- InChI
- InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3
- InChI Key
- GTKUPJHQSAPWLL-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCC(C)OC(=O)CCC
- Molecular Weight1
- 186.29
- CAS
- 39026-94-3
- Other Names
-
- 1-Methylhexyl butanoate
- 2-Heptanol butanoate
- 2-Heptyl butanoate
- 2-Heptyl butyrate
- heptan-2-yl butanoate
- 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 | -3.40 | Crippen Calculated Property | |
| logPoct/wat | 3.298 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 2029.06 | kPa | Joback Calculated Property |
| Inp | [1194.00; 1230.00] |
|
|
| Inp | 1230.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Inp | 1194.00 | NIST | |
| I | [1388.00; 1401.00] |
|
|
| I | 1390.00 | NIST | |
| I | 1396.00 | NIST | |
| I | 1401.00 | NIST | |
| I | 1388.00 | NIST | |
| I | 1396.00 | 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 | [369.32; 524.49] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47715e+01 | |||
| Coefficient B | -4.23199e+03 | |||
| Coefficient C | -7.71340e+01 | |||
| Temperature range, min. | 369.32 | |||
| Temperature range, max. | 524.49 | |||
| Pvap | 1.33 | kPa | 369.32 | Calculated Property |
| Pvap | 2.99 | kPa | 386.56 | Calculated Property |
| Pvap | 6.15 | kPa | 403.80 | Calculated Property |
| Pvap | 11.77 | kPa | 421.04 | Calculated Property |
| Pvap | 21.19 | kPa | 438.28 | Calculated Property |
| Pvap | 36.14 | kPa | 455.53 | Calculated Property |
| Pvap | 58.83 | kPa | 472.77 | Calculated Property |
| Pvap | 91.96 | kPa | 490.01 | Calculated Property |
| Pvap | 138.69 | kPa | 507.25 | Calculated Property |
| Pvap | 202.65 | kPa | 524.49 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 1-methylhexyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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