- InChI
- InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
- InChI Key
- HXJOYVPESRRCDB-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCCC(=O)OCC(C)C
- Molecular Weight1
- 186.29
- CAS
- 7779-80-8
- Other Names
-
- Heptanoic acid, isobutyl ester
- Isobutyl heptanoate
- Isobutyl heptylate
- iso-Butyl n-heptanoate
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6267 | Relay (1.0) Calculated Property | |
| ΔfG° | -194.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -601.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.50 | Relay (1.0) 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 | [1227.00; 1239.00] |
|
|
| Inp | 1227.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1239.00 | NIST | |
| I | [1443.00; 1448.00] |
|
|
| I | 1443.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1443.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1448.00 | NIST | |
| Tboil | 482.57 | K | Relay (1.0) Calculated Property |
| Tc | 655.08 | K | Relay (1.0) Calculated Property |
| Tfus | 217.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.665 | m3/kmol | Relay (1.0) 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; 202.63] | kPa | [361.92; 527.25] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.40326e+01 | |||
| Coefficient B | -3.94496e+03 | |||
| Coefficient C | -7.49100e+01 | |||
| Temperature range, min. | 361.92 | |||
| Temperature range, max. | 527.25 | |||
| Pvap | 1.33 | kPa | 361.92 | Calculated Property |
| Pvap | 3.05 | kPa | 380.29 | Calculated Property |
| Pvap | 6.34 | kPa | 398.66 | Calculated Property |
| Pvap | 12.20 | kPa | 417.03 | Calculated Property |
| Pvap | 21.96 | kPa | 435.40 | Calculated Property |
| Pvap | 37.33 | kPa | 453.77 | Calculated Property |
| Pvap | 60.43 | kPa | 472.14 | Calculated Property |
| Pvap | 93.73 | kPa | 490.51 | Calculated Property |
| Pvap | 140.08 | kPa | 508.88 | Calculated Property |
| Pvap | 202.63 | kPa | 527.25 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptanoic acid, 2-methylpropyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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