- 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
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -110.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -726.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 49.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.11 | kJ/mol | Joback Calculated Property |
| log10WS | -7.23 | Crippen Calculated Property | |
| logPoct/wat | 7.057 | Crippen Calculated Property | |
| McVol | 314.190 | ml/mol | McGowan Calculated Property |
| Pc | 988.88 | kPa | Joback Calculated Property |
| Inp | [2246.00; 2260.00] |
|
|
| Inp | 2260.00 | NIST | |
| Inp | 2246.00 | NIST | |
| Inp | 2246.00 | NIST | |
| Inp | 2260.00 | NIST | |
| I | [2479.00; 2479.00] |
|
|
| I | 2479.00 | NIST | |
| I | 2479.00 | NIST | |
| Tboil | 755.73 | K | Joback Calculated Property |
| Tc | 930.28 | K | Joback Calculated Property |
| Tfus | 383.59 | K | Joback Calculated Property |
| Vc | 1.230 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [969.75; 1076.91] | J/mol×K | [755.73; 930.28] |
|
| Cp,gas | 969.75 | J/mol×K | 755.73 | Joback Calculated Property |
| Cp,gas | 989.99 | J/mol×K | 784.82 | Joback Calculated Property |
| Cp,gas | 1009.24 | J/mol×K | 813.91 | Joback Calculated Property |
| Cp,gas | 1027.53 | J/mol×K | 843.00 | Joback Calculated Property |
| Cp,gas | 1044.89 | J/mol×K | 872.09 | Joback Calculated Property |
| Cp,gas | 1061.34 | J/mol×K | 901.19 | Joback Calculated Property |
| Cp,gas | 1076.91 | J/mol×K | 930.28 | Joback Calculated Property |
| η | [0.0000590; 0.0018724] | Pa×s | [383.59; 755.73] |
|
| η | 0.0018724 | Pa×s | 383.59 | Joback Calculated Property |
| η | 0.0007045 | Pa×s | 445.61 | Joback Calculated Property |
| η | 0.0003366 | Pa×s | 507.64 | Joback Calculated Property |
| η | 0.0001889 | Pa×s | 569.66 | Joback Calculated Property |
| η | 0.0001187 | Pa×s | 631.68 | Joback Calculated Property |
| η | 0.0000811 | Pa×s | 693.71 | Joback Calculated Property |
| η | 0.0000590 | Pa×s | 755.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-methylbutyl hexadecanoate.
Sources
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