- InChI
- InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3
- InChI Key
- JOSNYUDSMPILKL-UHFFFAOYSA-N
- Formula
- C7H14O3
- SMILES
- COC(=O)C(O)CC(C)C
- Molecular Weight1
- 146.18
- CAS
- 40348-72-9
- Other Names
-
- Valeric acid, 2-hydroxy-4-methyl-, methyl ester
- methyl 2-hydroxy-4-methylpentanoate
- 2-Hydroxyisocaproic acid, methyl ester
- methyl 2-hydroxy-4-methylvalerate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical 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 | 0.6197 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -679.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.07 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.566 | Crippen Calculated Property | |
| McVol | 122.800 | ml/mol | McGowan Calculated Property |
| Pc | 3166.83 | kPa | Joback Calculated Property |
| Inp | [966.00; 1013.00] |
|
|
| Inp | 994.90 | NIST | |
| Inp | 1013.00 | NIST | |
| Inp | 966.00 | NIST | |
| Inp | 994.90 | NIST | |
| I | [1470.00; 1522.00] |
|
|
| I | 1516.00 | NIST | |
| I | 1510.00 | NIST | |
| I | 1470.00 | NIST | |
| I | 1522.00 | NIST | |
| I | 1522.00 | NIST | |
| I | 1470.00 | NIST | |
| Tboil | 442.80 | K | Relay (1.0) Calculated Property |
| Tc | 635.73 | K | Relay (1.0) Calculated Property |
| Tfus | 260.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.448 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.19; 408.32] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.38610e+01 | |||
| Coefficient B | 6.59860e-01 | |||
| Coefficient C | -2.99200e-04 | |||
| Coefficient D | 2.38000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 182.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 220.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 256.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 287.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 315.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 340.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 362.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 380.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 396.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 408.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.1134750; 0.0001801] | Pa×s | [241.80; 477.95] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.52221e+01 | |||
| Coefficient B | 3.15451e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 241.80 | |||
| Temperature range, max. | 477.95 | |||
| η | 0.1134750 | Pa×s | 241.80 | Calculated Property |
| η | 0.0316425 | Pa×s | 268.04 | Calculated Property |
| η | 0.0110802 | Pa×s | 294.28 | Calculated Property |
| η | 0.0046072 | Pa×s | 320.52 | Calculated Property |
| η | 0.0021878 | Pa×s | 346.75 | Calculated Property |
| η | 0.0011537 | Pa×s | 372.99 | Calculated Property |
| η | 0.0006617 | Pa×s | 399.23 | Calculated Property |
| η | 0.0004065 | Pa×s | 425.47 | Calculated Property |
| η | 0.0002643 | Pa×s | 451.71 | Calculated Property |
| η | 0.0001801 | Pa×s | 477.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester.
Sources
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