- InChI
- InChI=1S/C6H12O2/c1-4-7-6(3)8-5-2/h3-5H2,1-2H3
- InChI Key
- VTGIVYVOVVQLRL-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- C=C(OCC)OCC
- Molecular Weight1
- 116.16
- 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).
- 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).
- 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 | 0.4281 | Relay (1.0) Calculated Property | |
| ΔfG° | -131.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -417.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.531 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3152.62 | kPa | Joback Calculated Property |
| Tboil | 382.77 | K | Relay (1.0) Calculated Property |
| Tc | 553.47 | K | Relay (1.0) Calculated Property |
| Tfus | 202.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.401 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.92; 337.09] | 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 | 4.57520e+01 | |||
| Coefficient B | 4.27340e-01 | |||
| Coefficient C | -1.05800e-04 | |||
| Coefficient D | -3.02000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 256.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 277.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 295.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 325.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 337.09 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
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