- InChI
- InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
- InChI Key
- CKQHAYFOPRIUOM-UHFFFAOYSA-N
- Formula
- C8H9NO
- SMILES
- CC(=O)c1cccc(N)c1
- Molecular Weight1
- 135.16
- CAS
- 99-03-6
- Other Names
-
- 1-(3-Aminophenyl)ethanone
- 3'-Aminoacetophenone
- 3-Acetylaniline
- 3-Acetylphenylamine
- 3-Aminoacetofenon
- Acetophenone, 3'-amino-
- Acetophenone, m-amino-
- Ethanone, 1-(3-aminophenyl)-
- NSC 7637
- m-Acetylaniline
- m-Aminoacetophenone
- m-Aminoacetylbenzene
- «beta»-Aminoacetophenone
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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.
- Ip : 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 | 0.5331 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -4261.00 ± 0.40 | kJ/mol | NIST |
| ΔfG° | 56.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -100.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -173.00 ± 0.40 | kJ/mol | NIST |
| ΔfusH° | 16.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.09; 8.60] | eV |
|
| IE | 8.60 ± 0.20 | eV | NIST |
| IE | 8.09 ± 0.05 | eV | NIST |
| log10WS | -1.28 | Aq. Solubility Prediction | |
| logPoct/wat | 1.471 | Crippen Calculated Property | |
| McVol | 111.370 | ml/mol | McGowan Calculated Property |
| Pc | 4162.33 | kPa | Joback Calculated Property |
| Inp | 1409.00 | NIST | |
| Ip | [2518.00; 2518.00] |
|
|
| Ip | 2518.00 | NIST | |
| Ip | 2518.00 | NIST | |
| Ip | 2518.00 | NIST | |
| Ip | 2518.00 | NIST | |
| Tboil | 562.70 | K | NIST |
| Tc | 789.49 | K | Relay (1.0) Calculated Property |
| Tfus | [370.15; 370.32] | K |
|
| Tfus | 370.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 370.32 | K | Aq. Solubility Prediction |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [29.00; 29.00] | kJ/mol | [371.20; 371.20] |
|
| ΔfusH | 29.00 | kJ/mol | 371.20 | NIST |
| ΔfusH | 29.00 | kJ/mol | 371.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.78; 335.48] | 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 | -1.01400e+01 | |||
| Coefficient B | 6.59320e-01 | |||
| Coefficient C | -4.00260e-04 | |||
| Coefficient D | 8.65600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 176.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 235.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 258.99 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 279.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 297.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 312.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 324.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 335.48 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Aminoacetophenone.
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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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