- InChI
- InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3
- InChI Key
- NXBIDOXPIIWDMX-UHFFFAOYSA-N
- Formula
- C21H42O2
- SMILES
- CCCCCCCCCCCCCCCC(=O)OCCC(C)C
- Molecular Weight1
- 326.56
- CAS
- 81974-61-0
- Other Names
-
- isopentyl hexadecanoate
- 3-methylbutyl palmitate
- 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.
- 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 | 0.9734 | Relay (1.0) Calculated Property | |
| ΔfG° | -186.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -800.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.057 | Crippen Calculated Property | |
| McVol | 314.190 | ml/mol | McGowan Calculated Property |
| Pc | 963.87 | kPa | Joback Calculated Property |
| Inp | [2246.00; 2260.00] |
|
|
| Inp | 2260.00 | NIST | |
| Inp | 2246.00 | NIST | |
| Inp | 2260.00 | NIST | |
| Inp | 2246.00 | NIST | |
| I | [2479.00; 2479.00] |
|
|
| I | 2479.00 | NIST | |
| I | 2479.00 | NIST | |
| Tboil | 600.37 | K | Relay (1.0) Calculated Property |
| Tc | 780.98 | K | Relay (1.0) Calculated Property |
| Tfus | 277.05 | K | Relay (1.0) Calculated Property |
| Vc | 1.224 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [466.99; 1111.39] | 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 | 7.52600e+00 | |||
| Coefficient B | 1.94996e+00 | |||
| Coefficient C | -1.02720e-03 | |||
| Coefficient D | 1.81100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 466.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 576.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 675.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 764.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 843.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 912.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 974.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1027.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1072.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1111.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028578; 0.0000944] | Pa×s | [353.76; 636.53] |
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 | -1.35334e+01 | |||
| Coefficient B | 2.71534e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 353.76 | |||
| Temperature range, max. | 636.53 | |||
| η | 0.0028578 | Pa×s | 353.76 | Calculated Property |
| η | 0.0015280 | Pa×s | 385.18 | Calculated Property |
| η | 0.0008979 | Pa×s | 416.60 | Calculated Property |
| η | 0.0005685 | Pa×s | 448.02 | Calculated Property |
| η | 0.0003821 | Pa×s | 479.44 | Calculated Property |
| η | 0.0002697 | Pa×s | 510.85 | Calculated Property |
| η | 0.0001982 | Pa×s | 542.27 | Calculated Property |
| η | 0.0001507 | Pa×s | 573.69 | Calculated Property |
| η | 0.0001179 | Pa×s | 605.11 | Calculated Property |
| η | 0.0000944 | Pa×s | 636.53 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-methylbutyl hexadecanoate.
Sources
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