- InChI
- InChI=1S/C12H17NO/c1-3-4-5-10-6-8-11(9-7-10)12(14)13-2/h6-9H,3-5H2,1-2H3,(H,13,14)
- InChI Key
- QTBWAQMGHQABHU-UHFFFAOYSA-N
- Formula
- C12H17NO
- SMILES
- CCCCc1ccc(C(=O)NC)cc1
- Molecular Weight1
- 191.27
- 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).
- Inp : Non-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 | 0.6383 | Relay (1.0) Calculated Property | |
| ΔfG° | 113.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -207.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.389 | Crippen Calculated Property | |
| McVol | 167.730 | ml/mol | McGowan Calculated Property |
| Pc | 2555.92 | kPa | Joback Calculated Property |
| Inp | [1845.00; 1845.00] |
|
|
| Inp | 1845.00 | NIST | |
| Inp | 1845.00 | NIST | |
| Tboil | 574.60 | K | Relay (1.0) Calculated Property |
| Tc | 791.02 | K | Relay (1.0) Calculated Property |
| Tfus | 317.99 | K | Relay (1.0) Calculated Property |
| Vc | 0.615 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.45; 542.76] | 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 | -2.14770e+01 | |||
| Coefficient B | 1.05364e+00 | |||
| Coefficient C | -6.23060e-04 | |||
| Coefficient D | 1.33660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 222.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 279.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 329.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 374.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 413.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 447.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 477.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 502.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 524.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 542.76 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, 4-butyl-N-methyl-.
Sources
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