- InChI
- InChI=1S/C15H28O4/c1-9(2)13(19-15(17)11(5)6)12(7)8-18-14(16)10(3)4/h9-13H,8H2,1-7H3
- InChI Key
- SMGFBRCVKRXTLC-UHFFFAOYSA-N
- Formula
- C15H28O4
- SMILES
-
CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)
C(C)C - Molecular Weight1
- 272.38
- ω : Acentric Factor.
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- I : 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 | 0.6789 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -990.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.86 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.046 | Crippen Calculated Property | |
| McVol | 237.090 | ml/mol | McGowan Calculated Property |
| Pc | 1470.23 | kPa | Joback Calculated Property |
| I | [1875.00; 1875.00] |
|
|
| I | 1875.00 | NIST | |
| I | 1875.00 | NIST | |
| Tboil | 529.58 | K | Relay (1.0) Calculated Property |
| Tc | 704.83 | K | Relay (1.0) Calculated Property |
| Tfus | 253.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.874 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy, 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 | [354.79; 812.10] | 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 | 3.16610e+01 | |||
| Coefficient B | 1.34884e+00 | |||
| Coefficient C | -6.19000e-04 | |||
| Coefficient D | 5.06000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 354.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 433.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 505.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 569.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 626.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 676.76 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 720.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 757.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 787.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 812.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0223954; 0.0000963] | Pa×s | [268.47; 588.18] |
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 | -1.38238e+01 | |||
| Coefficient B | 2.69138e+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. | 268.47 | |||
| Temperature range, max. | 588.18 | |||
| η | 0.0223954 | Pa×s | 268.47 | Calculated Property |
| η | 0.0069406 | Pa×s | 303.99 | Calculated Property |
| η | 0.0027485 | Pa×s | 339.52 | Calculated Property |
| η | 0.0012972 | Pa×s | 375.04 | Calculated Property |
| η | 0.0006972 | Pa×s | 410.56 | Calculated Property |
| η | 0.0004137 | Pa×s | 446.09 | Calculated Property |
| η | 0.0002651 | Pa×s | 481.61 | Calculated Property |
| η | 0.0001806 | Pa×s | 517.13 | Calculated Property |
| η | 0.0001292 | Pa×s | 552.66 | Calculated Property |
| η | 0.0000963 | Pa×s | 588.18 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,4-Trimethylpentane-1,3-diol diisobutyrate.
Sources
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