- InChI
- InChI=1S/C9H11NO/c1-7-3-5-8(6-4-7)9(11)10-2/h3-6H,1-2H3,(H,10,11)
- InChI Key
- FZIOOTTWDRFBKU-UHFFFAOYSA-N
- Formula
- C9H11NO
- SMILES
- CNC(=O)c1ccc(C)cc1
- Molecular Weight1
- 149.19
- CAS
- 18370-11-1
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.5209 | Relay (1.0) Calculated Property | |
| ΔfG° | 88.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -152.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.355 | Crippen Calculated Property | |
| McVol | 125.460 | ml/mol | McGowan Calculated Property |
| Pc | 3501.28 | kPa | Joback Calculated Property |
| Tboil | 535.31 | K | Relay (1.0) Calculated Property |
| Tc | 764.14 | K | Relay (1.0) Calculated Property |
| Tfus | 370.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.458 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [158.81; 387.99] | 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 | -1.87500e+01 | |||
| Coefficient B | 7.68640e-01 | |||
| Coefficient C | -4.59860e-04 | |||
| Coefficient D | 9.79600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 199.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 236.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 268.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 296.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 321.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 360.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 375.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 387.99 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
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Sources
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