- InChI
- InChI=1S/C6H12O/c1-3-4-5-6(2)7/h4-7H,3H2,1-2H3/b5-4-
- InChI Key
- SMOVOSVEEFIBSP-PLNGDYQASA-N
- Formula
- C6H12O
- SMILES
- CCC=CC(C)O
- Molecular Weight1
- 100.16
- 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).
- Inp : Non-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 | 0.5040 | Relay (1.0) Calculated Property | |
| ΔfG° | -59.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -258.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.33 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.333 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3708.97 | kPa | Joback Calculated Property |
| Inp | [851.00; 853.00] |
|
|
| Inp | 853.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 853.00 | NIST | |
| Tboil | 400.63 | K | Relay (1.0) Calculated Property |
| Tc | 570.78 | K | Relay (1.0) Calculated Property |
| Tfus | 212.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.361 | 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 | [130.95; 317.50] | 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 | -1.31390e+01 | |||
| Coefficient B | 6.33740e-01 | |||
| Coefficient C | -4.20000e-04 | |||
| Coefficient D | 1.16900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 163.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 217.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 240.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 276.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 291.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 305.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 317.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.2423961; 0.0002185] | Pa×s | [198.12; 423.71] |
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 | -1.45862e+01 | |||
| Coefficient B | 2.60905e+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. | 198.12 | |||
| Temperature range, max. | 423.71 | |||
| η | 0.2423961 | Pa×s | 198.12 | Calculated Property |
| η | 0.0552337 | Pa×s | 223.19 | Calculated Property |
| η | 0.0169665 | Pa×s | 248.25 | Calculated Property |
| η | 0.0064715 | Pa×s | 273.32 | Calculated Property |
| η | 0.0029023 | Pa×s | 298.38 | Calculated Property |
| η | 0.0014739 | Pa×s | 323.45 | Calculated Property |
| η | 0.0008251 | Pa×s | 348.51 | Calculated Property |
| η | 0.0004993 | Pa×s | 373.58 | Calculated Property |
| η | 0.0003218 | Pa×s | 398.65 | Calculated Property |
| η | 0.0002185 | Pa×s | 423.71 | Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-3-Hexen-2-ol.
Sources
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