- InChI
- InChI=1S/C8H14O/c1-4-7(3)6-8(9)5-2/h6H,4-5H2,1-3H3/b7-6+
- InChI Key
- XJEHTASYOBAEDB-VOTSOKGWSA-N
- Formula
- C8H14O
- SMILES
- CCC(=O)C=C(C)CC
- Molecular Weight1
- 126.20
- CAS
- 1447-26-3
- Other Names
-
- 5-Methyl-4-hepten-3-one
- 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).
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | -40.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -213.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.19 | kJ/mol | Joback Calculated Property |
| log10WS | -2.30 | Crippen 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 | 1007.00 | NIST | |
| I | 1660.00 | NIST | |
| Tboil | [438.00; 439.70] | K |
|
| Tboil | 439.70 | K | NIST |
| Tboil | 438.00 ± 3.00 | K | NIST |
| Tc | 627.87 | K | Joback Calculated Property |
| Tfus | 210.81 | K | Joback Calculated Property |
| Vc | 0.470 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [239.66; 305.60] | J/mol×K | [440.35; 627.87] |
|
| Cp,gas | 239.66 | J/mol×K | 440.35 | Joback Calculated Property |
| Cp,gas | 252.05 | J/mol×K | 471.60 | Joback Calculated Property |
| Cp,gas | 263.86 | J/mol×K | 502.86 | Joback Calculated Property |
| Cp,gas | 275.09 | J/mol×K | 534.11 | Joback Calculated Property |
| Cp,gas | 285.78 | J/mol×K | 565.36 | Joback Calculated Property |
| Cp,gas | 295.94 | J/mol×K | 596.61 | Joback Calculated Property |
| Cp,gas | 305.60 | J/mol×K | 627.87 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 339.20 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [326.72; 467.45] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47129e+01 | |||
| Coefficient B | -3.79887e+03 | |||
| Coefficient C | -6.33730e+01 | |||
| Temperature range, min. | 326.72 | |||
| Temperature range, max. | 467.45 | |||
| Pvap | 1.33 | kPa | 326.72 | Calculated Property |
| Pvap | 2.99 | kPa | 342.36 | Calculated Property |
| Pvap | 6.16 | kPa | 357.99 | Calculated Property |
| Pvap | 11.81 | kPa | 373.63 | Calculated Property |
| Pvap | 21.25 | kPa | 389.27 | Calculated Property |
| Pvap | 36.23 | kPa | 404.90 | Calculated Property |
| Pvap | 58.96 | kPa | 420.54 | Calculated Property |
| Pvap | 92.10 | kPa | 436.18 | Calculated Property |
| Pvap | 138.81 | kPa | 451.81 | Calculated Property |
| Pvap | 202.67 | kPa | 467.45 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hepten-3-one, 5-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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