- InChI
- InChI=1S/C9H20/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3
- InChI Key
- SVEMKBCPZYWEPH-UHFFFAOYSA-N
- Formula
- C9H20
- SMILES
- CCC(C)(C)CC(C)C
- Molecular Weight1
- 128.26
- CAS
- 16747-30-1
- Other Names
-
- 2,4,4-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).
- 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).
- 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 | 0.3357 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -6119.73 ± 0.75 | kJ/mol | NIST |
| ΔfG° | 25.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -251.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -280.20 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 8.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.10 | kJ/mol | NIST |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.469 | Crippen Calculated Property | |
| McVol | 137.670 | ml/mol | McGowan Calculated Property |
| Pc | 2367.97 | kPa | Joback Calculated Property |
| Inp | [805.00; 816.00] |
|
|
| Inp | 810.10 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 806.90 | NIST | |
| Inp | 809.80 | NIST | |
| Inp | 808.70 | NIST | |
| Inp | 808.80 | NIST | |
| Inp | 809.00 | NIST | |
| Inp | 809.70 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 811.00 | NIST | |
| Inp | 808.30 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | Outlier 805.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 811.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 809.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 810.10 | NIST | |
| Inp | 812.20 | NIST | |
| Inp | 807.42 | NIST | |
| Inp | 806.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 807.00 | NIST | |
| Inp | Outlier 816.00 | NIST | |
| Inp | 811.00 | NIST | |
| Inp | 806.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 808.00 | NIST | |
| Inp | 811.00 | NIST | |
| Tboil | [402.30; 404.05] | K |
|
| Tboil | 403.90 | K | NIST |
| Tboil | 403.79 ± 0.03 | K | NIST |
| Tboil | 403.60 ± 0.25 | K | NIST |
| Tboil | 404.05 ± 0.50 | K | NIST |
| Tboil | 403.95 ± 0.50 | K | NIST |
| Tboil | Outlier 402.30 ± 0.40 | K | NIST |
| Tc | 580.09 | K | Relay (1.0) Calculated Property |
| Tfus | [155.45; 159.77] | K |
|
| Tfus | 159.77 ± 0.04 | K | NIST |
| Tfus | 159.77 ± 0.05 | K | NIST |
| Tfus | 155.45 ± 0.50 | K | NIST |
| Vc | 0.499 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 38.50 | kJ/mol | 364.50 | NIST |
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 | [0.0623016; 0.0002471] | Pa×s | [158.33; 405.60] |
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 | |||
| Temperature range, min. | 158.33 | |||
| Temperature range, max. | 405.60 | |||
| η | 0.0623016 | Pa×s | 158.33 | Calculated Property |
| η | 0.0162920 | Pa×s | 185.80 | Calculated Property |
| η | 0.0060190 | Pa×s | 213.28 | Calculated Property |
| η | 0.0027911 | Pa×s | 240.75 | Calculated Property |
| η | 0.0015150 | Pa×s | 268.23 | Calculated Property |
| η | 0.0009212 | Pa×s | 295.70 | Calculated Property |
| η | 0.0006096 | Pa×s | 323.17 | Calculated Property |
| η | 0.0004303 | Pa×s | 350.65 | Calculated Property |
| η | 0.0003195 | Pa×s | 378.12 | Calculated Property |
| η | 0.0002471 | Pa×s | 405.60 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [293.82; 431.43] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41409e+01 | |||
| Coefficient B | -3.35035e+03 | |||
| Coefficient C | -5.19800e+01 | |||
| Temperature range, min. | 293.82 | |||
| Temperature range, max. | 431.43 | |||
| Pvap | 1.33 | kPa | 293.82 | Calculated Property |
| Pvap | 3.04 | kPa | 309.11 | Calculated Property |
| Pvap | 6.31 | kPa | 324.40 | Calculated Property |
| Pvap | 12.13 | kPa | 339.69 | Calculated Property |
| Pvap | 21.84 | kPa | 354.98 | Calculated Property |
| Pvap | 37.15 | kPa | 370.27 | Calculated Property |
| Pvap | 60.18 | kPa | 385.56 | Calculated Property |
| Pvap | 93.46 | kPa | 400.85 | Calculated Property |
| Pvap | 139.87 | kPa | 416.14 | Calculated Property |
| Pvap | 202.65 | kPa | 431.43 | Calculated Property |
| Pvap | [1.35; 2441.51] | kPa | [293.15; 581.50] |
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 | 8.66959e+01 | |||
| Coefficient B | -7.69356e+03 | |||
| Coefficient C | -1.06981e+01 | |||
| Coefficient D | 7.20088e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 293.15 | |||
| Temperature range, max. | 581.50 | |||
| Pvap | 1.35 | kPa | 293.15 | Calculated Property |
| Pvap | 6.80 | kPa | 325.19 | Calculated Property |
| Pvap | 24.30 | kPa | 357.23 | Calculated Property |
| Pvap | 67.80 | kPa | 389.27 | Calculated Property |
| Pvap | 157.65 | kPa | 421.31 | Calculated Property |
| Pvap | 320.10 | kPa | 453.34 | Calculated Property |
| Pvap | 586.90 | kPa | 485.38 | Calculated Property |
| Pvap | 996.11 | kPa | 517.42 | Calculated Property |
| Pvap | 1594.43 | kPa | 549.46 | Calculated Property |
| Pvap | 2441.51 | kPa | 581.50 | Calculated Property |
| Pvap | [6.40; 104.03] | kPa | [323.80; 404.79] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.37957e+01 | |||
| Coefficient B | -3.17306e+03 | |||
| Coefficient C | -5.80460e+01 | |||
| Reference | Forziati, Norris, et al., 1949 | |||
| Temperature range, min. | 323.80 | |||
| Temperature range, max. | 404.79 | |||
| Pvap | 6.40 | kPa | 323.80 | Calculated Property |
| Pvap | 9.46 | kPa | 332.80 | Calculated Property |
| Pvap | 13.64 | kPa | 341.80 | Calculated Property |
| Pvap | 19.24 | kPa | 350.80 | Calculated Property |
| Pvap | 26.58 | kPa | 359.80 | Calculated Property |
| Pvap | 36.04 | kPa | 368.79 | Calculated Property |
| Pvap | 48.04 | kPa | 377.79 | Calculated Property |
| Pvap | 63.03 | kPa | 386.79 | Calculated Property |
| Pvap | 81.52 | kPa | 395.79 | Calculated Property |
| Pvap | 104.03 | kPa | 404.79 | Calculated Property |
| Pvap | [6.40; 104.03] | kPa | [323.80; 404.79] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.37957e+01 | |||
| Coefficient B | -3.17306e+03 | |||
| Coefficient C | -5.80460e+01 | |||
| Reference | Forziati, Norris, et al., 1949, 2 | |||
| Temperature range, min. | 323.80 | |||
| Temperature range, max. | 404.79 | |||
| Pvap | 6.40 | kPa | 323.80 | Calculated Property |
| Pvap | 9.46 | kPa | 332.80 | Calculated Property |
| Pvap | 13.64 | kPa | 341.80 | Calculated Property |
| Pvap | 19.24 | kPa | 350.80 | Calculated Property |
| Pvap | 26.58 | kPa | 359.80 | Calculated Property |
| Pvap | 36.04 | kPa | 368.79 | Calculated Property |
| Pvap | 48.04 | kPa | 377.79 | Calculated Property |
| Pvap | 63.03 | kPa | 386.79 | Calculated Property |
| Pvap | 81.52 | kPa | 395.79 | Calculated Property |
| Pvap | 104.03 | kPa | 404.79 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 2,4,4-trimethyl-.
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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