- InChI
- InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
- InChI Key
- JZJWCDQGIPQBAO-UHFFFAOYSA-N
- Formula
- C8H7IO
- SMILES
- CC(=O)c1ccc(I)cc1
- Molecular Weight1
- 246.05
- CAS
- 13329-40-3
- Other Names
-
- 1-(4-Iodophenyl)ethanone
- 1-(4-iodophenyl)-1-ethanone
- 1-(4-iodophenyl)ethan-1-one
- 1-acetyl-4-iodobenzene
- 4'-Iodoacetophenone
- Ethanone, 1-(4-iodophenyl)-
- methyl 4-iodophenyl ketone
- p-iodoacetophenone
- para-iodoacetophenone
- 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 | 0.4110 | Relay (1.0) Calculated Property | |
| ΔfG° | 48.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -39.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.494 | Crippen Calculated Property | |
| McVol | 127.210 | ml/mol | McGowan Calculated Property |
| Pc | 3768.41 | kPa | Joback Calculated Property |
| Tboil | 550.23 | K | Relay (1.0) Calculated Property |
| Tc | 796.48 | K | Relay (1.0) Calculated Property |
| Tfus | [357.60; 358.25] | K |
|
| Tfus | 357.60 | K | The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones |
| Tfus | 358.25 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.438 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 426.20 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [138.49; 308.68] | 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 | -4.94000e+00 | |||
| Coefficient B | 6.36420e-01 | |||
| Coefficient C | -4.38260e-04 | |||
| Coefficient D | 1.15460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 138.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 170.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 198.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 222.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 243.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 260.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 275.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 288.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 299.43 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 308.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017112; 0.0003039] | Pa×s | [357.93; 573.08] |
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 | -1.09735e+01 | |||
| Coefficient B | 1.64749e+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. | 357.93 | |||
| Temperature range, max. | 573.08 | |||
| η | 0.0017112 | Pa×s | 357.93 | Calculated Property |
| η | 0.0012827 | Pa×s | 381.83 | Calculated Property |
| η | 0.0009948 | Pa×s | 405.74 | Calculated Property |
| η | 0.0007936 | Pa×s | 429.64 | Calculated Property |
| η | 0.0006484 | Pa×s | 453.55 | Calculated Property |
| η | 0.0005405 | Pa×s | 477.46 | Calculated Property |
| η | 0.0004585 | Pa×s | 501.36 | Calculated Property |
| η | 0.0003948 | Pa×s | 525.27 | Calculated Property |
| η | 0.0003445 | Pa×s | 549.18 | Calculated Property |
| η | 0.0003039 | Pa×s | 573.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Iodoacetophenone.
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
- The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones
- Joback Method
- McGowan Method
- NIST Webbook
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