- InChI
- InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
- InChI Key
- JBDGDEWWOUBZPM-UHFFFAOYSA-N
- Formula
- C13H18Br2N2O
- SMILES
- Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
- Molecular Weight1
- 378.10
- CAS
- 18683-91-5
- Other Names
-
- Cyclohexanol, 4-[[(2-amino-3,5-dibromophenyl)methyl]amino]-, trans-
- Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)- (E)-
- trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol
- trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol
- N-(trans-4-Hidroxiciclohexil)-(2-amino-3,5-dibromobencil)amina
- N-(trans-p-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)amine
- N-(trans-4-Hydroxycyclohexyl)-(2-amino-3,5-dibromobenzyl)-amine
- NA-872
- 4-[(2-Amino-3,5-dibromobenzyl)amino]cyclohexanol, trans-
- 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 | 0.7651 | Relay (1.0) Calculated Property | |
| ΔfG° | 206.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -105.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 126.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.187 | Crippen Calculated Property | |
| McVol | 220.240 | ml/mol | McGowan Calculated Property |
| Pc | 3427.87 | kPa | Joback Calculated Property |
| Inp | [2670.00; 2670.00] |
|
|
| Inp | 2670.00 | NIST | |
| Inp | 2670.00 | NIST | |
| Tboil | 692.76 | K | Relay (1.0) Calculated Property |
| Tc | 946.36 | K | Relay (1.0) Calculated Property |
| Tfus | 390.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.738 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [636.72; 693.35] | J/mol×K | [900.54; 1143.50] |
|
| Cp,gas | 636.72 | J/mol×K | 900.54 | Joback Calculated Property |
| Cp,gas | 648.46 | J/mol×K | 941.03 | Joback Calculated Property |
| Cp,gas | 659.19 | J/mol×K | 981.53 | Joback Calculated Property |
| Cp,gas | 668.98 | J/mol×K | 1022.02 | Joback Calculated Property |
| Cp,gas | 677.89 | J/mol×K | 1062.51 | Joback Calculated Property |
| Cp,gas | 685.99 | J/mol×K | 1103.00 | Joback Calculated Property |
| Cp,gas | 693.35 | J/mol×K | 1143.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ambroxol.
Sources
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