- InChI
- InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
- InChI Key
- UDEVCZRUNOLVLU-UHFFFAOYSA-N
- Formula
- C14H20O
- SMILES
- CCCCCCCC(=O)c1ccccc1
- Molecular Weight1
- 204.31
- Other Names
-
- 1-phenyloctan-1-one
- Caprylophenone
- Heptyl phenyl ketone
- Ketone, heptyl phenyl
- Octanophenone
- n-Octanophenone
- 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 | 0.6382 | Relay (1.0) Calculated Property | |
| ΔfG° | 50.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -216.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.230 | Crippen Calculated Property | |
| McVol | 185.930 | ml/mol | McGowan Calculated Property |
| Pc | 2127.56 | kPa | Joback Calculated Property |
| Tboil | 560.70 | K | NIST |
| Tc | 767.89 | K | Relay (1.0) Calculated Property |
| Tfus | 295.95 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.701 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [437.20; 440.00] | K | [2.00; 2.70] |
|
| Tboilr | 437.20 | K | 2.00 | NIST |
| Tboilr | 440.00 ± 1.00 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [246.14; 612.10] | 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 | -3.63840e+01 | |||
| Coefficient B | 1.22692e+00 | |||
| Coefficient C | -7.50300e-04 | |||
| Coefficient D | 1.71860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 246.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 311.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 369.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 420.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 464.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 503.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 537.25 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 566.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 590.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 612.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0050149; 0.0002373] | Pa×s | [295.95; 561.70] |
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 | -1.17433e+01 | |||
| Coefficient B | 1.90829e+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. | 295.95 | |||
| Temperature range, max. | 561.70 | |||
| η | 0.0050149 | Pa×s | 295.95 | Calculated Property |
| η | 0.0027939 | Pa×s | 325.48 | Calculated Property |
| η | 0.0017157 | Pa×s | 355.00 | Calculated Property |
| η | 0.0011355 | Pa×s | 384.53 | Calculated Property |
| η | 0.0007970 | Pa×s | 414.06 | Calculated Property |
| η | 0.0005865 | Pa×s | 443.59 | Calculated Property |
| η | 0.0004484 | Pa×s | 473.11 | Calculated Property |
| η | 0.0003538 | Pa×s | 502.64 | Calculated Property |
| η | 0.0002866 | Pa×s | 532.17 | Calculated Property |
| η | 0.0002373 | Pa×s | 561.70 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Octanone, 1-phenyl-.
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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