- InChI
- InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2
- InChI Key
- OSWWFLDIIGGSJV-UHFFFAOYSA-N
- Formula
- C16H14O2
- SMILES
- O=C(CCC(=O)c1ccccc1)c1ccccc1
- Molecular Weight1
- 238.28
- CAS
- 495-71-6
- Other Names
-
- 1,2-Dibenzoylethane
- 1,4-Diphenyl-1,4-butanedione
- 2,2''-Biacetophenone
- Biphenacyl
- Dibenzoylethane
- Ethane, 1,2-dibenzoyl-
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- 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 |
|---|---|---|---|
| ΔcH°solid | [-8041.40; -8036.20] | kJ/mol |
|
| ΔcH°solid | -8041.40 ± 1.50 | kJ/mol | NIST |
| ΔcH°solid | -8036.20 | kJ/mol | NIST |
| ΔfG° | 50.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -125.67 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | [-261.00; -255.60] | kJ/mol |
|
| ΔfH°solid | -255.60 ± 1.50 | kJ/mol | NIST |
| ΔfH°solid | -261.00 | kJ/mol | NIST |
| ΔfusH° | 28.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.25 | kJ/mol | Joback Calculated Property |
| IE | 9.20 ± 0.05 | eV | NIST |
| log10WS | -4.44 | Crippen Calculated Property | |
| logPoct/wat | 3.532 | Crippen Calculated Property | |
| McVol | 191.920 | ml/mol | McGowan Calculated Property |
| Pc | 2587.22 | kPa | Joback Calculated Property |
| S°solid,1 bar | 324.79 | J/mol×K | NIST |
| Tboil | 726.58 | K | Joback Calculated Property |
| Tc | 968.53 | K | Joback Calculated Property |
| Tfus | 418.60 ± 0.20 | K | NIST |
| Vc | 0.728 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [508.30; 579.14] | J/mol×K | [726.58; 968.53] |
|
| Cp,gas | 508.30 | J/mol×K | 726.58 | Joback Calculated Property |
| Cp,gas | 522.95 | J/mol×K | 766.90 | Joback Calculated Property |
| Cp,gas | 536.35 | J/mol×K | 807.23 | Joback Calculated Property |
| Cp,gas | 548.58 | J/mol×K | 847.55 | Joback Calculated Property |
| Cp,gas | 559.74 | J/mol×K | 887.88 | Joback Calculated Property |
| Cp,gas | 569.89 | J/mol×K | 928.20 | Joback Calculated Property |
| Cp,gas | 579.14 | J/mol×K | 968.53 | Joback Calculated Property |
| Cp,solid | [291.20; 302.10] | J/mol×K | [296.00; 303.00] |
|
| Cp,solid | 291.20 | J/mol×K | 296.00 | NIST |
| Cp,solid | 302.10 | J/mol×K | 303.00 | NIST |
| η | [0.0001581; 0.0016581] | Pa×s | [422.78; 726.58] |
|
| η | 0.0016581 | Pa×s | 422.78 | Joback Calculated Property |
| η | 0.0009090 | Pa×s | 473.41 | Joback Calculated Property |
| η | 0.0005597 | Pa×s | 524.05 | Joback Calculated Property |
| η | 0.0003753 | Pa×s | 574.68 | Joback Calculated Property |
| η | 0.0002685 | Pa×s | 625.31 | Joback Calculated Property |
| η | 0.0002020 | Pa×s | 675.95 | Joback Calculated Property |
| η | 0.0001581 | Pa×s | 726.58 | Joback Calculated Property |
| ΔfusH | [0.22; 38.99] | kJ/mol | [187.00; 418.60] |
|
| ΔfusH | 0.22 | kJ/mol | 187.00 | NIST |
| ΔfusH | 38.98 | kJ/mol | 418.60 | NIST |
| ΔfusH | 38.99 | kJ/mol | 418.60 | NIST |
| ΔfusH | 38.99 | kJ/mol | 418.60 | NIST |
| ΔfusS | [1.17; 93.30] | J/mol×K | [187.00; 418.60] |
|
| ΔfusS | 1.17 | J/mol×K | 187.00 | NIST |
| ΔfusS | 93.10 | J/mol×K | 418.60 | NIST |
| ΔfusS | 93.30 | J/mol×K | 418.60 | NIST |
Similar Compounds
Find more compounds similar to 1,4-Butanedione, 1,4-diphenyl-.
Sources
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