- InChI
- InChI=1S/C6H6O2/c1-3-5(7)6(8)4-2/h3-4H,1-2H2
- InChI Key
- MMPZYDUOPLQDHR-UHFFFAOYSA-N
- Formula
- C6H6O2
- SMILES
- C=CC(=O)C(=O)C=C
- Molecular Weight1
- 110.11
- CAS
- 104910-78-3
- 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).
- 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 | 0.4433 | Relay (1.0) Calculated Property | |
| ΔfG° | -82.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -143.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.10; 9.32] | eV |
|
| IE | 9.10 | eV | NIST |
| IE | 9.32 | eV | NIST |
| log10WS | -0.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.497 | Crippen Calculated Property | |
| McVol | 89.940 | ml/mol | McGowan Calculated Property |
| Pc | 3985.56 | kPa | Joback Calculated Property |
| Tboil | 408.81 | K | Relay (1.0) Calculated Property |
| Tc | 624.64 | K | Relay (1.0) Calculated Property |
| Tfus | 284.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.334 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [115.00; 249.89] | 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 | 6.17000e+00 | |||
| Coefficient B | 4.77800e-01 | |||
| Coefficient C | -3.11000e-04 | |||
| Coefficient D | 7.69200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 115.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 139.69 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 161.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 180.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 196.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 210.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 223.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 233.49 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 242.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 249.89 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0027802; 0.0003411] | Pa×s | [253.72; 445.25] |
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 | -1.07625e+01 | |||
| Coefficient B | 1.23746e+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. | 253.72 | |||
| Temperature range, max. | 445.25 | |||
| η | 0.0027802 | Pa×s | 253.72 | Calculated Property |
| η | 0.0019062 | Pa×s | 275.00 | Calculated Property |
| η | 0.0013797 | Pa×s | 296.28 | Calculated Property |
| η | 0.0010429 | Pa×s | 317.56 | Calculated Property |
| η | 0.0008165 | Pa×s | 338.84 | Calculated Property |
| η | 0.0006580 | Pa×s | 360.13 | Calculated Property |
| η | 0.0005432 | Pa×s | 381.41 | Calculated Property |
| η | 0.0004576 | Pa×s | 402.69 | Calculated Property |
| η | 0.0003922 | Pa×s | 423.97 | Calculated Property |
| η | 0.0003411 | Pa×s | 445.25 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexa-1,5-diene-3,4-dione.
Sources
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