- InChI
- InChI=1S/C22H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
- InChI Key
- IIOLAWJMOGLOIB-UHFFFAOYSA-N
- Formula
- C22H36O
- SMILES
- CCCCCCCCCCCCCCCC(=O)c1ccccc1
- Molecular Weight1
- 316.53
- Other Names
-
- 1-Hexadecanone, 1-phenyl-
- Pentadecyl phenyl ketone
- n-Hexadecanophenone
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.9438 | Relay (1.0) Calculated Property | |
| ΔfG° | 117.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -388.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.351 | Crippen Calculated Property | |
| McVol | 298.650 | ml/mol | McGowan Calculated Property |
| Pc | 1160.08 | kPa | Joback Calculated Property |
| Tboil | 630.64 | K | Relay (1.0) Calculated Property |
| Tc | 840.75 | K | Relay (1.0) Calculated Property |
| Tfus | [324.00; 332.20] | K |
|
| Tfus | 332.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 332.20 ± 0.60 | K | NIST |
| Tfus | 324.00 ± 3.00 | K | NIST |
| Vc | 1.146 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 521.20 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [415.85; 1024.82] | 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 | -4.36560e+01 | |||
| Coefficient B | 1.98692e+00 | |||
| Coefficient C | -1.18550e-03 | |||
| Coefficient D | 2.67060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 415.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 522.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 617.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 701.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 776.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 840.92 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 897.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 946.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 988.48 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1024.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0080768; 0.0001243] | Pa×s | [329.45; 681.66] |
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 | -1.28976e+01 | |||
| Coefficient B | 2.66157e+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. | 329.45 | |||
| Temperature range, max. | 681.66 | |||
| η | 0.0080768 | Pa×s | 329.45 | Calculated Property |
| η | 0.0034255 | Pa×s | 368.58 | Calculated Property |
| η | 0.0017128 | Pa×s | 407.72 | Calculated Property |
| η | 0.0009670 | Pa×s | 446.85 | Calculated Property |
| η | 0.0005986 | Pa×s | 485.99 | Calculated Property |
| η | 0.0003980 | Pa×s | 525.12 | Calculated Property |
| η | 0.0002800 | Pa×s | 564.25 | Calculated Property |
| η | 0.0002062 | Pa×s | 603.39 | Calculated Property |
| η | 0.0001576 | Pa×s | 642.52 | Calculated Property |
| η | 0.0001243 | Pa×s | 681.66 | Calculated Property |
Similar Compounds
Find more compounds similar to HEXADECANOPHENONE.
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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