- InChI
- InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3
- InChI Key
- YERFHJZYNMRVLO-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCCOC(=O)CCCC
- Molecular Weight1
- 186.29
- CAS
- 1117-59-5
- Other Names
-
- 1-Hexyl n-valerate
- Hexyl pentanoate
- Hexyl valerate
- Hexyl valerianate
- Pentanoic acid, hexyl ester
- Valeric acid, hexyl ester
- 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° | -192.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -515.17 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.24 | kJ/mol | Joback Calculated Property |
| log10WS | -3.29 | Crippen Calculated Property | |
| logPoct/wat | 3.300 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 2014.51 | kPa | Joback Calculated Property |
| Inp | [1235.00; 1298.00] |
|
|
| Inp | 1247.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1266.00 | NIST | |
| Inp | 1235.00 | NIST | |
| Inp | 1293.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1268.00 | NIST | |
| Inp | 1272.00 | NIST | |
| Inp | 1274.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1275.00 | NIST | |
| I | [1487.00; 1516.00] |
|
|
| I | 1500.00 | NIST | |
| I | 1502.00 | NIST | |
| I | 1487.00 | NIST | |
| I | 1498.00 | NIST | |
| I | 1500.00 | NIST | |
| I | 1498.00 | NIST | |
| I | 1500.00 | NIST | |
| I | Outlier 1516.00 | NIST | |
| I | 1498.00 | NIST | |
| Tboil | [497.00; 499.45] | K |
|
| Tboil | 499.45 ± 0.30 | K | NIST |
| Tboil | 497.00 ± 2.00 | K | NIST |
| Tc | 698.36 | K | Joback Calculated Property |
| Tfus | 210.10 ± 0.50 | K | NIST |
| Vc | 0.675 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [415.24; 496.57] | J/mol×K | [527.37; 698.36] |
|
| Cp,gas | 415.24 | J/mol×K | 527.37 | Joback Calculated Property |
| Cp,gas | 430.19 | J/mol×K | 555.87 | Joback Calculated Property |
| Cp,gas | 444.58 | J/mol×K | 584.37 | Joback Calculated Property |
| Cp,gas | 458.41 | J/mol×K | 612.87 | Joback Calculated Property |
| Cp,gas | 471.67 | J/mol×K | 641.36 | Joback Calculated Property |
| Cp,gas | 484.39 | J/mol×K | 669.86 | Joback Calculated Property |
| Cp,gas | 496.57 | J/mol×K | 698.36 | Joback Calculated Property |
| η | [0.0002056; 0.0032030] | Pa×s | [285.89; 527.37] |
|
| η | 0.0032030 | Pa×s | 285.89 | Joback Calculated Property |
| η | 0.0015281 | Pa×s | 326.14 | Joback Calculated Property |
| η | 0.0008577 | Pa×s | 366.38 | Joback Calculated Property |
| η | 0.0005398 | Pa×s | 406.63 | Joback Calculated Property |
| η | 0.0003692 | Pa×s | 446.88 | Joback Calculated Property |
| η | 0.0002689 | Pa×s | 487.12 | Joback Calculated Property |
| η | 0.0002056 | Pa×s | 527.37 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [376.56; 521.95] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.55591e+01 | |||
| Coefficient B | -4.52897e+03 | |||
| Coefficient C | -7.99970e+01 | |||
| Temperature range, min. | 376.56 | |||
| Temperature range, max. | 521.95 | |||
| Pvap | 1.33 | kPa | 376.56 | Calculated Property |
| Pvap | 2.93 | kPa | 392.71 | Calculated Property |
| Pvap | 5.98 | kPa | 408.87 | Calculated Property |
| Pvap | 11.39 | kPa | 425.02 | Calculated Property |
| Pvap | 20.49 | kPa | 441.18 | Calculated Property |
| Pvap | 35.04 | kPa | 457.33 | Calculated Property |
| Pvap | 57.36 | kPa | 473.49 | Calculated Property |
| Pvap | 90.31 | kPa | 489.64 | Calculated Property |
| Pvap | 137.38 | kPa | 505.80 | Calculated Property |
| Pvap | 202.65 | kPa | 521.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexyl n-valerate.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
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