- InChI
- InChI=1S/C8H14O2/c1-3-5-7(9)8(10)6-4-2/h3-6H2,1-2H3
- InChI Key
- XYZAPOXYXNIBEU-UHFFFAOYSA-N
- Formula
- C8H14O2
- SMILES
- CCCC(=O)C(=O)CCC
- Molecular Weight1
- 142.20
- CAS
- 5455-24-3
- Other Names
-
- 4,5-Octadione
- Bibutyryl
- n-Octane-4,5-dione
- octane-4,5-dione
- 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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5329 | Relay (1.0) Calculated Property | |
| ΔfG° | -241.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -421.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.725 | Crippen Calculated Property | |
| McVol | 126.720 | ml/mol | McGowan Calculated Property |
| Pc | 2890.51 | kPa | Joback Calculated Property |
| Tboil | 441.20 | K | NIST |
| Tc | 637.78 | K | Relay (1.0) Calculated Property |
| Tfus | 283.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.489 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [275.20; 338.27] | J/mol×K | [490.18; 675.94] | 
|
| Cp,gas | 275.20 | J/mol×K | 490.18 | Joback Calculated Property |
| Cp,gas | 286.97 | J/mol×K | 521.14 | Joback Calculated Property |
| Cp,gas | 298.23 | J/mol×K | 552.10 | Joback Calculated Property |
| Cp,gas | 308.97 | J/mol×K | 583.06 | Joback Calculated Property |
| Cp,gas | 319.22 | J/mol×K | 614.02 | Joback Calculated Property |
| Cp,gas | 328.98 | J/mol×K | 644.98 | Joback Calculated Property |
| Cp,gas | 338.27 | J/mol×K | 675.94 | Joback Calculated Property |
| η | [0.0003340; 0.0036359] | Pa×s | [279.78; 490.18] |
|
| η | 0.0036359 | Pa×s | 279.78 | Joback Calculated Property |
| η | 0.0019569 | Pa×s | 314.85 | Joback Calculated Property |
| η | 0.0011925 | Pa×s | 349.91 | Joback Calculated Property |
| η | 0.0007953 | Pa×s | 384.98 | Joback Calculated Property |
| η | 0.0005675 | Pa×s | 420.05 | Joback Calculated Property |
| η | 0.0004266 | Pa×s | 455.11 | Joback Calculated Property |
| η | 0.0003340 | Pa×s | 490.18 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 333.20 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [329.92; 468.27] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49754e+01 | |||
| Coefficient B | -3.90888e+03 | |||
| Coefficient C | -6.37900e+01 | |||
| Temperature range, min. | 329.92 | |||
| Temperature range, max. | 468.27 | |||
| Pvap | 1.33 | kPa | 329.92 | Calculated Property |
| Pvap | 2.97 | kPa | 345.29 | Calculated Property |
| Pvap | 6.10 | kPa | 360.66 | Calculated Property |
| Pvap | 11.67 | kPa | 376.04 | Calculated Property |
| Pvap | 20.99 | kPa | 391.41 | Calculated Property |
| Pvap | 35.84 | kPa | 406.78 | Calculated Property |
| Pvap | 58.43 | kPa | 422.15 | Calculated Property |
| Pvap | 91.51 | kPa | 437.53 | Calculated Property |
| Pvap | 138.34 | kPa | 452.90 | Calculated Property |
| Pvap | 202.65 | kPa | 468.27 | Calculated Property |
Similar Compounds
Find more compounds similar to 4,5-Octanedione.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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