- InChI
- InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3
- InChI Key
- ODGLTLJZCVNPBU-UHFFFAOYSA-N
- Formula
- C9H20
- SMILES
- CC(C)CC(C)C(C)C
- Molecular Weight1
- 128.26
- CAS
- 1069-53-0
- Other Names
-
- 2,3,5-Trimethylhexane
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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).
- 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 |
|---|---|---|---|
| ΔcH°liquid | -6115.88 ± 0.84 | kJ/mol | NIST |
| ΔfG° | 17.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -242.60 | kJ/mol | NIST |
| ΔfH°liquid | -284.00 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 8.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [41.40; 41.45] | kJ/mol |
|
| ΔvapH° | 41.45 | kJ/mol | NIST |
| ΔvapH° | 41.40 | kJ/mol | NIST |
| ΔvapH° | 41.40 | kJ/mol | NIST |
| ΔvapH° | 41.42 | kJ/mol | NIST |
| log10WS | -2.86 | Crippen Calculated Property | |
| logPoct/wat | 3.325 | Crippen Calculated Property | |
| McVol | 137.670 | ml/mol | McGowan Calculated Property |
| Pc | 2361.07 | kPa | Joback Calculated Property |
| Inp | [806.00; 827.70] |
|
|
| Inp | 813.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 811.40 | NIST | |
| Inp | 813.30 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 813.20 | NIST | |
| Inp | 811.70 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | 806.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 810.50 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 811.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 809.00 | NIST | |
| Inp | Outlier 827.70 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 820.60 | NIST | |
| Inp | 814.90 | NIST | |
| Inp | 814.87 | NIST | |
| Inp | 815.02 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 814.80 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 816.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 819.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 819.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | Outlier 826.00 | NIST | |
| Inp | 816.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | Outlier 825.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | 812.00 | NIST | |
| Tboil | [402.00; 405.00] | K |
|
| Tboil | 404.52 | K | KDB |
| Tboil | 404.50 | K | NIST |
| Tboil | 403.40 ± 0.60 | K | NIST |
| Tboil | 404.52 ± 0.10 | K | NIST |
| Tboil | 404.46 ± 0.25 | K | NIST |
| Tboil | 404.46 ± 0.30 | K | NIST |
| Tboil | Outlier 402.00 ± 2.00 | K | NIST |
| Tboil | 403.45 ± 0.50 | K | NIST |
| Tboil | 403.45 ± 0.50 | K | NIST |
| Tboil | 405.00 ± 0.40 | K | NIST |
| Tc | 578.35 | K | Joback Calculated Property |
| Tfus | [145.25; 145.25] | K |
|
| Tfus | 145.25 | K | KDB |
| Tfus | 145.25 ± 0.15 | K | NIST |
| Tfus | 145.25 ± 0.30 | K | NIST |
| Vc | 0.521 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [272.44; 355.89] | J/mol×K | [404.00; 578.35] |
|
| Cp,gas | 272.44 | J/mol×K | 404.00 | Joback Calculated Property |
| Cp,gas | 287.79 | J/mol×K | 433.06 | Joback Calculated Property |
| Cp,gas | 302.55 | J/mol×K | 462.12 | Joback Calculated Property |
| Cp,gas | 316.72 | J/mol×K | 491.17 | Joback Calculated Property |
| Cp,gas | 330.33 | J/mol×K | 520.23 | Joback Calculated Property |
| Cp,gas | 343.38 | J/mol×K | 549.29 | Joback Calculated Property |
| Cp,gas | 355.89 | J/mol×K | 578.35 | Joback Calculated Property |
| η | [0.0002173; 0.0558851] | Pa×s | [146.19; 404.00] |
|
| η | 0.0558851 | Pa×s | 146.19 | Joback Calculated Property |
| η | 0.0077512 | Pa×s | 189.16 | Joback Calculated Property |
| η | 0.0022339 | Pa×s | 232.13 | Joback Calculated Property |
| η | 0.0009496 | Pa×s | 275.10 | Joback Calculated Property |
| η | 0.0005086 | Pa×s | 318.06 | Joback Calculated Property |
| η | 0.0003161 | Pa×s | 361.03 | Joback Calculated Property |
| η | 0.0002173 | Pa×s | 404.00 | Joback Calculated Property |
| ΔvapH | 34.43 | kJ/mol | 404.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [295.16; 432.00] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41034e+01 | |||
| Coefficient B | -3.30854e+03 | |||
| Coefficient C | -5.56850e+01 | |||
| Temperature range, min. | 295.16 | |||
| Temperature range, max. | 432.00 | |||
| Pvap | 1.33 | kPa | 295.16 | Calculated Property |
| Pvap | 3.04 | kPa | 310.36 | Calculated Property |
| Pvap | 6.32 | kPa | 325.57 | Calculated Property |
| Pvap | 12.16 | kPa | 340.77 | Calculated Property |
| Pvap | 21.88 | kPa | 355.98 | Calculated Property |
| Pvap | 37.21 | kPa | 371.18 | Calculated Property |
| Pvap | 60.27 | kPa | 386.39 | Calculated Property |
| Pvap | 93.56 | kPa | 401.59 | Calculated Property |
| Pvap | 139.95 | kPa | 416.80 | Calculated Property |
| Pvap | 202.65 | kPa | 432.00 | Calculated Property |
| Pvap | [1.32; 2403.05] | kPa | [295.15; 579.20] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 9.50061e+01 | |||
| Coefficient B | -8.18556e+03 | |||
| Coefficient C | -1.18986e+01 | |||
| Coefficient D | 7.76762e-06 | |||
| Temperature range, min. | 295.15 | |||
| Temperature range, max. | 579.20 | |||
| Pvap | 1.32 | kPa | 295.15 | Calculated Property |
| Pvap | 6.68 | kPa | 326.71 | Calculated Property |
| Pvap | 23.96 | kPa | 358.27 | Calculated Property |
| Pvap | 67.02 | kPa | 389.83 | Calculated Property |
| Pvap | 156.07 | kPa | 421.39 | Calculated Property |
| Pvap | 316.95 | kPa | 452.96 | Calculated Property |
| Pvap | 580.72 | kPa | 484.52 | Calculated Property |
| Pvap | 984.26 | kPa | 516.08 | Calculated Property |
| Pvap | 1572.58 | kPa | 547.64 | Calculated Property |
| Pvap | 2403.05 | kPa | 579.20 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 2,3,5-trimethyl-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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