- InChI
- InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3
- InChI Key
- CBVFSZDQEHBJEQ-UHFFFAOYSA-N
- Formula
- C9H20
- SMILES
- CCCC(C)C(C)(C)C
- Molecular Weight1
- 128.26
- CAS
- 16747-25-4
- Other Names
-
- 2,2,3-Trimethylhexane
- ω : Acentric Factor.
- AP : Aniline Point (K).
- 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).
- 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).
- 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).
- 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.
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- 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 | [0.3320; 0.7799] |
|
|
| ω | 0.7799 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.3321 | Passut and Danner (1973), critical constants and acentric factors Compiled value | |
| ω | 0.3320 | KDB | |
| AP | 345.150 | K | KDB |
| ΔcH°liquid | -6117.22 ± 0.75 | kJ/mol | NIST |
| ΔfG° | 24.53 | kJ/mol | KDB |
| Δc,grossH | 6117.22 | kJ/mol | KDB |
| Δc,netH | 5677.102 | kJ/mol | KDB |
| ΔfH°gas | -241.40 | kJ/mol | KDB |
| ΔfH°liquid | -282.70 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 8.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.70 | kJ/mol | NIST |
| IE | 9.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.469 | Crippen Calculated Property | |
| McVol | 137.670 | ml/mol | McGowan Calculated Property |
| Pc | [2490.00; 2495.90] | kPa |
|
| Pc | 2490.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 2495.90 | kPa | Passut and Danner (1973), critical constants and acentric factors Compiled value |
| Pc | 2490.00 | kPa | KDB |
| Inp | [818.00; 842.00] |
|
|
| Inp | 823.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 820.80 | NIST | |
| Inp | 824.80 | NIST | |
| Inp | 824.70 | NIST | |
| Inp | 824.80 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.30 | NIST | |
| Inp | 824.20 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 824.00 | NIST | |
| Inp | 819.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | Outlier 842.00 | NIST | |
| Inp | Outlier 834.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 819.00 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | Outlier 835.50 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 823.10 | NIST | |
| Inp | 820.18 | NIST | |
| Inp | 821.86 | NIST | |
| Inp | 822.87 | NIST | |
| Inp | 820.26 | NIST | |
| Inp | 821.85 | NIST | |
| Inp | 822.87 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 824.00 | NIST | |
| Inp | 822.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | Outlier 833.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 823.10 | NIST | |
| Inp | 821.85 | NIST | |
| Tboil | [404.85; 407.40] | K |
|
| Tboil | 406.80 | K | KDB |
| Tboil | 407.40 ± 1.50 | K | NIST |
| Tboil | 404.85 ± 1.00 | K | NIST |
| Tboil | 406.55 ± 0.50 | K | NIST |
| Tc | [535.00; 588.04] | K |
|
| Tc | 535.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 588.04 | K | Passut and Danner (1973), critical constants and acentric factors Compiled value |
| Tc | 588.00 | K | KDB |
| Tfus | 153.00 | K | KDB |
| Vc | [0.499; 0.511] | m3/kmol |
|
| Vc | 0.511 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.499 | m3/kmol | KDB |
| Zc | 0.2540970 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [34.77; 42.20] | kJ/mol | [270.50; 406.80] |
|
| ΔvapH | 42.20 | kJ/mol | 270.50 | NIST |
| ΔvapH | 34.77 | kJ/mol | 406.80 | KDB |
| n0 | 1.40820 | 298.15 | KDB | |
| ρl | 729.00 | kg/m3 | 293.00 | KDB |
| γ | 0.02 | N/m | 298.20 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.63; 485.65] | 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 | -3.14480e+01 | |||
| Coefficient B | 9.90600e-01 | |||
| Coefficient C | -6.40800e-04 | |||
| Coefficient D | 1.67300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 194.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 246.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 291.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 331.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 366.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 397.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 424.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 447.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 467.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 485.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0854556; 0.0002614] | Pa×s | [153.00; 399.24] |
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 | -1.18469e+01 | |||
| Coefficient B | 1.43624e+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. | 153.00 | |||
| Temperature range, max. | 399.24 | |||
| η | 0.0854556 | Pa×s | 153.00 | Calculated Property |
| η | 0.0205730 | Pa×s | 180.36 | Calculated Property |
| η | 0.0072073 | Pa×s | 207.72 | Calculated Property |
| η | 0.0032232 | Pa×s | 235.08 | Calculated Property |
| η | 0.0017048 | Pa×s | 262.44 | Calculated Property |
| η | 0.0010169 | Pa×s | 289.80 | Calculated Property |
| η | 0.0006631 | Pa×s | 317.16 | Calculated Property |
| η | 0.0004628 | Pa×s | 344.52 | Calculated Property |
| η | 0.0003406 | Pa×s | 371.88 | Calculated Property |
| η | 0.0002614 | Pa×s | 399.24 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [296.04; 434.69] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40222e+01 | |||
| Coefficient B | -3.30174e+03 | |||
| Coefficient C | -5.56440e+01 | |||
| Temperature range, min. | 296.04 | |||
| Temperature range, max. | 434.69 | |||
| Pvap | 1.33 | kPa | 296.04 | Calculated Property |
| Pvap | 3.05 | kPa | 311.45 | Calculated Property |
| Pvap | 6.35 | kPa | 326.85 | Calculated Property |
| Pvap | 12.21 | kPa | 342.26 | Calculated Property |
| Pvap | 21.98 | kPa | 357.66 | Calculated Property |
| Pvap | 37.36 | kPa | 373.07 | Calculated Property |
| Pvap | 60.46 | kPa | 388.47 | Calculated Property |
| Pvap | 93.77 | kPa | 403.88 | Calculated Property |
| Pvap | 140.12 | kPa | 419.28 | Calculated Property |
| Pvap | 202.66 | kPa | 434.69 | Calculated Property |
| Pvap | [0.02; 2479.20] | kPa | [238.15; 588.00] |
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 | 8.12646e+01 | |||
| Coefficient B | -7.58830e+03 | |||
| Coefficient C | -9.81514e+00 | |||
| Coefficient D | 5.91435e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 238.15 | |||
| Temperature range, max. | 588.00 | |||
| Pvap | 0.02 | kPa | 238.15 | Calculated Property |
| Pvap | 0.42 | kPa | 277.02 | Calculated Property |
| Pvap | 3.83 | kPa | 315.89 | Calculated Property |
| Pvap | 19.89 | kPa | 354.77 | Calculated Property |
| Pvap | 70.39 | kPa | 393.64 | Calculated Property |
| Pvap | 190.98 | kPa | 432.51 | Calculated Property |
| Pvap | 429.25 | kPa | 471.38 | Calculated Property |
| Pvap | 842.48 | kPa | 510.26 | Calculated Property |
| Pvap | 1498.21 | kPa | 549.13 | Calculated Property |
| Pvap | 2479.20 | kPa | 588.00 | Calculated Property |
| Pvap | [0.02; 1.99] | kPa | [238.00; 303.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47696e+01 | |||
| Coefficient B | -3.66653e+03 | |||
| Coefficient C | -4.26270e+01 | |||
| Reference | Osborn and Douslin, 1974 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 238.00 | |||
| Temperature range, max. | 303.00 | |||
| Pvap | 0.02 | kPa | 238.00 | Calculated Property |
| Pvap | 0.04 | kPa | 245.22 | Calculated Property |
| Pvap | 0.07 | kPa | 252.44 | Calculated Property |
| Pvap | 0.12 | kPa | 259.67 | Calculated Property |
| Pvap | 0.21 | kPa | 266.89 | Calculated Property |
| Pvap | 0.34 | kPa | 274.11 | Calculated Property |
| Pvap | 0.55 | kPa | 281.33 | Calculated Property |
| Pvap | 0.87 | kPa | 288.56 | Calculated Property |
| Pvap | 1.33 | kPa | 295.78 | Calculated Property |
| Pvap | 1.99 | kPa | 303.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 2,2,3-trimethyl-.
Sources
- KDB Vapor Pressure Data
- Passut and Danner (1973), critical constants and acentric factors ChEDL chemicals 1.5.2, from Passut, C. A.; Danner, R. P. Acentric Factor. A Valuable Correlating Parameter for the Properties of Hydrocarbons. Ind. Eng. Chem. Process Des. Dev. 1973, 12, 365-368.
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- 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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