- InChI
- InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3
- InChI Key
- VAIFYHGFLAPCON-UHFFFAOYSA-N
- Formula
- C7H12O2
- SMILES
- CC(=O)CCCC(C)=O
- Molecular Weight1
- 128.17
- CAS
- 13505-34-5
- Other Names
-
- 2,6-Heptadione
- heptane-2,6-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).
- 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 | 0.5046 | Relay (1.0) Calculated Property | |
| ΔfG° | -249.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -440.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.335 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3213.68 | kPa | Joback Calculated Property |
| Tboil | 473.66 | K | Relay (1.0) Calculated Property |
| Tc | 642.37 | K | Relay (1.0) Calculated Property |
| Tfus | 304.95 ± 0.50 | K | NIST |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.34; 290.73] | J/mol×K | [467.30; 655.05] | 
|
| Cp,gas | 233.34 | J/mol×K | 467.30 | Joback Calculated Property |
| Cp,gas | 244.05 | J/mol×K | 498.59 | Joback Calculated Property |
| Cp,gas | 254.28 | J/mol×K | 529.88 | Joback Calculated Property |
| Cp,gas | 264.05 | J/mol×K | 561.18 | Joback Calculated Property |
| Cp,gas | 273.38 | J/mol×K | 592.47 | Joback Calculated Property |
| Cp,gas | 282.27 | J/mol×K | 623.76 | Joback Calculated Property |
| Cp,gas | 290.73 | J/mol×K | 655.05 | Joback Calculated Property |
| η | [0.0003508; 0.0035564] | Pa×s | [268.51; 467.30] |
|
| η | 0.0035564 | Pa×s | 268.51 | Joback Calculated Property |
| η | 0.0019557 | Pa×s | 301.64 | Joback Calculated Property |
| η | 0.0012106 | Pa×s | 334.77 | Joback Calculated Property |
| η | 0.0008169 | Pa×s | 367.90 | Joback Calculated Property |
| η | 0.0005883 | Pa×s | 401.04 | Joback Calculated Property |
| η | 0.0004455 | Pa×s | 434.17 | Joback Calculated Property |
| η | 0.0003508 | Pa×s | 467.30 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.61] | kPa | [373.12; 454.57] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.34643e+01 | |||
| Coefficient B | -6.82132e+03 | |||
| Coefficient C | -7.88020e+01 | |||
| Temperature range, min. | 373.12 | |||
| Temperature range, max. | 454.57 | |||
| Pvap | 1.33 | kPa | 373.12 | Calculated Property |
| Pvap | 2.66 | kPa | 382.17 | Calculated Property |
| Pvap | 5.11 | kPa | 391.22 | Calculated Property |
| Pvap | 9.44 | kPa | 400.27 | Calculated Property |
| Pvap | 16.88 | kPa | 409.32 | Calculated Property |
| Pvap | 29.25 | kPa | 418.37 | Calculated Property |
| Pvap | 49.28 | kPa | 427.42 | Calculated Property |
| Pvap | 80.85 | kPa | 436.47 | Calculated Property |
| Pvap | 129.45 | kPa | 445.52 | Calculated Property |
| Pvap | 202.61 | kPa | 454.57 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Heptanedione.
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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