- InChI
- InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
- InChI Key
- ZTULNMNIVVMLIU-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCCC(C)C(=O)OC
- Molecular Weight1
- 130.18
- CAS
- 2177-77-7
- Other Names
-
- 2-Methylpentanoic acid methyl ester
- 2-Methylvaleric acid, methyl ester
- Methyl 2-methylpentanoate
- Valeric acid, 2-methyl-, methyl ester
- methyl 2-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.
- 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 | 0.4241 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -501.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.95 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.596 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Pc | 2838.39 | kPa | Joback Calculated Property |
| Inp | [804.00; 867.10] |
|
|
| Inp | 853.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | Outlier 804.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 867.10 | NIST | |
| Inp | 853.00 | NIST | |
| Tboil | 388.12 | K | Relay (1.0) Calculated Property |
| Tc | 587.98 | K | Relay (1.0) Calculated Property |
| Tfus | 193.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.431 | 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 | [170.00; 389.11] | 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 | 2.02520e+01 | |||
| Coefficient B | 6.19960e-01 | |||
| Coefficient C | -2.65600e-04 | |||
| Coefficient D | 1.45000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 170.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 240.69 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 271.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 298.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 322.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 361.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 376.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 389.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0106922; 0.0002464] | Pa×s | [195.98; 415.98] |
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 | -1.16670e+01 | |||
| Coefficient B | 1.39710e+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. | 195.98 | |||
| Temperature range, max. | 415.98 | |||
| η | 0.0106922 | Pa×s | 195.98 | Calculated Property |
| η | 0.0048499 | Pa×s | 220.42 | Calculated Property |
| η | 0.0025760 | Pa×s | 244.87 | Calculated Property |
| η | 0.0015348 | Pa×s | 269.31 | Calculated Property |
| η | 0.0009967 | Pa×s | 293.76 | Calculated Property |
| η | 0.0006917 | Pa×s | 318.20 | Calculated Property |
| η | 0.0005057 | Pa×s | 342.64 | Calculated Property |
| η | 0.0003854 | Pa×s | 367.09 | Calculated Property |
| η | 0.0003039 | Pa×s | 391.53 | Calculated Property |
| η | 0.0002464 | Pa×s | 415.98 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 2-methyl-, methyl ester.
Sources
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