- 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° | 57.96 | 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 | 646.39 | K | Relay (1.0) Calculated Property |
| Tfus | 304.95 ± 0.50 | K | NIST |
| Vc | 0.418 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.83; 358.50] | 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 | 1.12430e+01 | |||
| Coefficient B | 6.12840e-01 | |||
| Coefficient C | -3.19600e-04 | |||
| Coefficient D | 5.40200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 221.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 249.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 274.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 296.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 315.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 358.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018555; 0.0003720] | Pa×s | [304.95; 458.73] |
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 | -1.10836e+01 | |||
| Coefficient B | 1.46194e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 304.95 | |||
| Temperature range, max. | 458.73 | |||
| η | 0.0018555 | Pa×s | 304.95 | Calculated Property |
| η | 0.0014388 | Pa×s | 322.04 | Calculated Property |
| η | 0.0011446 | Pa×s | 339.12 | Calculated Property |
| η | 0.0009308 | Pa×s | 356.21 | Calculated Property |
| η | 0.0007714 | Pa×s | 373.30 | Calculated Property |
| η | 0.0006499 | Pa×s | 390.38 | Calculated Property |
| η | 0.0005554 | Pa×s | 407.47 | Calculated Property |
| η | 0.0004807 | Pa×s | 424.56 | Calculated Property |
| η | 0.0004208 | Pa×s | 441.64 | Calculated Property |
| η | 0.0003720 | Pa×s | 458.73 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.61] | kPa | [373.12; 454.57] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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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