- 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
- ω : Acentric Factor.
- 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 |
|---|---|---|---|
| ω | 0.3622 | Relay (1.0) Calculated Property | |
| 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 | -5.15 | Relay (1.0) 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 | 579.75 | K | Relay (1.0) Calculated Property |
| Tfus | [145.20; 145.25] | K |
|
| Tfus | 145.20 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 145.25 | K | KDB |
| Tfus | 145.25 ± 0.15 | K | NIST |
| Tfus | 145.25 ± 0.30 | K | NIST |
| Vc | 0.503 | m3/kmol | Relay (1.0) Calculated Property |
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Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 34.43 | kJ/mol | 404.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.46; 485.26] | 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 | -1.03390e+01 | |||
| Coefficient B | 8.76600e-01 | |||
| Coefficient C | -4.75400e-04 | |||
| Coefficient D | 9.44000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 244.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 288.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 328.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 363.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 394.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 421.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 446.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 467.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 485.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0591651; 0.0002156] | Pa×s | [145.24; 405.05] |
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 | -1.15809e+01 | |||
| Coefficient B | 1.27134e+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. | 145.24 | |||
| Temperature range, max. | 405.05 | |||
| η | 0.0591651 | Pa×s | 145.24 | Calculated Property |
| η | 0.0138592 | Pa×s | 174.11 | Calculated Property |
| η | 0.0049058 | Pa×s | 202.97 | Calculated Property |
| η | 0.0022490 | Pa×s | 231.84 | Calculated Property |
| η | 0.0012254 | Pa×s | 260.71 | Calculated Property |
| η | 0.0007536 | Pa×s | 289.58 | Calculated Property |
| η | 0.0005062 | Pa×s | 318.44 | Calculated Property |
| η | 0.0003633 | Pa×s | 347.31 | Calculated Property |
| η | 0.0002743 | Pa×s | 376.18 | Calculated Property |
| η | 0.0002156 | Pa×s | 405.05 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [295.16; 432.00] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 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 | 9.50061e+01 | |||
| Coefficient B | -8.18556e+03 | |||
| Coefficient C | -1.18986e+01 | |||
| Coefficient D | 7.76762e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| 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
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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