- InChI
- InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4+
- InChI Key
- ZAMCMCQRTZKGDX-SNAWJCMRSA-N
- Formula
- C6H10O
- SMILES
- CC=C(C)C(C)=O
- Molecular Weight1
- 98.14
- CAS
- 565-62-8
- Other Names
-
- 3-Methyl-2-penten-4-one
- 3-Methyl-3-pentene-2-one
- 3-methyl-3-penten-2-one
- 3-methylpent-3-en-2-one
- CH3CH=C(CH3)C(=O)CH3
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -187.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | NIST |
| logPoct/wat | 1.542 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Pc | 3568.53 | kPa | Joback Calculated Property |
| Inp | [859.00; 902.00] |
|
|
| Inp | 859.00 | NIST | |
| Inp | 902.00 | NIST | |
| Tboil | 411.20 | K | NIST |
| Tc | 613.95 | K | Relay (1.0) Calculated Property |
| Tfus | 240.90 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 348.20 | K | 11.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [119.84; 287.04] | 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 | -9.08000e+00 | |||
| Coefficient B | 5.65760e-01 | |||
| Coefficient C | -3.70000e-04 | |||
| Coefficient D | 1.00360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 119.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 149.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 175.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 197.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 217.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 235.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 250.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 264.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 276.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 287.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [303.96; 437.59] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46535e+01 | |||
| Coefficient B | -3.56988e+03 | |||
| Coefficient C | -5.54640e+01 | |||
| Temperature range, min. | 303.96 | |||
| Temperature range, max. | 437.59 | |||
| Pvap | 1.33 | kPa | 303.96 | Calculated Property |
| Pvap | 3.00 | kPa | 318.81 | Calculated Property |
| Pvap | 6.18 | kPa | 333.66 | Calculated Property |
| Pvap | 11.84 | kPa | 348.50 | Calculated Property |
| Pvap | 21.30 | kPa | 363.35 | Calculated Property |
| Pvap | 36.31 | kPa | 378.20 | Calculated Property |
| Pvap | 59.07 | kPa | 393.05 | Calculated Property |
| Pvap | 92.22 | kPa | 407.89 | Calculated Property |
| Pvap | 138.89 | kPa | 422.74 | Calculated Property |
| Pvap | 202.62 | kPa | 437.59 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Penten-2-one, 3-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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