- InChI
- InChI=1S/C13H24O5/c1-5-6-11(4)18-13(15)9-16-8-12(14)17-7-10(2)3/h10-11H,5-9H2,1-4H3
- InChI Key
- DTDIQGBHSLYSEM-UHFFFAOYSA-N
- Formula
- C13H24O5
- SMILES
- CCCC(C)OC(=O)COCC(=O)OCC(C)C
- Molecular Weight1
- 260.33
- 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 | -1092.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.934 | Crippen Calculated Property | |
| McVol | 214.780 | ml/mol | McGowan Calculated Property |
| Pc | 1656.49 | kPa | Joback Calculated Property |
| Inp | [1996.00; 1996.00] |
|
|
| Inp | 1996.00 | NIST | |
| Inp | 1996.00 | NIST | |
| Tboil | 551.28 | K | Relay (1.0) Calculated Property |
| Tc | 714.01 | K | Relay (1.0) Calculated Property |
| Tfus | 238.68 | 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 | [328.71; 725.81] | 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 | 6.40250e+01 | |||
| Coefficient B | 1.07788e+00 | |||
| Coefficient C | -3.89600e-04 | |||
| Coefficient D | -2.65000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 328.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 395.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 456.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 512.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 562.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 606.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 645.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 678.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 705.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 725.81 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043631; 0.0001192] | Pa×s | [313.16; 568.23] |
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 | -1.34550e+01 | |||
| Coefficient B | 2.51169e+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. | 313.16 | |||
| Temperature range, max. | 568.23 | |||
| η | 0.0043631 | Pa×s | 313.16 | Calculated Property |
| η | 0.0022424 | Pa×s | 341.50 | Calculated Property |
| η | 0.0012763 | Pa×s | 369.84 | Calculated Property |
| η | 0.0007871 | Pa×s | 398.18 | Calculated Property |
| η | 0.0005176 | Pa×s | 426.52 | Calculated Property |
| η | 0.0003586 | Pa×s | 454.86 | Calculated Property |
| η | 0.0002594 | Pa×s | 483.20 | Calculated Property |
| η | 0.0001945 | Pa×s | 511.54 | Calculated Property |
| η | 0.0001503 | Pa×s | 539.88 | Calculated Property |
| η | 0.0001192 | Pa×s | 568.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Diglycolic acid, isobutyl 2-pentyl ester.
Sources
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