- InChI
- InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
- InChI Key
- UUGLJVMIFJNVFH-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCCCCCOC(=O)c1ccccc1
- Molecular Weight1
- 206.28
- CAS
- 6789-88-4
- Other Names
-
- Benzoic acid n-hexyl ester
- Hexylester kyseliny benzoove
- hexyl benzoate
- n-Hexyl benzoate
- 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° | -62.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -319.92 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.96 | kJ/mol | Joback Calculated Property |
| log10WS | -3.81 | Crippen Calculated Property | |
| logPoct/wat | 3.424 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 1980.00 | kPa | Critica... |
| Inp | [1540.00; 1599.00] |
|
|
| Inp | 1575.95 | NIST | |
| Inp | Outlier 1595.76 | NIST | |
| Inp | 1556.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1557.00 | NIST | |
| Inp | 1568.00 | NIST | |
| Inp | 1572.00 | NIST | |
| Inp | 1558.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Inp | 1573.00 | NIST | |
| Inp | 1549.00 | NIST | |
| Inp | 1556.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | Outlier 1599.00 | NIST | |
| Inp | 1576.50 | NIST | |
| Inp | 1574.00 | NIST | |
| Inp | 1548.30 | NIST | |
| Inp | 1547.10 | NIST | |
| Inp | 1557.40 | NIST | |
| Inp | 1565.30 | NIST | |
| Inp | 1550.50 | NIST | |
| Inp | 1556.00 | NIST | |
| Inp | 1559.28 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1565.00 | NIST | |
| Inp | 1550.00 | NIST | |
| Inp | 1558.00 | NIST | |
| Inp | 1565.00 | NIST | |
| Inp | 1581.00 | NIST | |
| Inp | 1580.00 | NIST | |
| Inp | 1585.00 | NIST | |
| Inp | 1545.00 | NIST | |
| Inp | 1561.00 | NIST | |
| Inp | 1576.00 | NIST | |
| Inp | 1589.00 | NIST | |
| Inp | 1560.00 | NIST | |
| Inp | 1576.00 | NIST | |
| Inp | 1593.00 | NIST | |
| Inp | 1577.00 | NIST | |
| Inp | 1540.00 | NIST | |
| Inp | 1551.90 | NIST | |
| Inp | 1542.70 | NIST | |
| Inp | 1552.80 | NIST | |
| Inp | 1552.20 | NIST | |
| Inp | 1556.50 | NIST | |
| Inp | 1549.00 | NIST | |
| Inp | 1580.00 | NIST | |
| Inp | 1581.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Inp | 1580.00 | NIST | |
| Inp | 1558.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | Outlier 1599.00 | NIST | |
| Inp | 1557.40 | NIST | |
| Inp | 1551.00 | NIST | |
| I | [2028.00; 2107.00] |
|
|
| I | 2069.00 | NIST | |
| I | 2097.00 | NIST | |
| I | 2093.00 | NIST | |
| I | 2073.00 | NIST | |
| I | 2081.00 | NIST | |
| I | 2107.00 | NIST | |
| I | 2046.00 | NIST | |
| I | 2070.00 | NIST | |
| I | 2033.00 | NIST | |
| I | 2051.00 | NIST | |
| I | 2069.00 | NIST | |
| I | 2056.00 | NIST | |
| I | Outlier 2028.00 | NIST | |
| I | 2076.00 | NIST | |
| I | 2095.00 | NIST | |
| I | 2095.00 | NIST | |
| I | 2056.00 | NIST | |
| I | 2066.00 | NIST | |
| I | 2095.00 | NIST | |
| I | 2096.00 | NIST | |
| I | 2096.00 | NIST | |
| I | 2074.00 | NIST | |
| Tboil | 599.81 | K | Joback Calculated Property |
| Tc | 802.73 | K | Joback Calculated Property |
| Tfus | 334.85 | K | Joback Calculated Property |
| Vc | 0.679 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [443.32; 525.42] | J/mol×K | [599.81; 802.73] |
|
| Cp,gas | 443.32 | J/mol×K | 599.81 | Joback Calculated Property |
| Cp,gas | 459.12 | J/mol×K | 633.63 | Joback Calculated Property |
| Cp,gas | 474.04 | J/mol×K | 667.45 | Joback Calculated Property |
| Cp,gas | 488.11 | J/mol×K | 701.27 | Joback Calculated Property |
| Cp,gas | 501.35 | J/mol×K | 735.09 | Joback Calculated Property |
| Cp,gas | 513.77 | J/mol×K | 768.91 | Joback Calculated Property |
| Cp,gas | 525.42 | J/mol×K | 802.73 | Joback Calculated Property |
| η | [0.0001678; 0.0021584] | Pa×s | [334.85; 599.81] |
|
| η | 0.0021584 | Pa×s | 334.85 | Joback Calculated Property |
| η | 0.0011004 | Pa×s | 379.01 | Joback Calculated Property |
| η | 0.0006457 | Pa×s | 423.17 | Joback Calculated Property |
| η | 0.0004190 | Pa×s | 467.33 | Joback Calculated Property |
| η | 0.0002930 | Pa×s | 511.49 | Joback Calculated Property |
| η | 0.0002169 | Pa×s | 555.65 | Joback Calculated Property |
| η | 0.0001678 | Pa×s | 599.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, hexyl ester.
Sources
- Crippen Method
- Crippen Method
- Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
- Joback Method
- McGowan Method
- NIST Webbook
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that the value is more than 2 standard deviations away from the
property mean.