- InChI
- InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h4H,5-6H2,1-3H3/b7-4+
- InChI Key
- UBAUYTYZPNZXIM-QPJJXVBHSA-N
- Formula
- C8H14O
- SMILES
- CC=C(C)CCC(C)=O
- Molecular Weight1
- 126.20
- CAS
- 10339-67-0
- 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).
- 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 | 0.3903 | Relay (1.0) Calculated Property | |
| ΔfG° | -40.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -248.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 120.850 | ml/mol | McGowan Calculated Property |
| Pc | 2871.95 | kPa | Joback Calculated Property |
| Inp | 1012.00 | NIST | |
| Tboil | 450.53 | K | Relay (1.0) Calculated Property |
| Tc | 627.96 | K | Relay (1.0) Calculated Property |
| Tfus | 219.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.436 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [162.27; 390.22] | 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 | -1.08980e+01 | |||
| Coefficient B | 7.55760e-01 | |||
| Coefficient C | -4.78800e-04 | |||
| Coefficient D | 1.24160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 162.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 202.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 237.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 268.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 295.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 319.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 340.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 359.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 375.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 390.22 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [329.66; 497.19] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.32660e+01 | |||
| Coefficient B | -3.44271e+03 | |||
| Coefficient C | -6.43930e+01 | |||
| Temperature range, min. | 329.66 | |||
| Temperature range, max. | 497.19 | |||
| Pvap | 1.33 | kPa | 329.66 | Calculated Property |
| Pvap | 3.12 | kPa | 348.27 | Calculated Property |
| Pvap | 6.59 | kPa | 366.89 | Calculated Property |
| Pvap | 12.74 | kPa | 385.50 | Calculated Property |
| Pvap | 22.92 | kPa | 404.12 | Calculated Property |
| Pvap | 38.81 | kPa | 422.73 | Calculated Property |
| Pvap | 62.37 | kPa | 441.35 | Calculated Property |
| Pvap | 95.85 | kPa | 459.96 | Calculated Property |
| Pvap | 141.74 | kPa | 478.58 | Calculated Property |
| Pvap | 202.65 | kPa | 497.19 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-methyl-5-hepten-2-one.
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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