- InChI
- InChI=1S/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3
- InChI Key
- SHHMVRIBSOJMCK-UHFFFAOYSA-N
- Formula
- C12H19N
- SMILES
- CCCCNC(C)c1ccccc1
- Molecular Weight1
- 177.29
- CAS
- 5412-64-6
- Other Names
-
- N-butyl-1-phenylethylamine
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4594 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -12.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.137 | Crippen Calculated Property | |
| McVol | 166.160 | ml/mol | McGowan Calculated Property |
| Pc | 2455.60 | kPa | Joback Calculated Property |
| Inp | 1307.90 | NIST | |
| Tboil | 509.57 | K | Relay (1.0) Calculated Property |
| Tc | 715.51 | K | Relay (1.0) Calculated Property |
| Tfus | 245.64 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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 | [218.66; 557.32] | 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 | -4.48170e+01 | |||
| Coefficient B | 1.14704e+00 | |||
| Coefficient C | -7.12000e-04 | |||
| Coefficient D | 1.67100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 279.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 332.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 380.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 421.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 457.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 488.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 514.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 537.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 557.32 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to N-Butyl-«alpha»-methylbenzylamine.
Sources
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