- InChI
- InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3
- InChI Key
- QEKCBKVWQYEUGY-UHFFFAOYSA-N
- Formula
- C13H26O2
- SMILES
- CCCCCCCOC(=O)CCCCC
- Molecular Weight1
- 214.34
- CAS
- 6976-72-3
- Other Names
-
- Hexanoic acid, heptyl ester
- heptyl hexanoate
- 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° | -175.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -556.45 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.69 | kJ/mol | Joback Calculated Property |
| log10WS | -4.13 | Crippen Calculated Property | |
| logPoct/wat | 4.080 | Crippen Calculated Property | |
| McVol | 201.470 | ml/mol | McGowan Calculated Property |
| Pc | 1707.53 | kPa | Joback Calculated Property |
| Inp | [1448.00; 1482.00] |
|
|
| Inp | 1459.00 | NIST | |
| Inp | 1470.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1448.00 | NIST | |
| Inp | 1482.00 | NIST | |
| I | [1683.00; 1706.00] |
|
|
| I | 1683.00 | NIST | |
| I | 1683.00 | NIST | |
| I | 1703.00 | NIST | |
| I | 1706.00 | NIST | |
| Tboil | [532.60; 534.12] | K |
|
| Tboil | 534.12 ± 0.30 | K | NIST |
| Tboil | 532.60 ± 3.00 | K | NIST |
| Tc | 741.92 | K | Joback Calculated Property |
| Tfus | 238.90 ± 0.50 | K | NIST |
| Vc | 0.787 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [514.80; 603.14] | J/mol×K | [573.13; 741.92] |
|
| Cp,gas | 514.80 | J/mol×K | 573.13 | Joback Calculated Property |
| Cp,gas | 531.11 | J/mol×K | 601.26 | Joback Calculated Property |
| Cp,gas | 546.77 | J/mol×K | 629.39 | Joback Calculated Property |
| Cp,gas | 561.79 | J/mol×K | 657.52 | Joback Calculated Property |
| Cp,gas | 576.19 | J/mol×K | 685.66 | Joback Calculated Property |
| Cp,gas | 589.97 | J/mol×K | 713.79 | Joback Calculated Property |
| Cp,gas | 603.14 | J/mol×K | 741.92 | Joback Calculated Property |
| η | [0.0001702; 0.0029408] | Pa×s | [308.43; 573.13] |
|
| η | 0.0029408 | Pa×s | 308.43 | Joback Calculated Property |
| η | 0.0013589 | Pa×s | 352.55 | Joback Calculated Property |
| η | 0.0007456 | Pa×s | 396.66 | Joback Calculated Property |
| η | 0.0004613 | Pa×s | 440.78 | Joback Calculated Property |
| η | 0.0003115 | Pa×s | 484.90 | Joback Calculated Property |
| η | 0.0002245 | Pa×s | 529.01 | Joback Calculated Property |
| η | 0.0001702 | Pa×s | 573.13 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [404.32; 565.54] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51174e+01 | |||
| Coefficient B | -4.66659e+03 | |||
| Coefficient C | -8.96440e+01 | |||
| Temperature range, min. | 404.32 | |||
| Temperature range, max. | 565.54 | |||
| Pvap | 1.33 | kPa | 404.32 | Calculated Property |
| Pvap | 2.96 | kPa | 422.23 | Calculated Property |
| Pvap | 6.07 | kPa | 440.15 | Calculated Property |
| Pvap | 11.60 | kPa | 458.06 | Calculated Property |
| Pvap | 20.87 | kPa | 475.97 | Calculated Property |
| Pvap | 35.64 | kPa | 493.89 | Calculated Property |
| Pvap | 58.16 | kPa | 511.80 | Calculated Property |
| Pvap | 91.21 | kPa | 529.71 | Calculated Property |
| Pvap | 138.10 | kPa | 547.63 | Calculated Property |
| Pvap | 202.65 | kPa | 565.54 | Calculated Property |
Similar Compounds
Find more compounds similar to n-Heptyl hexanoate.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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