- InChI
- InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3
- InChI Key
- XDOGFYDZGUDBQY-UHFFFAOYSA-N
- Formula
- C15H30O2
- SMILES
- CCCCCCCCCC(=O)OCCC(C)C
- Molecular Weight1
- 242.40
- CAS
- 2306-91-4
- Other Names
-
- iso-Amyl n-decanoate
- 3-Methylbuthyl ester of pentadecanoic acid
- 3-Methylbutyl decanoate
- Isoamyl decanoate
- Isopentyl decanoate
- 3-Methylbuthyl ester pentadecanoic acid
- 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 | 0.7615 | Relay (1.0) Calculated Property | |
| ΔfG° | -237.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -678.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.716 | Crippen Calculated Property | |
| McVol | 229.650 | ml/mol | McGowan Calculated Property |
| Pc | 1429.38 | kPa | Joback Calculated Property |
| Inp | [1615.00; 1653.40] |
|
|
| Inp | Outlier 1615.00 | NIST | |
| Inp | 1653.40 | NIST | |
| Inp | 1647.00 | NIST | |
| Inp | 1627.00 | NIST | |
| Inp | 1647.00 | NIST | |
| Inp | 1649.00 | NIST | |
| Inp | 1651.00 | NIST | |
| Inp | 1644.00 | NIST | |
| Inp | 1641.00 | NIST | |
| Inp | 1646.00 | NIST | |
| Inp | 1633.00 | NIST | |
| Inp | 1633.00 | NIST | |
| Inp | 1644.00 | NIST | |
| Inp | 1644.00 | NIST | |
| Inp | 1646.00 | NIST | |
| I | [1840.00; 1871.00] |
|
|
| I | 1851.00 | NIST | |
| I | 1859.00 | NIST | |
| I | 1863.00 | NIST | |
| I | 1864.00 | NIST | |
| I | 1866.00 | NIST | |
| I | 1868.00 | NIST | |
| I | 1871.00 | NIST | |
| I | 1863.00 | NIST | |
| I | 1871.00 | NIST | |
| I | 1856.00 | NIST | |
| I | 1861.00 | NIST | |
| I | 1853.00 | NIST | |
| I | 1848.00 | NIST | |
| I | Outlier 1840.00 | NIST | |
| I | 1864.00 | NIST | |
| I | 1859.00 | NIST | |
| I | 1863.00 | NIST | |
| Tboil | 543.33 | K | Relay (1.0) Calculated Property |
| Tc | 719.46 | K | Relay (1.0) Calculated Property |
| Tfus | 235.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.885 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [339.71; 801.84] | 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 | 1.29800e+01 | |||
| Coefficient B | 1.37996e+00 | |||
| Coefficient C | -7.00800e-04 | |||
| Coefficient D | 1.09700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 339.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 418.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 489.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 553.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 609.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 659.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 703.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 742.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 774.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 801.84 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0059625; 0.0001773] | Pa×s | [286.14; 537.64] |
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 | -1.26374e+01 | |||
| Coefficient B | 2.15038e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 286.14 | |||
| Temperature range, max. | 537.64 | |||
| η | 0.0059625 | Pa×s | 286.14 | Calculated Property |
| η | 0.0030553 | Pa×s | 314.08 | Calculated Property |
| η | 0.0017463 | Pa×s | 342.03 | Calculated Property |
| η | 0.0010861 | Pa×s | 369.97 | Calculated Property |
| η | 0.0007221 | Pa×s | 397.92 | Calculated Property |
| η | 0.0005065 | Pa×s | 425.86 | Calculated Property |
| η | 0.0003712 | Pa×s | 453.81 | Calculated Property |
| η | 0.0002820 | Pa×s | 481.75 | Calculated Property |
| η | 0.0002208 | Pa×s | 509.69 | Calculated Property |
| η | 0.0001773 | Pa×s | 537.64 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentadecanoic acid, 3-methylbutyl ester.
Sources
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