- InChI
- InChI=1S/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2
- InChI Key
- GBUMEGLMTNAXOM-UHFFFAOYSA-N
- Formula
- C16H16O
- SMILES
- O=C(CCCc1ccccc1)c1ccccc1
- Molecular Weight1
- 224.30
- CAS
- 5407-91-0
- Other Names
-
- 1,4-Diphenyl-1-butanone
- 4-Phenylbutyrophenone
- 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).
- Inp : Non-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 | 0.5914 | Relay (1.0) Calculated Property | |
| ΔfG° | 179.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -7.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.892 | Crippen Calculated Property | |
| McVol | 190.350 | ml/mol | McGowan Calculated Property |
| Pc | 2429.05 | kPa | Joback Calculated Property |
| Inp | 1851.20 | NIST | |
| Tboil | 611.39 | K | Relay (1.0) Calculated Property |
| Tc | 864.26 | K | Relay (1.0) Calculated Property |
| Tfus | 328.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.705 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [231.31; 596.75] | 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 | -7.21070e+01 | |||
| Coefficient B | 1.33800e+00 | |||
| Coefficient C | -8.90300e-04 | |||
| Coefficient D | 2.21160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 231.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 299.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 359.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 411.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 455.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 494.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 526.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 554.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 577.31 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 596.75 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043352; 0.0001867] | Pa×s | [328.15; 636.57] |
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 | -1.19320e+01 | |||
| Coefficient B | 2.13003e+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. | 328.15 | |||
| Temperature range, max. | 636.57 | |||
| η | 0.0043352 | Pa×s | 328.15 | Calculated Property |
| η | 0.0023467 | Pa×s | 362.42 | Calculated Property |
| η | 0.0014124 | Pa×s | 396.69 | Calculated Property |
| η | 0.0009216 | Pa×s | 430.96 | Calculated Property |
| η | 0.0006404 | Pa×s | 465.22 | Calculated Property |
| η | 0.0004677 | Pa×s | 499.49 | Calculated Property |
| η | 0.0003557 | Pa×s | 533.76 | Calculated Property |
| η | 0.0002796 | Pa×s | 568.03 | Calculated Property |
| η | 0.0002259 | Pa×s | 602.30 | Calculated Property |
| η | 0.0001867 | Pa×s | 636.57 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanone, 1,4-diphenyl-.
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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