- InChI
- InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
- InChI Key
- PBGWNXWNCSSXCO-UHFFFAOYSA-N
- Formula
- C14H28O2
- SMILES
- CCCCCCCC(=O)OCCCCCC
- Molecular Weight1
- 228.37
- CAS
- 1117-55-1
- Other Names
-
- Hexyl caprylate
- Hexyl octanoate
- Hexyl octylate
- n-Hexyl caprylate
- 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).
- Pvap : Vapor 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° | -166.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -577.09 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.91 | kJ/mol | Joback Calculated Property |
| log10WS | -4.55 | Crippen Calculated Property | |
| logPoct/wat | 4.470 | Crippen Calculated Property | |
| McVol | 215.560 | ml/mol | McGowan Calculated Property |
| Pc | 1579.71 | kPa | Joback Calculated Property |
| Inp | [1555.00; 1584.00] |
|
|
| Inp | 1566.00 | NIST | |
| Inp | 1565.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Inp | 1572.00 | NIST | |
| Inp | 1584.00 | NIST | |
| Inp | 1571.00 | NIST | |
| Inp | 1571.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1581.90 | NIST | |
| Inp | 1580.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Inp | 1565.00 | NIST | |
| Inp | 1565.00 | NIST | |
| Inp | 1567.00 | NIST | |
| Inp | 1565.00 | NIST | |
| Inp | 1582.00 | NIST | |
| Inp | 1584.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Inp | 1564.00 | NIST | |
| Inp | 1564.00 | NIST | |
| I | [1793.00; 1805.00] |
|
|
| I | 1804.00 | NIST | |
| I | 1796.00 | NIST | |
| I | 1796.00 | NIST | |
| I | 1803.00 | NIST | |
| I | 1793.00 | NIST | |
| I | 1795.00 | NIST | |
| I | 1793.00 | NIST | |
| I | 1795.00 | NIST | |
| I | 1800.00 | NIST | |
| I | 1805.00 | NIST | |
| Tboil | 550.59 ± 0.40 | K | NIST |
| Tc | 764.02 | K | Joback Calculated Property |
| Tfus | 319.70 | K | Joback Calculated Property |
| Vc | 0.844 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [567.02; 658.29] | J/mol×K | [596.01; 764.02] |
|
| Cp,gas | 567.02 | J/mol×K | 596.01 | Joback Calculated Property |
| Cp,gas | 583.90 | J/mol×K | 624.01 | Joback Calculated Property |
| Cp,gas | 600.10 | J/mol×K | 652.01 | Joback Calculated Property |
| Cp,gas | 615.63 | J/mol×K | 680.02 | Joback Calculated Property |
| Cp,gas | 630.49 | J/mol×K | 708.02 | Joback Calculated Property |
| Cp,gas | 644.71 | J/mol×K | 736.02 | Joback Calculated Property |
| Cp,gas | 658.29 | J/mol×K | 764.02 | Joback Calculated Property |
| η | [0.0001532; 0.0027735] | Pa×s | [319.70; 596.01] |
|
| η | 0.0027735 | Pa×s | 319.70 | Joback Calculated Property |
| η | 0.0012632 | Pa×s | 365.75 | Joback Calculated Property |
| η | 0.0006860 | Pa×s | 411.80 | Joback Calculated Property |
| η | 0.0004212 | Pa×s | 457.86 | Joback Calculated Property |
| η | 0.0002827 | Pa×s | 503.91 | Joback Calculated Property |
| η | 0.0002029 | Pa×s | 549.96 | Joback Calculated Property |
| η | 0.0001532 | Pa×s | 596.01 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [417.44; 582.80] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51317e+01 | |||
| Coefficient B | -4.79816e+03 | |||
| Coefficient C | -9.42030e+01 | |||
| Temperature range, min. | 417.44 | |||
| Temperature range, max. | 582.80 | |||
| Pvap | 1.33 | kPa | 417.44 | Calculated Property |
| Pvap | 2.96 | kPa | 435.81 | Calculated Property |
| Pvap | 6.07 | kPa | 454.19 | Calculated Property |
| Pvap | 11.59 | kPa | 472.56 | Calculated Property |
| Pvap | 20.85 | kPa | 490.93 | Calculated Property |
| Pvap | 35.61 | kPa | 509.31 | Calculated Property |
| Pvap | 58.13 | kPa | 527.68 | Calculated Property |
| Pvap | 91.18 | kPa | 546.05 | Calculated Property |
| Pvap | 138.06 | kPa | 564.43 | Calculated Property |
| Pvap | 202.64 | kPa | 582.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, hexyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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