- InChI
- InChI=1S/C10H22/c1-6-9(7-2)10(4,5)8-3/h9H,6-8H2,1-5H3
- InChI Key
- ZRTXVJYJVBTXHE-UHFFFAOYSA-N
- Formula
- C10H22
- SMILES
- CCC(CC)C(C)(C)CC
- Molecular Weight1
- 142.29
- CAS
- 52897-05-9
- Other Names
-
- 3,3-Dimethyl-4-ethylhexane
- 4-Ethyl-3,3-dimethylhexane
- 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).
- 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 | 0.3544 | Relay (1.0) Calculated Property | |
| ΔfG° | 33.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -243.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.40 | kJ/mol | NIST |
| logPoct/wat | 3.859 | Crippen Calculated Property | |
| McVol | 151.760 | ml/mol | McGowan Calculated Property |
| Pc | 2161.32 | kPa | Joback Calculated Property |
| Inp | [937.80; 938.00] |
|
|
| Inp | 938.00 | NIST | |
| Inp | 937.80 | NIST | |
| Inp | 938.00 | NIST | |
| Inp | 938.00 | NIST | |
| Inp | 938.00 | NIST | |
| Tboil | 435.44 | K | Relay (1.0) Calculated Property |
| Tc | 621.91 | K | Relay (1.0) Calculated Property |
| Tfus | 178.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.526 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [215.85; 537.24] | 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 | -3.23570e+01 | |||
| Coefficient B | 1.08560e+00 | |||
| Coefficient C | -6.95200e-04 | |||
| Coefficient D | 1.79200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 215.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 272.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 322.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 366.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 405.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 439.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 469.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 494.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 517.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 537.24 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0206027; 0.0002471] | Pa×s | [189.88; 420.85] |
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 | -1.19422e+01 | |||
| Coefficient B | 1.53040e+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. | 189.88 | |||
| Temperature range, max. | 420.85 | |||
| η | 0.0206027 | Pa×s | 189.88 | Calculated Property |
| η | 0.0078915 | Pa×s | 215.54 | Calculated Property |
| η | 0.0037075 | Pa×s | 241.21 | Calculated Property |
| η | 0.0020142 | Pa×s | 266.87 | Calculated Property |
| η | 0.0012179 | Pa×s | 292.53 | Calculated Property |
| η | 0.0007987 | Pa×s | 318.20 | Calculated Property |
| η | 0.0005578 | Pa×s | 343.86 | Calculated Property |
| η | 0.0004095 | Pa×s | 369.53 | Calculated Property |
| η | 0.0003129 | Pa×s | 395.19 | Calculated Property |
| η | 0.0002471 | Pa×s | 420.85 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [317.41; 465.85] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41479e+01 | |||
| Coefficient B | -3.61870e+03 | |||
| Coefficient C | -5.63280e+01 | |||
| Temperature range, min. | 317.41 | |||
| Temperature range, max. | 465.85 | |||
| Pvap | 1.33 | kPa | 317.41 | Calculated Property |
| Pvap | 3.04 | kPa | 333.90 | Calculated Property |
| Pvap | 6.31 | kPa | 350.40 | Calculated Property |
| Pvap | 12.13 | kPa | 366.89 | Calculated Property |
| Pvap | 21.83 | kPa | 383.38 | Calculated Property |
| Pvap | 37.14 | kPa | 399.88 | Calculated Property |
| Pvap | 60.17 | kPa | 416.37 | Calculated Property |
| Pvap | 93.45 | kPa | 432.86 | Calculated Property |
| Pvap | 139.87 | kPa | 449.36 | Calculated Property |
| Pvap | 202.66 | kPa | 465.85 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 3-ethyl-4,4-dimethyl.
Sources
- 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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