- InChI
- InChI=1S/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3
- InChI Key
- XLBBXJVJKKWJTQ-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CCOC(=O)CCC(C)CC
- Molecular Weight1
- 158.24
- CAS
- 1561-10-0
- Other Names
-
- ethyl 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).
- Pvap : Vapor 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 | 0.5097 | Relay (1.0) Calculated Property | |
| ΔfG° | -287.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -567.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.376 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Pc | 2336.03 | kPa | Joback Calculated Property |
| Inp | [1068.00; 1068.00] |
|
|
| Inp | 1068.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Tboil | 440.41 | K | Relay (1.0) Calculated Property |
| Tc | 629.00 | K | Relay (1.0) Calculated Property |
| Tfus | 187.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.535 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [212.43; 492.29] | 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 | 1.84340e+01 | |||
| Coefficient B | 8.09960e-01 | |||
| Coefficient C | -3.74400e-04 | |||
| Coefficient D | 3.83000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 212.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.82 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 302.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 341.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 376.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 407.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 433.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 456.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 476.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 492.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0099060; 0.0002443] | Pa×s | [218.52; 446.25] |
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 | -1.18699e+01 | |||
| Coefficient B | 1.58542e+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. | 218.52 | |||
| Temperature range, max. | 446.25 | |||
| η | 0.0099060 | Pa×s | 218.52 | Calculated Property |
| η | 0.0046656 | Pa×s | 243.82 | Calculated Property |
| η | 0.0025316 | Pa×s | 269.13 | Calculated Property |
| η | 0.0015259 | Pa×s | 294.43 | Calculated Property |
| η | 0.0009965 | Pa×s | 319.73 | Calculated Property |
| η | 0.0006927 | Pa×s | 345.04 | Calculated Property |
| η | 0.0005060 | Pa×s | 370.34 | Calculated Property |
| η | 0.0003848 | Pa×s | 395.64 | Calculated Property |
| η | 0.0003025 | Pa×s | 420.95 | Calculated Property |
| η | 0.0002443 | Pa×s | 446.25 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [339.52; 485.22] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47036e+01 | |||
| Coefficient B | -3.92684e+03 | |||
| Coefficient C | -6.71260e+01 | |||
| Temperature range, min. | 339.52 | |||
| Temperature range, max. | 485.22 | |||
| Pvap | 1.33 | kPa | 339.52 | Calculated Property |
| Pvap | 2.99 | kPa | 355.71 | Calculated Property |
| Pvap | 6.17 | kPa | 371.90 | Calculated Property |
| Pvap | 11.81 | kPa | 388.09 | Calculated Property |
| Pvap | 21.25 | kPa | 404.28 | Calculated Property |
| Pvap | 36.24 | kPa | 420.46 | Calculated Property |
| Pvap | 58.97 | kPa | 436.65 | Calculated Property |
| Pvap | 92.11 | kPa | 452.84 | Calculated Property |
| Pvap | 138.80 | kPa | 469.03 | Calculated Property |
| Pvap | 202.63 | kPa | 485.22 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 4-methyl-, ethyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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