- InChI
- InChI=1S/C6H12O/c1-3-6(2)4-7-5-6/h3-5H2,1-2H3
- InChI Key
- LXGCIBZDAQMLHO-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- CCC1(C)COC1
- Molecular Weight1
- 100.16
- CAS
- 35737-67-8
- ω : Acentric Factor.
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.3004 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -198.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.433 | Crippen Calculated Property | |
| McVol | 90.410 | ml/mol | McGowan Calculated Property |
| Pc | 3891.64 | kPa | Joback Calculated Property |
| Inp | [774.00; 774.00] |
|
|
| Inp | 774.00 | NIST | |
| Inp | 774.00 | NIST | |
| Tboil | 375.45 | K | Relay (1.0) Calculated Property |
| Tc | 572.01 | K | Relay (1.0) Calculated Property |
| Tfus | 158.54 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [117.86; 337.24] | 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 | -9.05990e+01 | |||
| Coefficient B | 1.00404e+00 | |||
| Coefficient C | -9.95100e-04 | |||
| Coefficient D | 4.18900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 117.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 158.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 219.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 243.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 281.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 316.87 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 337.24 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Oxetane, 3-ethyl-3-methyl.
Sources
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