- InChI
- InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3
- InChI Key
- ALELTFCQZDXAMQ-UHFFFAOYSA-N
- Formula
- C21H27N
- SMILES
-
CC(CC1c2ccccc2CCc2ccccc21)CN(C
)C - Molecular Weight1
- 293.45
- CAS
- 5585-73-9
- Other Names
-
- (±)-[10,11-dihydro-«beta»-methyl-5H-dibenzo[a,d]cycloheptene-5-propyl]di(methyl)ammonium chloride
- 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 | 0.5763 | Relay (... Calculated Property | |
| ΔfG° | 500.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 106.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 35.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.60 | kJ/mol | Relay (... Calculated Property |
| IE | 7.53 | eV | Relay (... Calculated Property |
| log10WS | -5.18 | Relay (... Calculated Property | |
| logPoct/wat | 4.505 | Crippen Calculated Property | |
| McVol | 258.350 | ml/mol | McGowan Calculated Property |
| Pc | 1644.42 | kPa | Joback Calculated Property |
| Inp | [2155.00; 2193.00] |
|
|
| Inp | 2155.00 | NIST | |
| Inp | 2185.00 | NIST | |
| Inp | 2193.00 | NIST | |
| Inp | 2190.00 | NIST | |
| Inp | 2155.00 | NIST | |
| Inp | 2181.00 | NIST | |
| Inp | 2181.00 | NIST | |
| Tboil | 669.56 | K | Relay (... Calculated Property |
| Tc | 895.75 | K | Relay (... Calculated Property |
| Tfus | 390.23 | K | Relay (... Calculated Property |
| Vc | 0.932 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [771.46; 873.60] | J/mol×K | [761.94; 988.29] |
|
| Cp,gas | 771.46 | J/mol×K | 761.94 | Joback Calculated Property |
| Cp,gas | 791.50 | J/mol×K | 799.67 | Joback Calculated Property |
| Cp,gas | 810.17 | J/mol×K | 837.39 | Joback Calculated Property |
| Cp,gas | 827.60 | J/mol×K | 875.12 | Joback Calculated Property |
| Cp,gas | 843.90 | J/mol×K | 912.84 | Joback Calculated Property |
| Cp,gas | 859.19 | J/mol×K | 950.57 | Joback Calculated Property |
| Cp,gas | 873.60 | J/mol×K | 988.29 | Joback Calculated Property |
Similar Compounds
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Sources
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