- InChI
- InChI=1S/C17H32O4/c1-4-5-6-9-13-20-16(18)10-7-8-11-17(19)21-14-12-15(2)3/h15H,4-14H2,1-3H3
- InChI Key
- PKUSJQIUSYROMX-UHFFFAOYSA-N
- Formula
- C17H32O4
- SMILES
- CCCCCCOC(=O)CCCCC(=O)OCCC(C)C
- Molecular Weight1
- 300.44
- 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 | 0.9062 | Relay (1.0) Calculated Property | |
| ΔfG° | -530.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1021.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.260 | Crippen Calculated Property | |
| McVol | 265.270 | ml/mol | McGowan Calculated Property |
| Pc | 1246.85 | kPa | Joback Calculated Property |
| Inp | [2014.00; 2014.00] |
|
|
| Inp | 2014.00 | NIST | |
| Inp | 2014.00 | NIST | |
| Tboil | 588.62 | K | Relay (1.0) Calculated Property |
| Tc | 753.48 | K | Relay (1.0) Calculated Property |
| Tfus | 240.26 | K | Relay (1.0) Calculated Property |
| Vc | 1.023 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [398.48; 913.13] | 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 | 3.65710e+01 | |||
| Coefficient B | 1.51516e+00 | |||
| Coefficient C | -7.15000e-04 | |||
| Coefficient D | 7.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 398.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 486.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 566.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 637.96 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 701.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 758.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 807.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 849.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 884.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 913.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0029834; 0.0001064] | Pa×s | [351.01; 614.59] |
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 | -1.35878e+01 | |||
| Coefficient B | 2.72842e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 351.01 | |||
| Temperature range, max. | 614.59 | |||
| η | 0.0029834 | Pa×s | 351.01 | Calculated Property |
| η | 0.0016396 | Pa×s | 380.30 | Calculated Property |
| η | 0.0009816 | Pa×s | 409.58 | Calculated Property |
| η | 0.0006294 | Pa×s | 438.87 | Calculated Property |
| η | 0.0004266 | Pa×s | 468.15 | Calculated Property |
| η | 0.0003027 | Pa×s | 497.44 | Calculated Property |
| η | 0.0002231 | Pa×s | 526.73 | Calculated Property |
| η | 0.0001698 | Pa×s | 556.01 | Calculated Property |
| η | 0.0001329 | Pa×s | 585.30 | Calculated Property |
| η | 0.0001064 | Pa×s | 614.59 | Calculated Property |
Similar Compounds
Find more compounds similar to Adipic acid, hexyl 3-methylbutyl ester.
Sources
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