- InChI
- InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
- InChI Key
- QSJXEFYPDANLFS-UHFFFAOYSA-N
- Formula
- C4H6O2
- SMILES
- CC(=O)C(C)=O
- Molecular Weight1
- 86.09
- CAS
- 625-34-3
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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 | 0.3809 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | [-2107.00; -2065.10] | kJ/mol |
|
| ΔcH°liquid | -2066.10 ± 0.79 | kJ/mol | NIST |
| ΔcH°liquid | -2065.10 | kJ/mol | NIST |
| ΔcH°liquid | -2070.00 ± 0.80 | kJ/mol | NIST |
| ΔcH°liquid | -2107.00 | kJ/mol | NIST |
| ΔfG° | -275.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -326.80 | kJ/mol | NIST |
| ΔfH°liquid | [-366.50; -337.00] | kJ/mol |
|
| ΔfH°liquid | -365.50 | kJ/mol | NIST |
| ΔfH°liquid | -366.50 ± 0.84 | kJ/mol | NIST |
| ΔfH°liquid | -361.00 | kJ/mol | NIST |
| ΔfH°liquid | -337.00 | kJ/mol | NIST |
| ΔfusH° | 9.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [36.00; 38.70] | kJ/mol |
|
| ΔvapH° | 38.70 ± 0.92 | kJ/mol | NIST |
| ΔvapH° | 36.00 | kJ/mol | NIST |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.164 | Crippen Calculated Property | |
| McVol | 70.360 | ml/mol | McGowan Calculated Property |
| Pc | 4590.15 | kPa | Joback Calculated Property |
| Tboil | 364.83 | K | Relay (1.0) Calculated Property |
| Tc | 596.20 | K | Relay (1.0) Calculated Property |
| Tfus | 294.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.282 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [92.19; 203.73] | 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 | 1.39700e+01 | |||
| Coefficient B | 3.27840e-01 | |||
| Coefficient C | -1.56400e-04 | |||
| Coefficient D | 1.83200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 92.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 111.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 128.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 143.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 157.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 169.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 180.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 189.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 197.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 203.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028535; 0.0003227] | Pa×s | [234.70; 414.43] |
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 | -1.08846e+01 | |||
| Coefficient B | 1.17946e+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. | 234.70 | |||
| Temperature range, max. | 414.43 | |||
| η | 0.0028535 | Pa×s | 234.70 | Calculated Property |
| η | 0.0019241 | Pa×s | 254.67 | Calculated Property |
| η | 0.0013740 | Pa×s | 274.64 | Calculated Property |
| η | 0.0010270 | Pa×s | 294.61 | Calculated Property |
| η | 0.0007965 | Pa×s | 314.58 | Calculated Property |
| η | 0.0006368 | Pa×s | 334.55 | Calculated Property |
| η | 0.0005221 | Pa×s | 354.52 | Calculated Property |
| η | 0.0004372 | Pa×s | 374.49 | Calculated Property |
| η | 0.0003728 | Pa×s | 394.46 | Calculated Property |
| η | 0.0003227 | Pa×s | 414.43 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3-Butanedione.
Sources
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