- InChI
- InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
- InChI Key
- HRSXWUSONDBHSP-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCCCCC(=O)OCc1ccccc1
- Molecular Weight1
- 206.29
- Other Names
-
- Benzyl n-hexanoate
- Benzyl hexanoate
- Benzyl caproate
- 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).
- 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 | 0.6247 | Relay (1.0) Calculated Property | |
| ΔfG° | -139.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -360.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.310 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2204.15 | kPa | Joback Calculated Property |
| Inp | [1506.00; 1549.00] |
|
|
| Inp | 1531.00 | NIST | |
| Inp | 1531.00 | NIST | |
| Inp | 1549.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Inp | 1547.00 | NIST | |
| Inp | 1521.00 | NIST | |
| Inp | 1549.00 | NIST | |
| I | [2052.00; 2057.00] |
|
|
| I | 2052.00 | NIST | |
| I | 2057.00 | NIST | |
| I | 2057.00 | NIST | |
| Tboil | 534.60 | K | Relay (1.0) Calculated Property |
| Tc | 746.22 | K | Relay (1.0) Calculated Property |
| Tfus | 237.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.663 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [240.34; 579.60] | 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 | -1.74250e+01 | |||
| Coefficient B | 1.10512e+00 | |||
| Coefficient C | -6.20000e-04 | |||
| Coefficient D | 1.11900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 240.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 300.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 354.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 402.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 444.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 481.25 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 512.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 539.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 561.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 579.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0032386; 0.0001884] | Pa×s | [305.02; 547.79] |
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 | -1.21507e+01 | |||
| Coefficient B | 1.95766e+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. | 305.02 | |||
| Temperature range, max. | 547.79 | |||
| η | 0.0032386 | Pa×s | 305.02 | Calculated Property |
| η | 0.0019226 | Pa×s | 331.99 | Calculated Property |
| η | 0.0012344 | Pa×s | 358.97 | Calculated Property |
| η | 0.0008432 | Pa×s | 385.94 | Calculated Property |
| η | 0.0006053 | Pa×s | 412.92 | Calculated Property |
| η | 0.0004526 | Pa×s | 439.89 | Calculated Property |
| η | 0.0003500 | Pa×s | 466.87 | Calculated Property |
| η | 0.0002784 | Pa×s | 493.84 | Calculated Property |
| η | 0.0002267 | Pa×s | 520.82 | Calculated Property |
| η | 0.0001884 | Pa×s | 547.79 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, phenylmethyl ester.
Sources
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