- InChI
- InChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
- InChI Key
- VRBLNWVVFVBNRK-UHFFFAOYSA-N
- Formula
- C18H18O2
- SMILES
- O=C(CCCCC(=O)c1ccccc1)c1ccccc1
- Molecular Weight1
- 266.34
- Other Names
-
- 1,4-Dibenzoyl-butane
- 1,4-Dibenzoylbutane
- 1,6-Diphenyl-1,6-hexanedione
- Butane, 1,4-dibenzoyl-
- 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).
- 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 | 0.7160 | Relay (1.0) Calculated Property | |
| ΔfG° | 67.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -182.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.313 | Crippen Calculated Property | |
| McVol | 220.100 | ml/mol | McGowan Calculated Property |
| Pc | 2147.32 | kPa | Joback Calculated Property |
| Tboil | 636.38 | K | Relay (1.0) Calculated Property |
| Tc | 900.78 | K | Relay (1.0) Calculated Property |
| Tfus | [380.15; 383.00] | K |
|
| Tfus | 380.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 383.00 ± 3.00 | K | NIST |
| Vc | 0.812 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [274.67; 688.95] | 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 | -6.65660e+01 | |||
| Coefficient B | 1.50000e+00 | |||
| Coefficient C | -9.80400e-04 | |||
| Coefficient D | 2.35920e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 274.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 351.84 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 419.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 478.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 529.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 572.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 609.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 640.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 667.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 688.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0037414; 0.0001724] | Pa×s | [381.57; 703.89] |
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 | -1.23092e+01 | |||
| Coefficient B | 2.56454e+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. | 381.57 | |||
| Temperature range, max. | 703.89 | |||
| η | 0.0037414 | Pa×s | 381.57 | Calculated Property |
| η | 0.0021018 | Pa×s | 417.39 | Calculated Property |
| η | 0.0012934 | Pa×s | 453.20 | Calculated Property |
| η | 0.0008546 | Pa×s | 489.01 | Calculated Property |
| η | 0.0005975 | Pa×s | 524.82 | Calculated Property |
| η | 0.0004373 | Pa×s | 560.64 | Calculated Property |
| η | 0.0003323 | Pa×s | 596.45 | Calculated Property |
| η | 0.0002605 | Pa×s | 632.26 | Calculated Property |
| η | 0.0002096 | Pa×s | 668.07 | Calculated Property |
| η | 0.0001724 | Pa×s | 703.89 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,6-DIPHENYLHEXANE-1,6-DIONE.
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
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