- InChI
- InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3
- InChI Key
- MGQFXJXUQLOUMY-UHFFFAOYSA-N
- Formula
- C10H20O2
- SMILES
- CCCCC(C)CCC(=O)OC
- Molecular Weight1
- 172.26
- CAS
- 15870-07-2
- Other Names
-
- Methyl 4-methyloctanoate
- 4-Methyloctanoic acid methyl ester
- 3-Methyl-heptanecarboxylic acid methyl ester
- 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.
- 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 | 0.5497 | Relay (1.0) Calculated Property | |
| ΔfG° | -279.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -569.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.766 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2133.46 | kPa | Joback Calculated Property |
| Inp | [1187.00; 1187.00] |
|
|
| Inp | 1187.00 | NIST | |
| Inp | 1187.00 | NIST | |
| I | 1463.00 | NIST | |
| Tboil | 461.96 | K | Relay (1.0) Calculated Property |
| Tc | 648.98 | K | Relay (1.0) Calculated Property |
| Tfus | 193.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.584 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.64; 543.88] | 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 | 1.75250e+01 | |||
| Coefficient B | 9.04960e-01 | |||
| Coefficient C | -4.28800e-04 | |||
| Coefficient D | 5.02000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 233.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 286.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 333.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 376.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 415.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 449.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 478.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 504.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 526.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 543.88 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0093278; 0.0002380] | Pa×s | [229.79; 461.31] |
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 | -1.19839e+01 | |||
| Coefficient B | 1.67958e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 229.79 | |||
| Temperature range, max. | 461.31 | |||
| η | 0.0093278 | Pa×s | 229.79 | Calculated Property |
| η | 0.0044688 | Pa×s | 255.51 | Calculated Property |
| η | 0.0024495 | Pa×s | 281.24 | Calculated Property |
| η | 0.0014850 | Pa×s | 306.96 | Calculated Property |
| η | 0.0009727 | Pa×s | 332.69 | Calculated Property |
| η | 0.0006770 | Pa×s | 358.41 | Calculated Property |
| η | 0.0004947 | Pa×s | 384.14 | Calculated Property |
| η | 0.0003760 | Pa×s | 409.86 | Calculated Property |
| η | 0.0002951 | Pa×s | 435.59 | Calculated Property |
| η | 0.0002380 | Pa×s | 461.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, 4-methyl-, methyl ester.
Sources
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