- InChI
- InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
- InChI Key
- PWLNAUNEAKQYLH-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CCCCCCCCOC(=O)CCC
- Molecular Weight1
- 200.32
- CAS
- 110-39-4
- Other Names
-
- Butyric acid, octyl ester
- Octyl butanoate
- Octyl butyrate
- n-Octyl butanoate
- n-Octyl butyrate
- n-Octyl 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).
- 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).
- Ttriple : Triple Point Temperature (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° | -183.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -535.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.46 | kJ/mol | Joback Calculated Property |
| log10WS | -3.71 | Crippen Calculated Property | |
| logPoct/wat | 3.690 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1851.52 | kPa | Joback Calculated Property |
| Inp | [1367.00; 1394.00] |
|
|
| Inp | 1387.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1377.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | Outlier 1394.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | Outlier 1391.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1382.00 | NIST | |
| I | [1597.00; 1624.00] |
|
|
| I | 1624.00 | NIST | |
| I | 1622.00 | NIST | |
| I | 1602.00 | NIST | |
| I | 1605.00 | NIST | |
| I | 1611.00 | NIST | |
| I | 1623.00 | NIST | |
| I | 1615.00 | NIST | |
| I | 1624.00 | NIST | |
| I | 1624.00 | NIST | |
| I | 1620.00 | NIST | |
| I | 1597.00 | NIST | |
| I | 1623.00 | NIST | |
| I | 1620.00 | NIST | |
| I | 1602.00 | NIST | |
| I | 1624.00 | NIST | |
| Tboil | [244.10; 515.40] | K |
|
| Tboil | 506.00 ± 5.00 | K | NIST |
| Tboil | 244.10 ± 0.50 | K | NIST |
| Tboil | 515.40 ± 1.50 | K | NIST |
| Tc | 720.05 | K | Joback Calculated Property |
| Tfus | 217.60 ± 0.50 | K | NIST |
| Ttriple | 218.00 | K | Heat ca... |
| Vc | 0.732 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [464.17; 549.22] | J/mol×K | [550.25; 720.05] |
|
| Cp,gas | 464.17 | J/mol×K | 550.25 | Joback Calculated Property |
| Cp,gas | 479.84 | J/mol×K | 578.55 | Joback Calculated Property |
| Cp,gas | 494.90 | J/mol×K | 606.85 | Joback Calculated Property |
| Cp,gas | 509.36 | J/mol×K | 635.15 | Joback Calculated Property |
| Cp,gas | 523.23 | J/mol×K | 663.45 | Joback Calculated Property |
| Cp,gas | 536.51 | J/mol×K | 691.75 | Joback Calculated Property |
| Cp,gas | 549.22 | J/mol×K | 720.05 | Joback Calculated Property |
| η | [0.0001878; 0.0030867] | Pa×s | [297.16; 550.25] |
|
| η | 0.0030867 | Pa×s | 297.16 | Joback Calculated Property |
| η | 0.0014485 | Pa×s | 339.34 | Joback Calculated Property |
| η | 0.0008035 | Pa×s | 381.52 | Joback Calculated Property |
| η | 0.0005012 | Pa×s | 423.70 | Joback Calculated Property |
| η | 0.0003406 | Pa×s | 465.89 | Joback Calculated Property |
| η | 0.0002467 | Pa×s | 508.07 | Joback Calculated Property |
| η | 0.0001878 | Pa×s | 550.25 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [390.72; 533.04] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.61064e+01 | |||
| Coefficient B | -4.83744e+03 | |||
| Coefficient C | -8.49180e+01 | |||
| Temperature range, min. | 390.72 | |||
| Temperature range, max. | 533.04 | |||
| Pvap | 1.33 | kPa | 390.72 | Calculated Property |
| Pvap | 2.90 | kPa | 406.53 | Calculated Property |
| Pvap | 5.87 | kPa | 422.35 | Calculated Property |
| Pvap | 11.16 | kPa | 438.16 | Calculated Property |
| Pvap | 20.06 | kPa | 453.97 | Calculated Property |
| Pvap | 34.38 | kPa | 469.79 | Calculated Property |
| Pvap | 56.45 | kPa | 485.60 | Calculated Property |
| Pvap | 89.28 | kPa | 501.41 | Calculated Property |
| Pvap | 136.55 | kPa | 517.23 | Calculated Property |
| Pvap | 202.66 | kPa | 533.04 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, octyl ester.
Sources
- Crippen Method
- Crippen Method
- Heat capacities of potential organic phase change materials
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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