- InChI
- InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
- InChI Key
- ZSJUABCTGCNBPF-UHFFFAOYSA-N
- Formula
- C7H14O
- SMILES
- CCCC(C)CC=O
- Molecular Weight1
- 114.19
- CAS
- 19269-28-4
- Other Names
-
- 3-Methylhexanal
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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).
- I : 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 | 0.4026 | Relay (1.0) Calculated Property | |
| ΔfG° | -93.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -289.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.012 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3059.17 | kPa | Joback Calculated Property |
| I | [1116.00; 1116.00] |
|
|
| I | 1116.00 | NIST | |
| I | 1116.00 | NIST | |
| Tboil | 408.22 | K | Relay (1.0) Calculated Property |
| Tc | 599.83 | K | Relay (1.0) Calculated Property |
| Tfus | 185.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.05; 278.69] | J/mol×K | [407.98; 583.70] |
|
| Cp,gas | 217.05 | J/mol×K | 407.98 | Joback Calculated Property |
| Cp,gas | 228.41 | J/mol×K | 437.27 | Joback Calculated Property |
| Cp,gas | 239.32 | J/mol×K | 466.55 | Joback Calculated Property |
| Cp,gas | 249.80 | J/mol×K | 495.84 | Joback Calculated Property |
| Cp,gas | 259.84 | J/mol×K | 525.13 | Joback Calculated Property |
| Cp,gas | 269.47 | J/mol×K | 554.42 | Joback Calculated Property |
| Cp,gas | 278.69 | J/mol×K | 583.70 | Joback Calculated Property |
| Cp,liquid | 245.94 | J/mol×K | 323.15 | NIST |
| η | [0.0003085; 0.0075086] | Pa×s | [195.65; 407.98] |
|
| η | 0.0075086 | Pa×s | 195.65 | Joback Calculated Property |
| η | 0.0029346 | Pa×s | 231.04 | Joback Calculated Property |
| η | 0.0014721 | Pa×s | 266.43 | Joback Calculated Property |
| η | 0.0008681 | Pa×s | 301.81 | Joback Calculated Property |
| η | 0.0005720 | Pa×s | 337.20 | Joback Calculated Property |
| η | 0.0004079 | Pa×s | 372.59 | Joback Calculated Property |
| η | 0.0003085 | Pa×s | 407.98 | Joback Calculated Property |
| ΔvapH | 42.80 | kJ/mol | 365.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [313.98; 441.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54613e+01 | |||
| Coefficient B | -3.90935e+03 | |||
| Coefficient C | -5.63390e+01 | |||
| Temperature range, min. | 313.98 | |||
| Temperature range, max. | 441.51 | |||
| Pvap | 1.33 | kPa | 313.98 | Calculated Property |
| Pvap | 2.94 | kPa | 328.15 | Calculated Property |
| Pvap | 6.00 | kPa | 342.32 | Calculated Property |
| Pvap | 11.43 | kPa | 356.49 | Calculated Property |
| Pvap | 20.57 | kPa | 370.66 | Calculated Property |
| Pvap | 35.17 | kPa | 384.83 | Calculated Property |
| Pvap | 57.54 | kPa | 399.00 | Calculated Property |
| Pvap | 90.51 | kPa | 413.17 | Calculated Property |
| Pvap | 137.55 | kPa | 427.34 | Calculated Property |
| Pvap | 202.68 | kPa | 441.51 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanal, 3-methyl-.
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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