- InChI
- InChI=1S/C8H16O/c1-3-4-5-6-8(2)7-9/h7-8H,3-6H2,1-2H3
- InChI Key
- DHEKCFIOOSCJRW-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CCCCCC(C)C=O
- Molecular Weight1
- 128.21
- CAS
- 16630-91-4
- Other Names
-
- 2-Methylheptanal
- 2-methylheptan-1-al
- 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).
- 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 | 0.4559 | Relay (1.0) Calculated Property | |
| ΔfG° | -85.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -303.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.402 | Crippen Calculated Property | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2758.46 | kPa | Joback Calculated Property |
| Ip | [1306.00; 1306.00] |
|
|
| Ip | 1306.00 | NIST | |
| Ip | 1306.00 | NIST | |
| Tboil | 423.82 | K | Relay (1.0) Calculated Property |
| Tc | 613.69 | K | Relay (1.0) Calculated Property |
| Tfus | 218.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.471 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.79; 423.37] | 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 | 5.33400e+00 | |||
| Coefficient B | 7.44240e-01 | |||
| Coefficient C | -4.07600e-04 | |||
| Coefficient D | 8.14000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 258.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 291.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 321.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 347.59 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 370.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 390.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 408.27 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0077983; 0.0003175] | Pa×s | [206.92; 423.85] |
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 | -1.11083e+01 | |||
| Coefficient B | 1.29417e+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. | 206.92 | |||
| Temperature range, max. | 423.85 | |||
| η | 0.0077983 | Pa×s | 206.92 | Calculated Property |
| η | 0.0040607 | Pa×s | 231.02 | Calculated Property |
| η | 0.0023919 | Pa×s | 255.13 | Calculated Property |
| η | 0.0015438 | Pa×s | 279.23 | Calculated Property |
| η | 0.0010682 | Pa×s | 303.34 | Calculated Property |
| η | 0.0007803 | Pa×s | 327.44 | Calculated Property |
| η | 0.0005950 | Pa×s | 351.54 | Calculated Property |
| η | 0.0004698 | Pa×s | 375.65 | Calculated Property |
| η | 0.0003817 | Pa×s | 399.75 | Calculated Property |
| η | 0.0003175 | Pa×s | 423.85 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [330.92; 467.35] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.51993e+01 | |||
| Coefficient B | -4.00408e+03 | |||
| Coefficient C | -6.24000e+01 | |||
| Temperature range, min. | 330.92 | |||
| Temperature range, max. | 467.35 | |||
| Pvap | 1.33 | kPa | 330.92 | Calculated Property |
| Pvap | 2.96 | kPa | 346.08 | Calculated Property |
| Pvap | 6.05 | kPa | 361.24 | Calculated Property |
| Pvap | 11.56 | kPa | 376.40 | Calculated Property |
| Pvap | 20.79 | kPa | 391.56 | Calculated Property |
| Pvap | 35.52 | kPa | 406.71 | Calculated Property |
| Pvap | 58.00 | kPa | 421.87 | Calculated Property |
| Pvap | 91.03 | kPa | 437.03 | Calculated Property |
| Pvap | 137.95 | kPa | 452.19 | Calculated Property |
| Pvap | 202.64 | kPa | 467.35 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptanal, 2-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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