- InChI
- InChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3
- InChI Key
- CYWROHZCELEGSE-UHFFFAOYSA-N
- Formula
- C9H20
- SMILES
- CCCC(C)(CC)CC
- Molecular Weight1
- 128.26
- CAS
- 3074-76-8
- Other Names
-
- 3-Ethyl-3-methylhexane
- 3-Methyl-3-ethylhexane
- 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 | 0.3520 | KDB | |
| ΔfG° | 27.74 | kJ/mol | Joback Calculated Property |
| Δc,grossH | 6122.03 | kJ/mol | KDB |
| Δc,netH | 5681.914 | kJ/mol | KDB |
| ΔfH°gas | -233.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.90 | kJ/mol | NIST |
| IE | 9.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.613 | Crippen Calculated Property | |
| McVol | 137.670 | ml/mol | McGowan Calculated Property |
| Pc | 2550.00 | kPa | KDB |
| Inp | [849.00; 857.00] |
|
|
| Inp | 856.00 | NIST | |
| Inp | Outlier 849.00 | NIST | |
| Inp | 854.80 | NIST | |
| Inp | 856.50 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 855.50 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 857.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 855.50 | NIST | |
| Tboil | [413.75; 413.80] | K |
|
| Tboil | 413.80 | K | KDB |
| Tboil | 413.75 ± 0.50 | K | NIST |
| Tc | 597.50 | K | KDB |
| Tfus | 160.00 | K | KDB |
| Vc | 0.487 | m3/kmol | KDB |
| Zc | 0.2499740 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 35.73 | kJ/mol | 413.80 | KDB |
| n0 | 1.41200 | 298.15 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.95; 485.11] | 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 | -2.97660e+01 | |||
| Coefficient B | 9.84680e-01 | |||
| Coefficient C | -6.37600e-04 | |||
| Coefficient D | 1.67800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 194.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 291.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 331.31 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 366.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 396.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 423.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 446.51 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 466.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 485.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0511587; 0.0002318] | Pa×s | [160.00; 418.25] |
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 | -1.17129e+01 | |||
| Coefficient B | 1.39842e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 160.00 | |||
| Temperature range, max. | 418.25 | |||
| η | 0.0511587 | Pa×s | 160.00 | Calculated Property |
| η | 0.0135425 | Pa×s | 188.69 | Calculated Property |
| η | 0.0050917 | Pa×s | 217.39 | Calculated Property |
| η | 0.0024049 | Pa×s | 246.08 | Calculated Property |
| η | 0.0013285 | Pa×s | 274.78 | Calculated Property |
| η | 0.0008211 | Pa×s | 303.47 | Calculated Property |
| η | 0.0005515 | Pa×s | 332.17 | Calculated Property |
| η | 0.0003946 | Pa×s | 360.86 | Calculated Property |
| η | 0.0002966 | Pa×s | 389.56 | Calculated Property |
| η | 0.0002318 | Pa×s | 418.25 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [301.09; 441.98] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42025e+01 | |||
| Coefficient B | -3.46967e+03 | |||
| Coefficient C | -5.17400e+01 | |||
| Temperature range, min. | 301.09 | |||
| Temperature range, max. | 441.98 | |||
| Pvap | 1.33 | kPa | 301.09 | Calculated Property |
| Pvap | 3.03 | kPa | 316.74 | Calculated Property |
| Pvap | 6.30 | kPa | 332.40 | Calculated Property |
| Pvap | 12.10 | kPa | 348.05 | Calculated Property |
| Pvap | 21.77 | kPa | 363.71 | Calculated Property |
| Pvap | 37.04 | kPa | 379.36 | Calculated Property |
| Pvap | 60.04 | kPa | 395.02 | Calculated Property |
| Pvap | 93.30 | kPa | 410.67 | Calculated Property |
| Pvap | 139.75 | kPa | 426.33 | Calculated Property |
| Pvap | 202.63 | kPa | 441.98 | Calculated Property |
| Pvap | [1.34; 2555.89] | kPa | [301.15; 597.50] |
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 | 8.94498e+01 | |||
| Coefficient B | -8.04520e+03 | |||
| Coefficient C | -1.10523e+01 | |||
| Coefficient D | 7.04742e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 301.15 | |||
| Temperature range, max. | 597.50 | |||
| Pvap | 1.34 | kPa | 301.15 | Calculated Property |
| Pvap | 6.86 | kPa | 334.08 | Calculated Property |
| Pvap | 24.77 | kPa | 367.01 | Calculated Property |
| Pvap | 69.61 | kPa | 399.93 | Calculated Property |
| Pvap | 162.70 | kPa | 432.86 | Calculated Property |
| Pvap | 331.63 | kPa | 465.79 | Calculated Property |
| Pvap | 609.91 | kPa | 498.72 | Calculated Property |
| Pvap | 1037.84 | kPa | 531.64 | Calculated Property |
| Pvap | 1665.19 | kPa | 564.57 | Calculated Property |
| Pvap | 2555.89 | kPa | 597.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 3-ethyl-3-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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