- InChI
- InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
- InChI Key
- VHGCDTVCOLNTBX-UHFFFAOYSA-N
- Formula
- C17H21NO
- SMILES
- CNCCC(Oc1ccccc1C)c1ccccc1
- Molecular Weight1
- 255.35
- CAS
- 83015-26-3
- Other Names
-
- Strattera
- Benzenepropanamine, N-methyl-«gamma»-(2-methylphenoxy)-, («gamma»R)-
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 289.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -16.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.11 | kJ/mol | Joback Calculated Property |
| log10WS | -4.59 | Crippen Calculated Property | |
| logPoct/wat | 3.725 | Crippen Calculated Property | |
| McVol | 218.720 | ml/mol | McGowan Calculated Property |
| Pc | 2068.00 | kPa | Joback Calculated Property |
| Inp | [1976.90; 1976.90] |
|
|
| Inp | 1976.90 | NIST | |
| Inp | 1976.90 | NIST | |
| Tboil | 718.85 | K | Joback Calculated Property |
| Tc | 945.12 | K | Joback Calculated Property |
| Tfus | 406.60 | K | Joback Calculated Property |
| Vc | 0.819 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [609.06; 696.77] | J/mol×K | [718.85; 945.12] |
|
| Cp,gas | 609.06 | J/mol×K | 718.85 | Joback Calculated Property |
| Cp,gas | 626.66 | J/mol×K | 756.56 | Joback Calculated Property |
| Cp,gas | 643.00 | J/mol×K | 794.27 | Joback Calculated Property |
| Cp,gas | 658.12 | J/mol×K | 831.99 | Joback Calculated Property |
| Cp,gas | 672.09 | J/mol×K | 869.70 | Joback Calculated Property |
| Cp,gas | 684.95 | J/mol×K | 907.41 | Joback Calculated Property |
| Cp,gas | 696.77 | J/mol×K | 945.12 | Joback Calculated Property |
Similar Compounds
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Sources
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