- InChI
- InChI=1S/C6H10O/c1-3-6(2)4-5-7/h3,5-6H,1,4H2,2H3
- InChI Key
- MWSZRPZREJBOIP-UHFFFAOYSA-N
- Formula
- C6H10O
- SMILES
- C=CC(C)CC=O
- Molecular Weight1
- 98.14
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 | 0.3172 | Relay (1.0) Calculated Property | |
| ΔfusH° | 8.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.397 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Pc | 3585.64 | kPa | Joback Calculated Property |
| Ip | [1148.00; 1148.00] |
|
|
| Ip | 1148.00 | NIST | |
| Ip | 1148.00 | NIST | |
| Tboil | 375.19 | K | Relay (1.0) Calculated Property |
| Tc | 563.71 | K | Relay (1.0) Calculated Property |
| Tfus | 188.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.329 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [127.55; 291.68] | 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 | 4.16100e+00 | |||
| Coefficient B | 5.34220e-01 | |||
| Coefficient C | -3.21700e-04 | |||
| Coefficient D | 7.50000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 127.55 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 156.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 181.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 204.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 224.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 241.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 256.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 270.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 281.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 291.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058466; 0.0002758] | Pa×s | [182.62; 393.49] |
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 | -1.08406e+01 | |||
| Coefficient B | 1.04069e+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. | 182.62 | |||
| Temperature range, max. | 393.49 | |||
| η | 0.0058466 | Pa×s | 182.62 | Calculated Property |
| η | 0.0030583 | Pa×s | 206.05 | Calculated Property |
| η | 0.0018261 | Pa×s | 229.48 | Calculated Property |
| η | 0.0011997 | Pa×s | 252.91 | Calculated Property |
| η | 0.0008463 | Pa×s | 276.34 | Calculated Property |
| η | 0.0006305 | Pa×s | 299.77 | Calculated Property |
| η | 0.0004902 | Pa×s | 323.20 | Calculated Property |
| η | 0.0003944 | Pa×s | 346.63 | Calculated Property |
| η | 0.0003261 | Pa×s | 370.06 | Calculated Property |
| η | 0.0002758 | Pa×s | 393.49 | Calculated Property |
Similar Compounds
Find more compounds similar to (3-methyl-4-pentenal).
Sources
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