- 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
- 186.30
- CAS
- 1117-59-5
- Other Names
-
- 1-Hexyl n-valerate
- Hexyl n-valerate
- Hexyl valerate
- Hexyl valerianate
- Pentanoic acid, hexyl ester
- Valeric acid, hexyl ester
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.6578 | Relay (1.0) Calculated Property | |
| ΔfG° | -268.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -592.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.300 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 1942.37 | 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 | |
| Inp | 1274.00 | NIST | |
| Ip | [1487.00; 1516.00] |
|
|
| Ip | 1500.00 | NIST | |
| Ip | 1502.00 | NIST | |
| Ip | 1487.00 | NIST | |
| Ip | 1498.00 | NIST | |
| Ip | 1500.00 | NIST | |
| Ip | 1498.00 | NIST | |
| Ip | 1500.00 | NIST | |
| Ip | 1516.00 | NIST | |
| Ip | 1498.00 | NIST | |
| Ip | 1516.00 | NIST | |
| Tboil | [497.00; 499.45] | K |
|
| Tboil | 499.45 ± 0.30 | K | NIST |
| Tboil | 497.00 ± 2.00 | K | NIST |
| Tc | 674.54 | K | Relay (1.0) Calculated Property |
| Tfus | [210.05; 210.10] | K |
|
| Tfus | 210.05 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 210.10 ± 0.50 | K | NIST |
| Vc | 0.677 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [255.17; 594.94] | 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 | 1.82980e+01 | |||
| Coefficient B | 9.94040e-01 | |||
| Coefficient C | -4.80000e-04 | |||
| Coefficient D | 6.26000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 255.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 312.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 364.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 411.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 453.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 490.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 523.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 551.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 575.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 594.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0245429; 0.0002457] | Pa×s | [210.07; 474.41] |
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 | -1.19707e+01 | |||
| Coefficient B | 1.73592e+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. | 210.07 | |||
| Temperature range, max. | 474.41 | |||
| η | 0.0245429 | Pa×s | 210.07 | Calculated Property |
| η | 0.0089071 | Pa×s | 239.45 | Calculated Property |
| η | 0.0040340 | Pa×s | 268.82 | Calculated Property |
| η | 0.0021355 | Pa×s | 298.19 | Calculated Property |
| η | 0.0012671 | Pa×s | 327.56 | Calculated Property |
| η | 0.0008192 | Pa×s | 356.93 | Calculated Property |
| η | 0.0005660 | Pa×s | 386.30 | Calculated Property |
| η | 0.0004120 | Pa×s | 415.67 | Calculated Property |
| η | 0.0003128 | Pa×s | 445.04 | Calculated Property |
| η | 0.0002457 | Pa×s | 474.41 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [376.56; 521.95] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 PENTANOATE.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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