- InChI
- InChI=1S/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3
- InChI Key
- PGEITMLMCONAGQ-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CCCCC(C)(C)C=O
- Molecular Weight1
- 128.21
- Other Names
-
- 2,2-Dimethyl-n-hexanal
- 2,2-Dimethylhexanal
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Ip : 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 | 0.4088 | Relay (1.0) Calculated Property | |
| ΔfG° | -80.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -292.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.52 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -2.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.402 | Crippen Calculated Property | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2790.61 | kPa | Joback Calculated Property |
| Ip | [1452.00; 1452.00] |
|
|
| Ip | 1452.00 | NIST | |
| Ip | 1452.00 | NIST | |
| Tboil | 421.77 | K | Relay (1.0) Calculated Property |
| Tc | 614.73 | K | Relay (1.0) Calculated Property |
| Tfus | 209.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.461 | m3/kmol | Relay (1.0) Calculated Property |
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Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [178.64; 424.30] | 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 | -1.74570e+01 | |||
| Coefficient B | 8.64160e-01 | |||
| Coefficient C | -5.76200e-04 | |||
| Coefficient D | 1.53800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 178.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 222.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 261.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 295.90 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 325.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 351.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 373.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 392.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 409.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 424.30 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0079397; 0.0003349] | Pa×s | [224.34; 426.88] |
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 | -1.15083e+01 | |||
| Coefficient B | 1.49689e+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. | 224.34 | |||
| Temperature range, max. | 426.88 | |||
| η | 0.0079397 | Pa×s | 224.34 | Calculated Property |
| η | 0.0043214 | Pa×s | 246.84 | Calculated Property |
| η | 0.0026036 | Pa×s | 269.35 | Calculated Property |
| η | 0.0016962 | Pa×s | 291.85 | Calculated Property |
| η | 0.0011749 | Pa×s | 314.36 | Calculated Property |
| η | 0.0008548 | Pa×s | 336.86 | Calculated Property |
| η | 0.0006472 | Pa×s | 359.37 | Calculated Property |
| η | 0.0005063 | Pa×s | 381.87 | Calculated Property |
| η | 0.0004071 | Pa×s | 404.37 | Calculated Property |
| η | 0.0003349 | Pa×s | 426.88 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [328.92; 468.06] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49596e+01 | |||
| Coefficient B | -3.92059e+03 | |||
| Coefficient C | -6.17050e+01 | |||
| Temperature range, min. | 328.92 | |||
| Temperature range, max. | 468.06 | |||
| Pvap | 1.33 | kPa | 328.92 | Calculated Property |
| Pvap | 2.97 | kPa | 344.38 | Calculated Property |
| Pvap | 6.11 | kPa | 359.84 | Calculated Property |
| Pvap | 11.68 | kPa | 375.30 | Calculated Property |
| Pvap | 21.01 | kPa | 390.76 | Calculated Property |
| Pvap | 35.86 | kPa | 406.22 | Calculated Property |
| Pvap | 58.46 | kPa | 421.68 | Calculated Property |
| Pvap | 91.55 | kPa | 437.14 | Calculated Property |
| Pvap | 138.36 | kPa | 452.60 | Calculated Property |
| Pvap | 202.64 | kPa | 468.06 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanal, 2,2-dimethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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