14 | kPa | Joback Calculated Property |
| Inp | [2287.00; 2287.00] |
|
|
| Inp | 2287.00 | NIST | |
| Inp | 2287.00 | NIST | |
| Tboil | 587.35 | K | Relay (1.0) Calculated Property |
| Tc | 747.36 | K | Relay (1.0) Calculated Property |
| Tfus | 238.81 | 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 | [392.35; 880.58] | 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 | 6.12980e+01 | |||
| Coefficient B | 1.36288e+00 | |||
| Coefficient C | -5.52800e-04 | |||
| Coefficient D | 9.20000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 392.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 474.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 549.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 618.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 679.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 733.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 780.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 820.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 854.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 880.58 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028823; 0.0000858] | Pa×s | [346.97; 615.60] |
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 | -1.39022e+01 | |||
| Coefficient B | 2.79417e+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. | 346.97 | |||
| Temperature range, max. | 615.60 | |||
| η | 0.0028823 | Pa×s | 346.97 | Calculated Property |
| η | 0.0015231 | Pa×s | 376.82 | Calculated Property |
| η | 0.0008838 | Pa×s | 406.66 | Calculated Property |
| η | 0.0005525 | Pa×s | 436.51 | Calculated Property |
| η | 0.0003668 | Pa×s | 466.36 | Calculated Property |
| η | 0.0002558 | Pa×s | 496.21 | Calculated Property |
| η | 0.0001858 | Pa×s | 526.05 | Calculated Property |
| η | 0.0001397 | Pa×s | 555.90 | Calculated Property |
| η | 0.0001082 | Pa×s | 585.75 | Calculated Property |
| η | 0.0000858 | Pa×s | 615.60 | Calculated Property |
Similar Compounds
Find more compounds similar to Diglycolic acid, isobutyl oct-4-yl ester.
Sources
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