- InChI
- InChI=1S/C10H9IO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
- InChI Key
- VXNAUKLNYVAOKD-VOTSOKGWSA-N
- Formula
- C10H9IO
- SMILES
- CC(=O)C=Cc1ccccc1I
- Molecular Weight1
- 272.08
- CAS
- 76293-36-2
- Other Names
-
- 2-Iodo-benzalacetone
- 4-(2-Iodophenyl)but-3-en-2-one
- E)-4-(2-Iodophenyl)but-3-en-2-one
- o-Iodobenzalacetone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 17.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.52 | kJ/mol | Joback Calculated Property |
| IE | [8.30; 8.60] | eV |
|
| IE | 8.60 ± 0.05 | eV | NIST |
| IE | 8.30 | eV | NIST |
| logPoct/wat | 2.893 | Crippen Calculated Property | |
| McVol | 151.090 | ml/mol | McGowan Calculated Property |
| Tboil | 573.90 | K | Relay (1.0) Calculated Property |
| Tfus | 322.57 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.91; 381.28] | 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 | -2.09400e+01 | |||
| Coefficient B | 8.46420e-01 | |||
| Coefficient C | -6.30860e-04 | |||
| Coefficient D | 1.86660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 166.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 298.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 320.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 339.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 355.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 369.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 381.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022563; 0.0002301] | Pa×s | [344.31; 608.07] |
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 | -1.13569e+01 | |||
| Coefficient B | 1.81205e+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. | 344.31 | |||
| Temperature range, max. | 608.07 | |||
| η | 0.0022563 | Pa×s | 344.31 | Calculated Property |
| η | 0.0014932 | Pa×s | 373.62 | Calculated Property |
| η | 0.0010493 | Pa×s | 402.92 | Calculated Property |
| η | 0.0007735 | Pa×s | 432.23 | Calculated Property |
| η | 0.0005927 | Pa×s | 461.54 | Calculated Property |
| η | 0.0004689 | Pa×s | 490.84 | Calculated Property |
| η | 0.0003808 | Pa×s | 520.15 | Calculated Property |
| η | 0.0003163 | Pa×s | 549.45 | Calculated Property |
| η | 0.0002676 | Pa×s | 578.76 | Calculated Property |
| η | 0.0002301 | Pa×s | 608.07 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-(2-iodophenyl)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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