- InChI
- InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
- InChI Key
- FTZILAQGHINQQR-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CCCC(C)C=O
- Molecular Weight1
- 100.16
- CAS
- 123-15-9
- Other Names
-
- 2-Formylpentane
- 2-Methyl-n-valeraldehyde
- 2-Methylpental
- 2-Methylpentaldehyde
- 2-Methylpentanal
- 2-Methylvaleraldehyde
- 2-Methylvaleric aldehyde
- NSC 49351
- UN 2367
- Valeraldehyde, 2-methyl-
- n-C3H7CH(CH3)CHO
- «alpha»-Methyl valeraldehyde
- «alpha»-Methylpentanal
- 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.
- 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 | 0.3684 | Relay (1.0) Calculated Property | |
| ΔfG° | -102.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -255.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | NIST |
| log10WS | -1.25 | 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 | [725.00; 791.00] |
|
|
| Inp | 736.00 | NIST | |
| Inp | 745.00 | NIST | |
| Inp | 745.80 | NIST | |
| Inp | 740.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 758.00 | NIST | |
| Inp | 760.00 | NIST | |
| Inp | Outlier 791.00 | NIST | |
| Inp | 760.00 | NIST | |
| Inp | 746.00 | NIST | |
| Inp | 725.00 | NIST | |
| Inp | 725.00 | NIST | |
| Inp | 762.00 | NIST | |
| Inp | 745.80 | NIST | |
| Inp | 736.00 | NIST | |
| Inp | 777.00 | NIST | |
| Tboil | [389.15; 393.15] | K |
|
| Tboil | 392.70 | K | NIST |
| Tboil | 391.15 | K | NIST |
| Tboil | 389.15 ± 3.00 | K | NIST |
| Tboil | 391.15 ± 4.00 | K | NIST |
| Tboil | 393.00 ± 2.00 | K | NIST |
| Tboil | 389.15 ± 3.00 | K | NIST |
| Tboil | 393.15 ± 3.00 | K | NIST |
| Tboil | 393.15 ± 3.00 | K | NIST |
| Tboil | 390.15 ± 3.00 | K | NIST |
| Tc | 566.20 | K | Relay (1.0) Calculated Property |
| Tfus | 173.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.362 | 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 | [0.0103521; 0.0002903] | Pa×s | [173.15; 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. | 173.15 | |||
| Temperature range, max. | 393.18 | |||
| η | 0.0103521 | Pa×s | 173.15 | Calculated Property |
| η | 0.0046974 | Pa×s | 197.60 | Calculated Property |
| η | 0.0025366 | Pa×s | 222.05 | Calculated Property |
| η | 0.0015479 | Pa×s | 246.49 | Calculated Property |
| η | 0.0010326 | Pa×s | 270.94 | Calculated Property |
| η | 0.0007366 | Pa×s | 295.39 | Calculated Property |
| η | 0.0005533 | Pa×s | 319.84 | Calculated Property |
| η | 0.0004328 | Pa×s | 344.28 | Calculated Property |
| η | 0.0003498 | Pa×s | 368.73 | Calculated Property |
| η | 0.0002903 | Pa×s | 393.18 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [293.82; 414.21] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55136e+01 | |||
| Coefficient B | -3.72256e+03 | |||
| Coefficient C | -4.93340e+01 | |||
| Temperature range, min. | 293.82 | |||
| Temperature range, max. | 414.21 | |||
| Pvap | 1.33 | kPa | 293.82 | Calculated Property |
| Pvap | 2.94 | kPa | 307.20 | Calculated Property |
| Pvap | 5.99 | kPa | 320.57 | Calculated Property |
| Pvap | 11.41 | kPa | 333.95 | Calculated Property |
| Pvap | 20.52 | kPa | 347.33 | Calculated Property |
| Pvap | 35.10 | kPa | 360.70 | Calculated Property |
| Pvap | 57.43 | kPa | 374.08 | Calculated Property |
| Pvap | 90.39 | kPa | 387.46 | Calculated Property |
| Pvap | 137.43 | kPa | 400.83 | Calculated Property |
| Pvap | 202.63 | kPa | 414.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanal, 2-methyl-.
Sources
- 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
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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