- InChI
- InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3
- InChI Key
- VADUDTKCGJKNDY-UHFFFAOYSA-N
- Formula
- C6H10O
- SMILES
- C=C(C)CC(C)=O
- Molecular Weight1
- 98.14
- CAS
- 3744-02-3
- Other Names
-
- 2-Methyl-1-penten-4-one
- 2-Methylene-4-pentanal
- 4-Methyl-4-penten-2-one
- CH3C(O)CH2C(CH3)=CH2
- Isomesityl oxide
- Isopropenyl acetone
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- 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 | 0.3382 | Relay (1.0) Calculated Property | |
| ΔfG° | -49.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -174.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.90 | kJ/mol | NIST |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.542 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Pc | 3526.27 | kPa | Joback Calculated Property |
| Inp | 790.00 | NIST | |
| Ip | 1110.00 | NIST | |
| Tboil | 390.91 | K | Relay (1.0) Calculated Property |
| Tc | 591.55 | K | Relay (1.0) Calculated Property |
| Tfus | [200.55; 200.55] | K |
|
| Tfus | 200.55 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 200.55 ± 0.20 | K | NIST |
| Vc | 0.338 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [36.90; 41.10] | kJ/mol | [352.00; 425.00] |
|
| ΔvapH | 41.10 | kJ/mol | 352.00 | NIST |
| ΔvapH | 36.90 | kJ/mol | 425.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [124.03; 289.11] | 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 | 2.11100e+00 | |||
| Coefficient B | 5.25740e-01 | |||
| Coefficient C | -3.09100e-04 | |||
| Coefficient D | 7.03600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 124.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 152.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 177.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 200.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 220.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 238.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 253.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 267.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 278.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 289.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [293.99; 442.40] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.34033e+01 | |||
| Coefficient B | -3.13505e+03 | |||
| Coefficient C | -5.49620e+01 | |||
| Temperature range, min. | 293.99 | |||
| Temperature range, max. | 442.40 | |||
| Pvap | 1.33 | kPa | 293.99 | Calculated Property |
| Pvap | 3.11 | kPa | 310.48 | Calculated Property |
| Pvap | 6.54 | kPa | 326.97 | Calculated Property |
| Pvap | 12.64 | kPa | 343.46 | Calculated Property |
| Pvap | 22.74 | kPa | 359.95 | Calculated Property |
| Pvap | 38.52 | kPa | 376.44 | Calculated Property |
| Pvap | 62.00 | kPa | 392.93 | Calculated Property |
| Pvap | 95.45 | kPa | 409.42 | Calculated Property |
| Pvap | 141.43 | kPa | 425.91 | Calculated Property |
| Pvap | 202.66 | kPa | 442.40 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-PENTEN-2-ONE, 4-METHYL-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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