- InChI
- InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
- InChI Key
- SHGMLOSSRPFLKG-UHFFFAOYSA-N
- Formula
- C14H28O2
- SMILES
- CCCCCCCCC(=O)OCCC(C)C
- Molecular Weight1
- 228.37
- CAS
- 7779-70-6
- Other Names
-
- Isoamyl nonoate
- Nonanoic acid, isopentyl ester
- isoamyl nonanoate
- isopentyl nonanoate
- 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).
- Ttriple : Triple Point Temperature (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 | 0.7259 | Relay (1.0) Calculated Property | |
| ΔfG° | -245.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -659.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.326 | Crippen Calculated Property | |
| McVol | 215.560 | ml/mol | McGowan Calculated Property |
| Pc | 1539.08 | kPa | Joback Calculated Property |
| Inp | [1527.00; 1559.00] |
|
|
| Inp | 1559.00 | NIST | |
| Inp | 1527.00 | NIST | |
| Inp | 1533.00 | NIST | |
| I | [1748.00; 1752.00] |
|
|
| I | 1748.00 | NIST | |
| I | 1748.00 | NIST | |
| I | 1752.00 | NIST | |
| I | 1748.00 | NIST | |
| Tboil | 530.00 | K | Relay (1.0) Calculated Property |
| Tc | 706.29 | K | Relay (1.0) Calculated Property |
| Tfus | 227.08 | K | Relay (1.0) Calculated Property |
| Ttriple | 233.20 | K | Influence of Additives (Isoamyl Laurate or Isoamyl Nonanoate) in the Solid-Liquid Equilibrium of Fatty Acid Ethyl Esters |
| Vc | 0.829 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [318.50; 750.25] | 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 | 1.38890e+01 | |||
| Coefficient B | 1.28496e+00 | |||
| Coefficient C | -6.46400e-04 | |||
| Coefficient D | 9.78000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 318.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 391.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 458.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 517.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 570.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 617.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 658.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 694.49 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 724.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 750.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0066223; 0.0001917] | Pa×s | [274.87; 522.11] |
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 | -1.24980e+01 | |||
| Coefficient B | 2.05622e+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. | 274.87 | |||
| Temperature range, max. | 522.11 | |||
| η | 0.0066223 | Pa×s | 274.87 | Calculated Property |
| η | 0.0033560 | Pa×s | 302.34 | Calculated Property |
| η | 0.0019046 | Pa×s | 329.81 | Calculated Property |
| η | 0.0011793 | Pa×s | 357.28 | Calculated Property |
| η | 0.0007819 | Pa×s | 384.75 | Calculated Property |
| η | 0.0005476 | Pa×s | 412.22 | Calculated Property |
| η | 0.0004010 | Pa×s | 439.69 | Calculated Property |
| η | 0.0003046 | Pa×s | 467.17 | Calculated Property |
| η | 0.0002385 | Pa×s | 494.64 | Calculated Property |
| η | 0.0001917 | Pa×s | 522.11 | Calculated Property |
Similar Compounds
Find more compounds similar to Nonanoic acid, 3-methylbutyl ester.
Mixtures
- Dodecanoic acid, ethyl ester + Nonanoic acid, 3-methylbutyl ester
- Tetradecanoic acid, ethyl ester + Nonanoic acid, 3-methylbutyl ester
- Hexadecanoic acid, ethyl ester + Nonanoic acid, 3-methylbutyl ester
- Octadecanoic acid, ethyl ester + Nonanoic acid, 3-methylbutyl ester
- Ethyl Oleate + Nonanoic acid, 3-methylbutyl ester
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Influence of Additives (Isoamyl Laurate or Isoamyl Nonanoate) in the Solid-Liquid Equilibrium of Fatty Acid Ethyl Esters
- Joback Method
- McGowan Method
- NIST Webbook
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