- InChI
- InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
- InChI Key
- QIRAYNIFEOXSPW-UHFFFAOYSA-N
- Formula
- C21H29NO
- SMILES
-
CCC(O)C(CC(C)N(C)C)(c1ccccc1)c
1ccccc1 - Molecular Weight1
- 311.46
- CAS
- 17199-54-1
- Other Names
-
- Benzeneethanol, «beta»-[2-(dimethylamino)propyl]-«alpha»-ethyl-«beta»-phenyl-, [R-(R*,R*)]-
- 3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-, (3R,6R)-(+)-
- «alpha»-Methadol
- «alpha»-Methadol, (+)-
- Alphamethadol, (+)-
- (3R,6R)-6-Dimethylamino-4,4-diphenyl-3-heptanol
- 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° | 322.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -107.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.54 | kJ/mol | Joback Calculated Property |
| log10WS | -4.65 | Crippen Calculated Property | |
| logPoct/wat | 4.084 | Crippen Calculated Property | |
| McVol | 275.080 | ml/mol | McGowan Calculated Property |
| Pc | 1670.06 | kPa | Joback Calculated Property |
| Inp | [2180.00; 2180.00] |
|
|
| Inp | 2180.00 | NIST | |
| Inp | 2180.00 | NIST | |
| Tboil | 833.75 | K | Joback Calculated Property |
| Tc | 1048.56 | K | Joback Calculated Property |
| Tfus | 444.98 | K | Joback Calculated Property |
| Vc | 1.010 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [856.24; 941.59] | J/mol×K | [833.75; 1048.56] |
|
| Cp,gas | 856.24 | J/mol×K | 833.75 | Joback Calculated Property |
| Cp,gas | 872.90 | J/mol×K | 869.55 | Joback Calculated Property |
| Cp,gas | 888.43 | J/mol×K | 905.35 | Joback Calculated Property |
| Cp,gas | 902.96 | J/mol×K | 941.15 | Joback Calculated Property |
| Cp,gas | 916.59 | J/mol×K | 976.96 | Joback Calculated Property |
| Cp,gas | 929.42 | J/mol×K | 1012.76 | Joback Calculated Property |
| Cp,gas | 941.59 | J/mol×K | 1048.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Alphamethadol.
Sources
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