- InChI
- InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
- InChI Key
- WTPYRCJDOZVZON-UHFFFAOYSA-N
- Formula
- C9H18O
- SMILES
- CC(CC=O)CC(C)(C)C
- Molecular Weight1
- 142.24
- CAS
- 5435-64-3
- Other Names
-
- 3,5,5-Trimethyl n-hexanal
- 3,5,5-Trimethylhexanal
- Isonylaldehyde
- tert-Butylisopentanal
- 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).
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4066 | Relay (1.0) Calculated Property | |
| ΔfG° | -74.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -354.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.648 | Crippen Calculated Property | |
| McVol | 139.240 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| Inp | [963.00; 963.00] |
|
|
| Inp | 963.00 | NIST | |
| Inp | 963.00 | NIST | |
| I | 1200.00 | NIST | |
| Tboil | 439.59 | K | Relay (1.0) Calculated Property |
| Tc | 619.36 | K | Relay (1.0) Calculated Property |
| Tfus | 230.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.478 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [301.10; 379.34] | J/mol×K | [450.31; 634.52] |
|
| Cp,gas | 301.10 | J/mol×K | 450.31 | Joback Calculated Property |
| Cp,gas | 315.91 | J/mol×K | 481.01 | Joback Calculated Property |
| Cp,gas | 329.97 | J/mol×K | 511.71 | Joback Calculated Property |
| Cp,gas | 343.32 | J/mol×K | 542.42 | Joback Calculated Property |
| Cp,gas | 355.98 | J/mol×K | 573.12 | Joback Calculated Property |
| Cp,gas | 367.97 | J/mol×K | 603.82 | Joback Calculated Property |
| Cp,gas | 379.34 | J/mol×K | 634.52 | Joback Calculated Property |
| η | [0.0002975; 0.0128554] | Pa×s | [220.61; 450.31] |
|
| η | 0.0128554 | Pa×s | 220.61 | Joback Calculated Property |
| η | 0.0043144 | Pa×s | 258.89 | Joback Calculated Property |
| η | 0.0019183 | Pa×s | 297.18 | Joback Calculated Property |
| η | 0.0010263 | Pa×s | 335.46 | Joback Calculated Property |
| η | 0.0006241 | Pa×s | 373.74 | Joback Calculated Property |
| η | 0.0004163 | Pa×s | 412.03 | Joback Calculated Property |
| η | 0.0002975 | Pa×s | 450.31 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 340.70 | K | 0.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [347.30; 491.05] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50694e+01 | |||
| Coefficient B | -4.12718e+03 | |||
| Coefficient C | -6.80910e+01 | |||
| Temperature range, min. | 347.30 | |||
| Temperature range, max. | 491.05 | |||
| Pvap | 1.33 | kPa | 347.30 | Calculated Property |
| Pvap | 2.97 | kPa | 363.27 | Calculated Property |
| Pvap | 6.08 | kPa | 379.24 | Calculated Property |
| Pvap | 11.62 | kPa | 395.22 | Calculated Property |
| Pvap | 20.91 | kPa | 411.19 | Calculated Property |
| Pvap | 35.71 | kPa | 427.16 | Calculated Property |
| Pvap | 58.26 | kPa | 443.13 | Calculated Property |
| Pvap | 91.32 | kPa | 459.11 | Calculated Property |
| Pvap | 138.18 | kPa | 475.08 | Calculated Property |
| Pvap | 202.66 | kPa | 491.05 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanal, 3,5,5-trimethyl-.
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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