- InChI
- InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
- InChI Key
- JGEGJYXHCFUMJF-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CC(C)CCC=O
- Molecular Weight1
- 100.16
- Other Names
-
- 4-methylvaleraldehyde
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.3785 | Relay (1.0) Calculated Property | |
| ΔfG° | -102.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -268.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.80 | eV | NIST |
| log10WS | -1.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.621 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3411.87 | kPa | Joback Calculated Property |
| Inp | 714.00 | NIST | |
| Ip | [1038.00; 1039.00] |
|
|
| Ip | 1038.00 | NIST | |
| Ip | 1039.00 | NIST | |
| Ip | 1038.00 | NIST | |
| Tboil | [394.15; 397.15] | K |
|
| Tboil | 394.15 ± 3.00 | K | NIST |
| Tboil | Outlier 397.15 ± 3.00 | K | NIST |
| Tboil | 395.15 ± 1.50 | K | NIST |
| Tboil | 394.15 ± 2.00 | K | NIST |
| Tboil | 394.25 ± 1.50 | K | NIST |
| Tboil | 395.15 ± 2.00 | K | NIST |
| Tc | 573.80 | K | Relay (1.0) Calculated Property |
| Tfus | 188.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.350 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [137.36; 320.19] | 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 | 7.15200e+00 | |||
| Coefficient B | 5.54240e-01 | |||
| Coefficient C | -2.98800e-04 | |||
| Coefficient D | 5.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 137.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 196.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 221.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 243.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 280.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 295.75 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 320.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0070161; 0.0002903] | Pa×s | [184.38; 393.18] |
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 | -1.09572e+01 | |||
| Coefficient B | 1.10585e+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. | 184.38 | |||
| Temperature range, max. | 393.18 | |||
| η | 0.0070161 | Pa×s | 184.38 | Calculated Property |
| η | 0.0035890 | Pa×s | 207.58 | Calculated Property |
| η | 0.0021008 | Pa×s | 230.78 | Calculated Property |
| η | 0.0013561 | Pa×s | 253.98 | Calculated Property |
| η | 0.0009419 | Pa×s | 277.18 | Calculated Property |
| η | 0.0006922 | Pa×s | 300.38 | Calculated Property |
| η | 0.0005316 | Pa×s | 323.58 | Calculated Property |
| η | 0.0004229 | Pa×s | 346.78 | Calculated Property |
| η | 0.0003463 | Pa×s | 369.98 | Calculated Property |
| η | 0.0002903 | Pa×s | 393.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanal, 4-methyl-.
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