- InChI
- InChI=1S/C6H10O/c1-6(2)4-3-5-7/h3-6H,1-2H3/b4-3+
- InChI Key
- RIWPMNBTULNXOH-ONEGZZNKSA-N
- Formula
- C6H10O
- SMILES
- CC(C)C=CC=O
- Molecular Weight1
- 98.14
- CAS
- 5362-56-1
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- 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 | 0.3332 | Relay (1.0) Calculated Property | |
| ΔfG° | -22.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -166.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.397 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Pc | 3628.97 | kPa | Joback Calculated Property |
| Ip | [1095.00; 1095.00] |
|
|
| Ip | 1095.00 | NIST | |
| Ip | 1095.00 | NIST | |
| Tboil | 388.15 | K | Relay (1.0) Calculated Property |
| Tc | 581.81 | K | Relay (1.0) Calculated Property |
| Tfus | 198.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.338 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [123.36; 289.61] | 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 | -7.03000e+00 | |||
| Coefficient B | 5.74240e-01 | |||
| Coefficient C | -3.82600e-04 | |||
| Coefficient D | 1.05000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 123.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 152.89 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 178.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 201.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 221.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 238.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 254.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 267.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 279.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 289.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065488; 0.0002304] | Pa×s | [179.30; 402.61] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.10636e+01 | |||
| Coefficient B | 1.08209e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 179.30 | |||
| Temperature range, max. | 402.61 | |||
| η | 0.0065488 | Pa×s | 179.30 | Calculated Property |
| η | 0.0031444 | Pa×s | 204.11 | Calculated Property |
| η | 0.0017701 | Pa×s | 228.93 | Calculated Property |
| η | 0.0011149 | Pa×s | 253.74 | Calculated Property |
| η | 0.0007625 | Pa×s | 278.55 | Calculated Property |
| η | 0.0005550 | Pa×s | 303.36 | Calculated Property |
| η | 0.0004238 | Pa×s | 328.18 | Calculated Property |
| η | 0.0003361 | Pa×s | 352.99 | Calculated Property |
| η | 0.0002748 | Pa×s | 377.80 | Calculated Property |
| η | 0.0002304 | Pa×s | 402.61 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [297.92; 433.92] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43708e+01 | |||
| Coefficient B | -3.45391e+03 | |||
| Coefficient C | -5.26700e+01 | |||
| Temperature range, min. | 297.92 | |||
| Temperature range, max. | 433.92 | |||
| Pvap | 1.33 | kPa | 297.92 | Calculated Property |
| Pvap | 3.02 | kPa | 313.03 | Calculated Property |
| Pvap | 6.25 | kPa | 328.14 | Calculated Property |
| Pvap | 12.00 | kPa | 343.25 | Calculated Property |
| Pvap | 21.59 | kPa | 358.36 | Calculated Property |
| Pvap | 36.76 | kPa | 373.48 | Calculated Property |
| Pvap | 59.67 | kPa | 388.59 | Calculated Property |
| Pvap | 92.89 | kPa | 403.70 | Calculated Property |
| Pvap | 139.42 | kPa | 418.81 | Calculated Property |
| Pvap | 202.63 | kPa | 433.92 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Methyl-2-pentenal.
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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