- InChI
- InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
- InChI Key
- AZFUASHXSOTBNU-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCCOC(=O)C(C)C
- Molecular Weight1
- 130.18
- CAS
- 644-49-5
- Other Names
-
- ISOBUTYRIC ACID N-PROPYL ESTER
- Isobutyric acid, propyl ester
- N-PROPYL 2-METHYLPROPANOATE
- N-Propyl iso-butyrate
- PROPYL ESTER ISOBUTYRIC ACID
- Propyl 2-methylpropanoate
- Propyl isobutanoate
- Propyl isobutyrate
- n-Propyl isobutyrate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- ρl : Liquid Density (kg/m3).
- 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° | -228.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -437.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.94 | kJ/mol | Joback Calculated Property |
| log10WS | -1.37 | Crippen Calculated Property | |
| logPoct/wat | 1.596 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Pc | 2830.00 | kPa | KDB |
| Inp | [836.00; 880.00] |
|
|
| Inp | Outlier 880.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 860.00 | NIST | |
| Inp | 862.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 841.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | Outlier 880.00 | NIST | |
| Inp | 841.00 | NIST | |
| Inp | 836.00 | NIST | |
| I | [1044.00; 1108.00] |
|
|
| I | 1108.00 | NIST | |
| I | 1100.00 | NIST | |
| I | 1094.00 | NIST | |
| I | 1051.00 | NIST | |
| I | 1058.00 | NIST | |
| I | 1054.00 | NIST | |
| I | 1044.00 | NIST | |
| I | 1044.00 | NIST | |
| I | 1058.00 | NIST | |
| Tboil | [407.10; 412.00] | K |
|
| Tboil | 408.60 | K | KDB |
| Tboil | 407.10 ± 0.50 | K | NIST |
| Tboil | 412.00 ± 2.00 | K | NIST |
| Tc | [579.40; 589.20] | K |
|
| Tc | 581.00 | K | KDB |
| Tc | 579.40 ± 0.60 | K | NIST |
| Tc | 589.20 ± 6.00 | K | NIST |
| Tfus | 225.81 | K | Joback Calculated Property |
| Vc | 0.446 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [238.73; 301.45] | J/mol×K | [435.41; 615.76] |
|
| Cp,gas | 238.73 | J/mol×K | 435.41 | Joback Calculated Property |
| Cp,gas | 250.17 | J/mol×K | 465.47 | Joback Calculated Property |
| Cp,gas | 261.22 | J/mol×K | 495.53 | Joback Calculated Property |
| Cp,gas | 271.87 | J/mol×K | 525.58 | Joback Calculated Property |
| Cp,gas | 282.12 | J/mol×K | 555.64 | Joback Calculated Property |
| Cp,gas | 291.98 | J/mol×K | 585.70 | Joback Calculated Property |
| Cp,gas | 301.45 | J/mol×K | 615.76 | Joback Calculated Property |
| η | [0.0002542; 0.0047724] | Pa×s | [225.81; 435.41] |
|
| η | 0.0047724 | Pa×s | 225.81 | Joback Calculated Property |
| η | 0.0021099 | Pa×s | 260.74 | Joback Calculated Property |
| η | 0.0011312 | Pa×s | 295.68 | Joback Calculated Property |
| η | 0.0006919 | Pa×s | 330.61 | Joback Calculated Property |
| η | 0.0004649 | Pa×s | 365.54 | Joback Calculated Property |
| η | 0.0003348 | Pa×s | 400.48 | Joback Calculated Property |
| η | 0.0002542 | Pa×s | 435.41 | Joback Calculated Property |
| ΔvapH | 50.50 | kJ/mol | 337.00 | NIST |
| ρl | 884.00 | kg/m3 | 273.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.10; 102.11] | kPa | [267.15; 407.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 2.37727e+02 | |||
| Coefficient B | -1.41868e+04 | |||
| Coefficient C | -3.38556e+01 | |||
| Coefficient D | 3.12954e-05 | |||
| Temperature range, min. | 267.15 | |||
| Temperature range, max. | 407.15 | |||
| Pvap | 0.10 | kPa | 267.15 | Calculated Property |
| Pvap | 0.35 | kPa | 282.71 | Calculated Property |
| Pvap | 1.04 | kPa | 298.26 | Calculated Property |
| Pvap | 2.64 | kPa | 313.82 | Calculated Property |
| Pvap | 5.94 | kPa | 329.37 | Calculated Property |
| Pvap | 12.07 | kPa | 344.93 | Calculated Property |
| Pvap | 22.55 | kPa | 360.48 | Calculated Property |
| Pvap | 39.33 | kPa | 376.04 | Calculated Property |
| Pvap | 64.84 | kPa | 391.59 | Calculated Property |
| Pvap | 102.11 | kPa | 407.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, propyl ester.
Sources
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