- InChI
- InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3
- InChI Key
- OTOLBWRSIUFKOJ-UHFFFAOYSA-N
- Formula
- C8H16O2
- SMILES
- CCC(C)CCC(=O)OC
- Molecular Weight1
- 144.21
- CAS
- 2177-82-4
- Other Names
-
- Methyl 4-methylhexanoate
- 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).
- 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 | 0.4706 | Relay (1.0) Calculated Property | |
| ΔfG° | -296.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -534.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.986 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | 2568.89 | kPa | Joback Calculated Property |
| Inp | [996.00; 1000.00] |
|
|
| Inp | 996.00 | NIST | |
| Inp | 996.00 | NIST | |
| Inp | 1000.00 | NIST | |
| Inp | 996.00 | NIST | |
| Inp | 1000.00 | NIST | |
| Inp | 1000.00 | NIST | |
| Tboil | 439.00 ± 3.00 | K | NIST |
| Tc | 615.48 | K | Relay (1.0) Calculated Property |
| Tfus | 186.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.476 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [191.21; 440.70] | 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 | 1.93430e+01 | |||
| Coefficient B | 7.14960e-01 | |||
| Coefficient C | -3.20000e-04 | |||
| Coefficient D | 2.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 191.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 271.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 306.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 337.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 364.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 388.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 409.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 426.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 440.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0103762; 0.0002473] | Pa×s | [207.25; 431.15] |
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 | -1.17637e+01 | |||
| Coefficient B | 1.49126e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 207.25 | |||
| Temperature range, max. | 431.15 | |||
| η | 0.0103762 | Pa×s | 207.25 | Calculated Property |
| η | 0.0047987 | Pa×s | 232.13 | Calculated Property |
| η | 0.0025766 | Pa×s | 257.01 | Calculated Property |
| η | 0.0015440 | Pa×s | 281.88 | Calculated Property |
| η | 0.0010054 | Pa×s | 306.76 | Calculated Property |
| η | 0.0006981 | Pa×s | 331.64 | Calculated Property |
| η | 0.0005101 | Pa×s | 356.52 | Calculated Property |
| η | 0.0003883 | Pa×s | 381.40 | Calculated Property |
| η | 0.0003056 | Pa×s | 406.28 | Calculated Property |
| η | 0.0002473 | Pa×s | 431.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 4-methyl-, methyl ester.
Sources
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