- InChI
- InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h1,4-6H2,2-3H3
- InChI Key
- FMCHGBFGIKQNCT-UHFFFAOYSA-N
- Formula
- C8H14O
- SMILES
- C=C(C)CCCC(C)=O
- Molecular Weight1
- 126.20
- CAS
- 10408-15-8
- Other Names
-
- 6-Hepten-2-one, 6-methyl-
- 6-Methyl-6-hepten-2-one
- 6-Methylhept-6-en-2-one
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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.
- 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 | 0.4292 | Relay (1.0) Calculated Property | |
| ΔfG° | -33.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -254.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 120.850 | ml/mol | McGowan Calculated Property |
| Pc | 2841.41 | kPa | Joback Calculated Property |
| Inp | [966.00; 1013.00] |
|
|
| Inp | 1013.00 | NIST | |
| Inp | 966.00 | NIST | |
| Inp | 1013.00 | NIST | |
| I | [1300.00; 1300.00] |
|
|
| I | 1300.00 | NIST | |
| I | 1300.00 | NIST | |
| Tboil | 443.88 | K | Relay (1.0) Calculated Property |
| Tc | 631.79 | K | Relay (1.0) Calculated Property |
| Tfus | 241.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.46; 392.29] | 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 | 2.93000e-01 | |||
| Coefficient B | 7.15740e-01 | |||
| Coefficient C | -4.17900e-04 | |||
| Coefficient D | 9.41600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 166.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 240.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 271.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 298.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 322.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 362.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 378.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 392.29 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hepten-6-one, 2-methyl-.
Sources
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