- InChI
- InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
- InChI Key
- KVFQMAZOBTXCAZ-UHFFFAOYSA-N
- Formula
- C6H10O2
- SMILES
- CCC(=O)C(=O)CC
- Molecular Weight1
- 114.14
- CAS
- 4437-51-8
- Other Names
-
- 3,4-Hexandione
- Bipropionyl
- hexane-3,4-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).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- 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 | 0.4526 | Relay (1.0) Calculated Property | |
| ΔfG° | -258.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -378.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.945 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 3594.25 | kPa | Joback Calculated Property |
| Inp | [773.00; 816.00] |
|
|
| Inp | 804.00 | NIST | |
| Inp | 773.40 | NIST | |
| Inp | 816.00 | NIST | |
| Inp | 800.00 | NIST | |
| Inp | 800.00 | NIST | |
| Inp | 804.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 801.00 | NIST | |
| Inp | 800.00 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 801.00 | NIST | |
| Ip | [1123.00; 1183.00] |
|
|
| Ip | 1135.00 | NIST | |
| Ip | 1151.00 | NIST | |
| Ip | 1157.00 | NIST | |
| Ip | 1164.00 | NIST | |
| Ip | 1164.00 | NIST | |
| Ip | 1143.00 | NIST | |
| Ip | 1143.00 | NIST | |
| Ip | 1143.00 | NIST | |
| Ip | Outlier 1183.00 | NIST | |
| Ip | 1140.00 | NIST | |
| Ip | 1123.00 | NIST | |
| Ip | 1135.00 | NIST | |
| Ip | 1151.00 | NIST | |
| Tboil | [397.20; 403.20] | K |
|
| Tboil | 397.20 | K | NIST |
| Tboil | 403.20 | K | NIST |
| Tc | 615.00 | K | Relay (1.0) Calculated Property |
| Tfus | 263.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.388 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.61; 306.91] | 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 | 1.21520e+01 | |||
| Coefficient B | 5.17840e-01 | |||
| Coefficient C | -2.65200e-04 | |||
| Coefficient D | 4.21200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.56 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 235.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 254.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 270.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 284.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 306.91 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030190; 0.0003632] | Pa×s | [263.15; 444.07] |
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 | -1.10005e+01 | |||
| Coefficient B | 1.36778e+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. | 263.15 | |||
| Temperature range, max. | 444.07 | |||
| η | 0.0030190 | Pa×s | 263.15 | Calculated Property |
| η | 0.0020877 | Pa×s | 283.25 | Calculated Property |
| η | 0.0015160 | Pa×s | 303.35 | Calculated Property |
| η | 0.0011455 | Pa×s | 323.46 | Calculated Property |
| η | 0.0008944 | Pa×s | 343.56 | Calculated Property |
| η | 0.0007177 | Pa×s | 363.66 | Calculated Property |
| η | 0.0005894 | Pa×s | 383.76 | Calculated Property |
| η | 0.0004936 | Pa×s | 403.87 | Calculated Property |
| η | 0.0004204 | Pa×s | 423.97 | Calculated Property |
| η | 0.0003632 | Pa×s | 444.07 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [299.52; 420.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55380e+01 | |||
| Coefficient B | -3.75609e+03 | |||
| Coefficient C | -5.32260e+01 | |||
| Temperature range, min. | 299.52 | |||
| Temperature range, max. | 420.51 | |||
| Pvap | 1.33 | kPa | 299.52 | Calculated Property |
| Pvap | 2.94 | kPa | 312.96 | Calculated Property |
| Pvap | 5.98 | kPa | 326.41 | Calculated Property |
| Pvap | 11.40 | kPa | 339.85 | Calculated Property |
| Pvap | 20.50 | kPa | 353.29 | Calculated Property |
| Pvap | 35.07 | kPa | 366.74 | Calculated Property |
| Pvap | 57.39 | kPa | 380.18 | Calculated Property |
| Pvap | 90.34 | kPa | 393.62 | Calculated Property |
| Pvap | 137.39 | kPa | 407.07 | Calculated Property |
| Pvap | 202.62 | kPa | 420.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Hexanedione.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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