- InChI
- InChI=1S/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3
- InChI Key
- CVZGUJMLZZTPKH-UHFFFAOYSA-N
- Formula
- C8H14O2
- SMILES
- CCC(=O)CCC(=O)CC
- Molecular Weight1
- 142.20
- CAS
- 2955-65-9
- 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).
- 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 | 0.4969 | Relay (1.0) Calculated Property | |
| ΔfG° | -241.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -463.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.00 | 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 |
| Ip | [1638.00; 1638.00] |
|
|
| Ip | 1638.00 | NIST | |
| Ip | 1638.00 | NIST | |
| Tboil | 484.40 ± 2.00 | K | NIST |
| Tc | 651.02 | K | Relay (1.0) Calculated Property |
| Tfus | 330.55 | K | Relay (1.0) Calculated Property |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [177.04; 410.09] | 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 | 1.03340e+01 | |||
| Coefficient B | 7.07840e-01 | |||
| Coefficient C | -3.74000e-04 | |||
| Coefficient D | 6.59200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 177.04 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 216.86 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 252.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 284.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 313.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 338.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 360.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 379.75 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 396.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 410.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0036359; 0.0003740] | Pa×s | [279.78; 473.35] |
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 | -1.11788e+01 | |||
| Coefficient B | 1.55610e+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. | 279.78 | |||
| Temperature range, max. | 473.35 | |||
| η | 0.0036359 | Pa×s | 279.78 | Calculated Property |
| η | 0.0024444 | Pa×s | 301.29 | Calculated Property |
| η | 0.0017327 | Pa×s | 322.80 | Calculated Property |
| η | 0.0012821 | Pa×s | 344.30 | Calculated Property |
| η | 0.0009829 | Pa×s | 365.81 | Calculated Property |
| η | 0.0007761 | Pa×s | 387.32 | Calculated Property |
| η | 0.0006283 | Pa×s | 408.83 | Calculated Property |
| η | 0.0005194 | Pa×s | 430.34 | Calculated Property |
| η | 0.0004373 | Pa×s | 451.85 | Calculated Property |
| η | 0.0003740 | Pa×s | 473.35 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [340.66; 493.45] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42922e+01 | |||
| Coefficient B | -3.82516e+03 | |||
| Coefficient C | -6.75200e+01 | |||
| Temperature range, min. | 340.66 | |||
| Temperature range, max. | 493.45 | |||
| Pvap | 1.33 | kPa | 340.66 | Calculated Property |
| Pvap | 3.03 | kPa | 357.64 | Calculated Property |
| Pvap | 6.27 | kPa | 374.61 | Calculated Property |
| Pvap | 12.05 | kPa | 391.59 | Calculated Property |
| Pvap | 21.68 | kPa | 408.57 | Calculated Property |
| Pvap | 36.90 | kPa | 425.54 | Calculated Property |
| Pvap | 59.85 | kPa | 442.52 | Calculated Property |
| Pvap | 93.09 | kPa | 459.50 | Calculated Property |
| Pvap | 139.59 | kPa | 476.47 | Calculated Property |
| Pvap | 202.66 | kPa | 493.45 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,6-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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