- InChI
- InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
- InChI Key
- UXUPPWPIGVTVQI-UHFFFAOYSA-N
- Formula
- C10H20O2
- SMILES
- CCCCCC(=O)OCC(C)C
- Molecular Weight1
- 172.26
- CAS
- 105-79-3
- Other Names
-
- 2-Methylpropyl hexanoate
- Hexanoic acid, isobutyl ester
- Isobutyl caproate
- Isobutyl hexanoate
- iso-Butyl n-hexanoate
- n-Caproic acid isobutyl ester
- 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° | -203.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -499.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.62 | kJ/mol | Joback Calculated Property |
| log10WS | -2.63 | Crippen Calculated Property | |
| logPoct/wat | 2.766 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2216.62 | kPa | Joback Calculated Property |
| Inp | [1119.00; 1156.00] |
|
|
| Inp | 1135.00 | NIST | |
| Inp | 1131.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1138.00 | NIST | |
| Inp | 1138.00 | NIST | |
| Inp | 1138.00 | NIST | |
| Inp | 1139.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1136.00 | NIST | |
| Inp | 1137.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1153.00 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1154.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1156.00 | NIST | |
| Inp | 1153.00 | NIST | |
| Inp | Outlier 1119.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1143.00 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1139.00 | NIST | |
| I | [1343.00; 1399.00] |
|
|
| I | 1347.00 | NIST | |
| I | 1351.00 | NIST | |
| I | 1347.00 | NIST | |
| I | 1356.00 | NIST | |
| I | 1347.00 | NIST | |
| I | 1343.00 | NIST | |
| I | 1346.00 | NIST | |
| I | 1347.00 | NIST | |
| I | 1353.00 | NIST | |
| I | 1356.00 | NIST | |
| I | 1373.00 | NIST | |
| I | 1355.00 | NIST | |
| I | 1353.00 | NIST | |
| I | 1353.00 | NIST | |
| I | 1357.00 | NIST | |
| I | 1346.00 | NIST | |
| I | 1350.00 | NIST | |
| I | 1346.00 | NIST | |
| I | 1350.00 | NIST | |
| I | Outlier 1399.00 | NIST | |
| I | 1348.00 | NIST | |
| I | 1350.00 | NIST | |
| I | 1347.00 | NIST | |
| Tboil | 504.05 | K | Joback Calculated Property |
| Tc | 679.81 | K | Joback Calculated Property |
| Tfus | 259.62 | K | Joback Calculated Property |
| Vc | 0.614 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [368.31; 447.14] | J/mol×K | [504.05; 679.81] |
|
| Cp,gas | 368.31 | J/mol×K | 504.05 | Joback Calculated Property |
| Cp,gas | 382.82 | J/mol×K | 533.34 | Joback Calculated Property |
| Cp,gas | 396.77 | J/mol×K | 562.64 | Joback Calculated Property |
| Cp,gas | 410.17 | J/mol×K | 591.93 | Joback Calculated Property |
| Cp,gas | 423.03 | J/mol×K | 621.22 | Joback Calculated Property |
| Cp,gas | 435.35 | J/mol×K | 650.52 | Joback Calculated Property |
| Cp,gas | 447.14 | J/mol×K | 679.81 | Joback Calculated Property |
| η | [0.0002109; 0.0046674] | Pa×s | [259.62; 504.05] |
|
| η | 0.0046674 | Pa×s | 259.62 | Joback Calculated Property |
| η | 0.0019627 | Pa×s | 300.36 | Joback Calculated Property |
| η | 0.0010151 | Pa×s | 341.10 | Joback Calculated Property |
| η | 0.0006043 | Pa×s | 381.84 | Joback Calculated Property |
| η | 0.0003976 | Pa×s | 422.57 | Joback Calculated Property |
| η | 0.0002816 | Pa×s | 463.31 | Joback Calculated Property |
| η | 0.0002109 | Pa×s | 504.05 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [318.64; 516.82] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.18714e+01 | |||
| Coefficient B | -2.99753e+03 | |||
| Coefficient C | -5.98700e+01 | |||
| Temperature range, min. | 318.64 | |||
| Temperature range, max. | 516.82 | |||
| Pvap | 1.33 | kPa | 318.64 | Calculated Property |
| Pvap | 3.31 | kPa | 340.66 | Calculated Property |
| Pvap | 7.19 | kPa | 362.68 | Calculated Property |
| Pvap | 14.06 | kPa | 384.70 | Calculated Property |
| Pvap | 25.26 | kPa | 406.72 | Calculated Property |
| Pvap | 42.31 | kPa | 428.74 | Calculated Property |
| Pvap | 66.88 | kPa | 450.76 | Calculated Property |
| Pvap | 100.67 | kPa | 472.78 | Calculated Property |
| Pvap | 145.38 | kPa | 494.80 | Calculated Property |
| Pvap | 202.65 | kPa | 516.82 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 2-methylpropyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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