- InChI
- InChI=1S/C9H20/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3
- InChI Key
- DJYSEQMMCZAKGT-UHFFFAOYSA-N
- Formula
- C9H20
- SMILES
- CCCC(C)(C)C(C)C
- Molecular Weight1
- 128.26
- CAS
- 16747-28-7
- Other Names
-
- 2,3,3-Trimethylheptane
- 2,3,3-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 | 0.3204 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -6118.81 ± 0.84 | kJ/mol | NIST |
| ΔfG° | 25.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -235.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -281.10 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 8.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.10 | kJ/mol | NIST |
| log10WS | -4.94 | 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 | [834.00; 845.00] |
|
|
| Inp | 842.00 | NIST | |
| Inp | 835.00 | NIST | |
| Inp | 839.10 | NIST | |
| Inp | 843.60 | NIST | |
| Inp | 838.90 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 841.70 | NIST | |
| Inp | 840.70 | NIST | |
| Inp | 835.00 | NIST | |
| Inp | 835.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 834.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 839.70 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 834.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 841.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 836.00 | NIST | |
| Tboil | [409.45; 410.90] | K |
|
| Tboil | 410.90 | K | NIST |
| Tboil | 409.45 ± 0.50 | K | NIST |
| Tboil | 409.95 ± 0.40 | K | NIST |
| Tboil | 410.75 ± 1.00 | K | NIST |
| Tc | 591.11 | K | Relay (1.0) Calculated Property |
| Tfus | [156.25; 156.35] | K |
|
| Tfus | 156.25 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 156.35 ± 0.05 | K | NIST |
| Vc | 0.486 | m3/kmol | Relay (1.0) Calculated Property |
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Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [39.40; 44.20] | kJ/mol | [270.50; 355.00] |
|
| ΔvapH | 44.20 | kJ/mol | 270.50 | NIST |
| ΔvapH | 39.40 | kJ/mol | 355.00 | 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 | [0.0700916; 0.0002471] | Pa×s | [156.30; 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 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 156.30 | |||
| Temperature range, max. | 405.60 | |||
| η | 0.0700916 | Pa×s | 156.30 | Calculated Property |
| η | 0.0175750 | Pa×s | 184.00 | Calculated Property |
| η | 0.0063291 | Pa×s | 211.70 | Calculated Property |
| η | 0.0028869 | Pa×s | 239.40 | Calculated Property |
| η | 0.0015496 | Pa×s | 267.10 | Calculated Property |
| η | 0.0009350 | Pa×s | 294.80 | Calculated Property |
| η | 0.0006153 | Pa×s | 322.50 | Calculated Property |
| η | 0.0004326 | Pa×s | 350.20 | Calculated Property |
| η | 0.0003203 | Pa×s | 377.90 | Calculated Property |
| η | 0.0002471 | Pa×s | 405.60 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [298.85; 439.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40436e+01 | |||
| Coefficient B | -3.35266e+03 | |||
| Coefficient C | -5.51290e+01 | |||
| Temperature range, min. | 298.85 | |||
| Temperature range, max. | 439.08 | |||
| Pvap | 1.33 | kPa | 298.85 | Calculated Property |
| Pvap | 3.05 | kPa | 314.43 | Calculated Property |
| Pvap | 6.34 | kPa | 330.01 | Calculated Property |
| Pvap | 12.20 | kPa | 345.59 | Calculated Property |
| Pvap | 21.95 | kPa | 361.17 | Calculated Property |
| Pvap | 37.32 | kPa | 376.76 | Calculated Property |
| Pvap | 60.41 | kPa | 392.34 | Calculated Property |
| Pvap | 93.72 | kPa | 407.92 | Calculated Property |
| Pvap | 140.08 | kPa | 423.50 | Calculated Property |
| Pvap | 202.67 | kPa | 439.08 | Calculated Property |
| Pvap | [0.02; 2595.04] | kPa | [238.15; 596.00] |
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 | 8.11918e+01 | |||
| Coefficient B | -7.47165e+03 | |||
| Coefficient C | -9.89411e+00 | |||
| Coefficient D | 6.84567e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 238.15 | |||
| Temperature range, max. | 596.00 | |||
| Pvap | 0.02 | kPa | 238.15 | Calculated Property |
| Pvap | 0.43 | kPa | 277.91 | Calculated Property |
| Pvap | 3.91 | kPa | 317.67 | Calculated Property |
| Pvap | 20.00 | kPa | 357.43 | Calculated Property |
| Pvap | 70.11 | kPa | 397.19 | Calculated Property |
| Pvap | 189.60 | kPa | 436.96 | Calculated Property |
| Pvap | 427.57 | kPa | 476.72 | Calculated Property |
| Pvap | 847.63 | kPa | 516.48 | Calculated Property |
| Pvap | 1532.60 | kPa | 556.24 | Calculated Property |
| Pvap | 2595.04 | kPa | 596.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 2,3,3-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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