- InChI
- InChI=1S/C9H20/c1-5-9(6-2)7-8(3)4/h8-9H,5-7H2,1-4H3
- InChI Key
- KYCZJIBOPKRSOV-UHFFFAOYSA-N
- Formula
- C9H20
- SMILES
- CCC(CC)CC(C)C
- Molecular Weight1
- 128.26
- CAS
- 3074-75-7
- Other Names
-
- 2-Methyl-4-ethylhexane
- 4-Ethyl-2-methylhexane
- Hexane, 3-ethyl-5-methyl
- 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).
- Δc,grossH : Heat of Combustion, Gross form (kJ/mol).
- Δc,netH : Heat of Combustion, Net Form (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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- n0 : Refractive Index.
- 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).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3860 | KDB | |
| ΔfG° | 20.02 | kJ/mol | Joback Calculated Property |
| Δc,grossH | 6118.68 | kJ/mol | KDB |
| Δc,netH | 5678.567 | kJ/mol | KDB |
| ΔfH°gas | -239.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.90 | kJ/mol | NIST |
| IE | 9.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.469 | Crippen Calculated Property | |
| McVol | 137.670 | ml/mol | McGowan Calculated Property |
| Pc | 2400.00 | kPa | KDB |
| Inp | [822.00; 833.00] |
|
|
| Inp | 825.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.80 | NIST | |
| Inp | 824.80 | NIST | |
| Inp | 824.90 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 824.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | Outlier 833.00 | NIST | |
| Inp | 827.30 | NIST | |
| Inp | 827.65 | NIST | |
| Inp | 828.36 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | Outlier 833.00 | NIST | |
| Inp | 825.00 | NIST | |
| Tboil | [406.95; 407.00] | K |
|
| Tboil | 407.00 | K | KDB |
| Tboil | 406.95 ± 0.50 | K | NIST |
| Tc | 580.00 | K | KDB |
| Tfus | 160.00 | K | KDB |
| Vc | 0.504 | m3/kmol | KDB |
| Zc | 0.2508290 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 35.65 | kJ/mol | 407.00 | KDB |
| n0 | 1.40460 | 298.15 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.78; 484.72] | 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 | -8.65700e+00 | |||
| Coefficient B | 8.70680e-01 | |||
| Coefficient C | -4.72200e-04 | |||
| Coefficient D | 9.49000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 244.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 288.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 327.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 362.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 393.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 421.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 445.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 466.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 484.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0238148; 0.0002229] | Pa×s | [160.00; 406.00] |
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 | -1.14469e+01 | |||
| Coefficient B | 1.23352e+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. | 160.00 | |||
| Temperature range, max. | 406.00 | |||
| η | 0.0238148 | Pa×s | 160.00 | Calculated Property |
| η | 0.0077325 | Pa×s | 187.33 | Calculated Property |
| η | 0.0033435 | Pa×s | 214.67 | Calculated Property |
| η | 0.0017472 | Pa×s | 242.00 | Calculated Property |
| η | 0.0010415 | Pa×s | 269.33 | Calculated Property |
| η | 0.0006830 | Pa×s | 296.67 | Calculated Property |
| η | 0.0004809 | Pa×s | 324.00 | Calculated Property |
| η | 0.0003576 | Pa×s | 351.33 | Calculated Property |
| η | 0.0002776 | Pa×s | 378.67 | Calculated Property |
| η | 0.0002229 | Pa×s | 406.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [297.76; 434.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42008e+01 | |||
| Coefficient B | -3.36162e+03 | |||
| Coefficient C | -5.61500e+01 | |||
| Temperature range, min. | 297.76 | |||
| Temperature range, max. | 434.31 | |||
| Pvap | 1.33 | kPa | 297.76 | Calculated Property |
| Pvap | 3.03 | kPa | 312.93 | Calculated Property |
| Pvap | 6.30 | kPa | 328.10 | Calculated Property |
| Pvap | 12.10 | kPa | 343.28 | Calculated Property |
| Pvap | 21.77 | kPa | 358.45 | Calculated Property |
| Pvap | 37.04 | kPa | 373.62 | Calculated Property |
| Pvap | 60.04 | kPa | 388.79 | Calculated Property |
| Pvap | 93.30 | kPa | 403.97 | Calculated Property |
| Pvap | 139.74 | kPa | 419.14 | Calculated Property |
| Pvap | 202.63 | kPa | 434.31 | Calculated Property |
| Pvap | [1.36; 2404.15] | kPa | [298.15; 580.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 9.60393e+01 | |||
| Coefficient B | -8.30884e+03 | |||
| Coefficient C | -1.20326e+01 | |||
| Coefficient D | 7.83281e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 298.15 | |||
| Temperature range, max. | 580.00 | |||
| Pvap | 1.36 | kPa | 298.15 | Calculated Property |
| Pvap | 6.77 | kPa | 329.47 | Calculated Property |
| Pvap | 23.99 | kPa | 360.78 | Calculated Property |
| Pvap | 66.69 | kPa | 392.10 | Calculated Property |
| Pvap | 154.91 | kPa | 423.42 | Calculated Property |
| Pvap | 314.54 | kPa | 454.73 | Calculated Property |
| Pvap | 576.96 | kPa | 486.05 | Calculated Property |
| Pvap | 979.80 | kPa | 517.37 | Calculated Property |
| Pvap | 1569.21 | kPa | 548.68 | Calculated Property |
| Pvap | 2404.15 | kPa | 580.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 4-ethyl-2-methyl-.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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