- InChI
- InChI=1S/C16H21NO5/c1-10(17(5)11(2)18)16(22-13(4)20)14-6-8-15(9-7-14)21-12(3)19/h6-10,16H,1-5H3
- InChI Key
- MYZSHPFAJMIRBA-UHFFFAOYSA-N
- Formula
- C16H21NO5
- SMILES
-
CC(=O)Oc1ccc(C(OC(C)=O)C(C)N(C
)C(C)=O)cc1 - Molecular Weight1
- 307.34
- 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 | 0.7505 | Relay (... Calculated Property | |
| ΔfG° | -304.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -870.05 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 34.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.62 | kJ/mol | Relay (... Calculated Property |
| IE | 8.21 | eV | Relay (... Calculated Property |
| log10WS | -1.33 | Relay (... Calculated Property | |
| logPoct/wat | 2.083 | Crippen Calculated Property | |
| McVol | 238.970 | ml/mol | McGowan Calculated Property |
| Pc | 1942.37 | kPa | Joback Calculated Property |
| Inp | [2145.00; 2145.00] |
|
|
| Inp | 2145.00 | NIST | |
| Inp | 2145.00 | NIST | |
| Tboil | 600.57 | K | Relay (... Calculated Property |
| Tc | 821.34 | K | Relay (... Calculated Property |
| Tfus | 373.11 | K | Relay (... Calculated Property |
| Vc | 0.852 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [706.30; 772.84] | J/mol×K | [815.15; 1027.54] |
|
| Cp,gas | 706.30 | J/mol×K | 815.15 | Joback Calculated Property |
| Cp,gas | 720.13 | J/mol×K | 850.55 | Joback Calculated Property |
| Cp,gas | 732.84 | J/mol×K | 885.95 | Joback Calculated Property |
| Cp,gas | 744.44 | J/mol×K | 921.34 | Joback Calculated Property |
| Cp,gas | 754.96 | J/mol×K | 956.74 | Joback Calculated Property |
| Cp,gas | 764.42 | J/mol×K | 992.14 | Joback Calculated Property |
| Cp,gas | 772.84 | J/mol×K | 1027.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Oxilofrine, 3AC.
Sources
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