- InChI
- InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
- InChI Key
- JPQHLIYIQARLQM-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCCCOC(=O)CCC
- Molecular Weight1
- 186.29
- CAS
- 5870-93-9
- Other Names
-
- Butyric acid, heptyl ester
- Heptyl butanoate
- Heptyl butyrate
- n-Heptyl butanoate
- n-Heptyl n-butyrate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | [1270.00; 1300.00] |
|
|
| Inp | 1287.00 | NIST | |
| Inp | 1286.00 | NIST | |
| Inp | 1279.00 | NIST | |
| Inp | 1272.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | 1273.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | 1291.00 | NIST | |
| Inp | Outlier 1300.00 | NIST | |
| Inp | 1274.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | 1275.00 | NIST | |
| I | [1502.00; 1526.00] |
|
|
| I | 1526.00 | NIST | |
| I | 1526.00 | NIST | |
| I | 1522.00 | NIST | |
| I | 1502.00 | NIST | |
| I | 1520.00 | NIST | |
| I | 1503.00 | NIST | |
| I | 1526.00 | NIST | |
| Tboil | [498.40; 499.02] | K |
|
| Tboil | 499.02 ± 0.30 | K | NIST |
| Tboil | 498.40 ± 1.50 | K | NIST |
| Tc | 698.36 | K | Joback Calculated Property |
| Tfus | 215.70 ± 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 |
| ΔvapH | [58.70; 65.10] | kJ/mol | [298.15; 441.00] |
|
| ΔvapH | 65.10 | kJ/mol | 298.15 | Vapor p... |
| ΔvapH | 58.70 | kJ/mol | 441.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [376.32; 522.03] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.55310e+01 | |||
| Coefficient B | -4.51825e+03 | |||
| Coefficient C | -7.99140e+01 | |||
| Temperature range, min. | 376.32 | |||
| Temperature range, max. | 522.03 | |||
| Pvap | 1.33 | kPa | 376.32 | Calculated Property |
| Pvap | 2.94 | kPa | 392.51 | Calculated Property |
| Pvap | 5.98 | kPa | 408.70 | Calculated Property |
| Pvap | 11.40 | kPa | 424.89 | Calculated Property |
| Pvap | 20.51 | kPa | 441.08 | Calculated Property |
| Pvap | 35.08 | kPa | 457.27 | Calculated Property |
| Pvap | 57.41 | kPa | 473.46 | Calculated Property |
| Pvap | 90.36 | kPa | 489.65 | Calculated Property |
| Pvap | 137.41 | kPa | 505.84 | Calculated Property |
| Pvap | 202.64 | kPa | 522.03 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, heptyl ester.
Sources
- Crippen Method
- Crippen Method
- Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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