- InChI
- InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
- InChI Key
- RSDDTPVXLMVLQE-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCCOC(=O)CC(C)C
- Molecular Weight1
- 186.29
- CAS
- 10032-13-0
- Other Names
-
- 3-Methylbutanoic acid hexyl ester
- 3-Methylbutyric acid hexyl ester
- Hexyl 3-methylbutanoate
- Hexyl 3-methylbutyrate
- Hexyl isopentanoate
- Hexyl isovalerate
- Isovaleric acid, hexyl ester
- n-Hexyl iso-valerate
- n-Hexyl isopentanoate
- 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° | -194.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -520.45 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.85 | kJ/mol | Joback Calculated Property |
| log10WS | -3.05 | Crippen Calculated Property | |
| logPoct/wat | 3.156 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 2029.06 | kPa | Joback Calculated Property |
| Inp | [1204.00; 1245.00] |
|
|
| Inp | Outlier 1204.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1242.00 | NIST | |
| Inp | Outlier 1204.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1222.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1242.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1240.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1226.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | Outlier 1204.00 | NIST | |
| Inp | 1225.00 | NIST | |
| Inp | 1225.00 | NIST | |
| Inp | 1243.00 | NIST | |
| Inp | 1244.00 | NIST | |
| I | [1425.00; 1457.00] |
|
|
| I | 1425.00 | NIST | |
| I | 1425.00 | NIST | |
| I | 1445.00 | NIST | |
| I | 1430.00 | NIST | |
| I | 1450.00 | NIST | |
| I | 1447.00 | NIST | |
| I | 1444.00 | NIST | |
| I | 1430.00 | NIST | |
| I | 1432.00 | NIST | |
| I | 1457.00 | NIST | |
| I | 1442.00 | NIST | |
| I | 1430.00 | NIST | |
| Tboil | 526.93 | K | Joback Calculated Property |
| Tc | 701.19 | K | Joback Calculated Property |
| Tfus | 270.89 | K | Joback Calculated Property |
| Vc | 0.669 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [415.48; 498.48] | J/mol×K | [526.93; 701.19] |
|
| Cp,gas | 415.48 | J/mol×K | 526.93 | Joback Calculated Property |
| Cp,gas | 430.78 | J/mol×K | 555.97 | Joback Calculated Property |
| Cp,gas | 445.49 | J/mol×K | 585.02 | Joback Calculated Property |
| Cp,gas | 459.60 | J/mol×K | 614.06 | Joback Calculated Property |
| Cp,gas | 473.13 | J/mol×K | 643.11 | Joback Calculated Property |
| Cp,gas | 486.09 | J/mol×K | 672.15 | Joback Calculated Property |
| Cp,gas | 498.48 | J/mol×K | 701.19 | Joback Calculated Property |
| η | [0.0001937; 0.0044896] | Pa×s | [270.89; 526.93] |
|
| η | 0.0044896 | Pa×s | 270.89 | Joback Calculated Property |
| η | 0.0018616 | Pa×s | 313.56 | Joback Calculated Property |
| η | 0.0009531 | Pa×s | 356.24 | Joback Calculated Property |
| η | 0.0005632 | Pa×s | 398.91 | Joback Calculated Property |
| η | 0.0003684 | Pa×s | 441.58 | Joback Calculated Property |
| η | 0.0002597 | Pa×s | 484.26 | Joback Calculated Property |
| η | 0.0001937 | Pa×s | 526.93 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [368.52; 524.78] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.46887e+01 | |||
| Coefficient B | -4.20028e+03 | |||
| Coefficient C | -7.68560e+01 | |||
| Temperature range, min. | 368.52 | |||
| Temperature range, max. | 524.78 | |||
| Pvap | 1.33 | kPa | 368.52 | Calculated Property |
| Pvap | 2.99 | kPa | 385.88 | Calculated Property |
| Pvap | 6.17 | kPa | 403.24 | Calculated Property |
| Pvap | 11.82 | kPa | 420.61 | Calculated Property |
| Pvap | 21.27 | kPa | 437.97 | Calculated Property |
| Pvap | 36.26 | kPa | 455.33 | Calculated Property |
| Pvap | 59.00 | kPa | 472.69 | Calculated Property |
| Pvap | 92.15 | kPa | 490.06 | Calculated Property |
| Pvap | 138.84 | kPa | 507.42 | Calculated Property |
| Pvap | 202.65 | kPa | 524.78 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, hexyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.