- InChI
- InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
- InChI Key
- PQCYCHFQWMNQRJ-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CCCCCCCCOC(=O)C(C)C
- Molecular Weight1
- 200.32
- CAS
- 109-15-9
- Other Names
-
- Caprylyl isobutyrate
- ENT 24265
- Isobutyric acid, octyl ester
- Octyl Isobutyrate
- Octyl isobutanoate
- n-Octyl isobutyrate
- octyl 2-methyl propanoate
- 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° | -186.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -541.09 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.07 | kJ/mol | Joback Calculated Property |
| log10WS | -3.47 | Crippen Calculated Property | |
| logPoct/wat | 3.546 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1864.33 | kPa | Joback Calculated Property |
| Inp | [1311.00; 1349.00] |
|
|
| Inp | 1348.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1343.90 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1328.00 | NIST | |
| Inp | Outlier 1311.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1325.00 | NIST | |
| Inp | 1325.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1348.00 | NIST | |
| I | [1535.00; 1547.00] |
|
|
| I | 1543.00 | NIST | |
| I | 1535.00 | NIST | |
| I | 1547.00 | NIST | |
| I | 1535.00 | NIST | |
| I | 1547.00 | NIST | |
| Tboil | 549.81 | K | Joback Calculated Property |
| Tc | 722.69 | K | Joback Calculated Property |
| Tfus | 282.16 | K | Joback Calculated Property |
| Vc | 0.726 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [464.44; 551.11] | J/mol×K | [549.81; 722.69] |
|
| Cp,gas | 464.44 | J/mol×K | 549.81 | Joback Calculated Property |
| Cp,gas | 480.46 | J/mol×K | 578.62 | Joback Calculated Property |
| Cp,gas | 495.83 | J/mol×K | 607.44 | Joback Calculated Property |
| Cp,gas | 510.57 | J/mol×K | 636.25 | Joback Calculated Property |
| Cp,gas | 524.69 | J/mol×K | 665.07 | Joback Calculated Property |
| Cp,gas | 538.20 | J/mol×K | 693.88 | Joback Calculated Property |
| Cp,gas | 551.11 | J/mol×K | 722.69 | Joback Calculated Property |
| η | [0.0001764; 0.0042661] | Pa×s | [282.16; 549.81] |
|
| η | 0.0042661 | Pa×s | 282.16 | Joback Calculated Property |
| η | 0.0017460 | Pa×s | 326.77 | Joback Calculated Property |
| η | 0.0008857 | Pa×s | 371.38 | Joback Calculated Property |
| η | 0.0005197 | Pa×s | 415.99 | Joback Calculated Property |
| η | 0.0003381 | Pa×s | 460.59 | Joback Calculated Property |
| η | 0.0002373 | Pa×s | 505.20 | Joback Calculated Property |
| η | 0.0001764 | Pa×s | 549.81 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [383.72; 542.35] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.48628e+01 | |||
| Coefficient B | -4.39564e+03 | |||
| Coefficient C | -8.21380e+01 | |||
| Temperature range, min. | 383.72 | |||
| Temperature range, max. | 542.35 | |||
| Pvap | 1.33 | kPa | 383.72 | Calculated Property |
| Pvap | 2.98 | kPa | 401.35 | Calculated Property |
| Pvap | 6.13 | kPa | 418.97 | Calculated Property |
| Pvap | 11.73 | kPa | 436.60 | Calculated Property |
| Pvap | 21.10 | kPa | 454.22 | Calculated Property |
| Pvap | 36.00 | kPa | 471.85 | Calculated Property |
| Pvap | 58.65 | kPa | 489.47 | Calculated Property |
| Pvap | 91.76 | kPa | 507.10 | Calculated Property |
| Pvap | 138.54 | kPa | 524.72 | Calculated Property |
| Pvap | 202.66 | kPa | 542.35 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, octyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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