- InChI
- InChI=1S/C16H22BrNO3/c1-2-3-4-5-11-21-15(19)9-10-18-16(20)13-7-6-8-14(17)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,18,20)
- InChI Key
- XBRSHTBPAALARI-UHFFFAOYSA-N
- Formula
- C16H22BrNO3
- SMILES
-
CCCCCCOC(=O)CCNC(=O)c1cccc(Br)
c1 - Molecular Weight1
- 356.25
- 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 | 0.8640 | Relay (1.0) Calculated Property | |
| ΔfG° | -72.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -568.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.692 | Crippen Calculated Property | |
| McVol | 249.030 | ml/mol | McGowan Calculated Property |
| Pc | 1980.59 | kPa | Joback Calculated Property |
| Inp | 2574.00 | NIST | |
| Tboil | 646.77 | K | Relay (1.0) Calculated Property |
| Tc | 875.53 | K | Relay (1.0) Calculated Property |
| Tfus | 314.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.888 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [714.83; 780.31] | J/mol×K | [843.63; 1057.90] | 
|
| Cp,gas | 714.83 | J/mol×K | 843.63 | Joback Calculated Property |
| Cp,gas | 728.05 | J/mol×K | 879.34 | Joback Calculated Property |
| Cp,gas | 740.28 | J/mol×K | 915.05 | Joback Calculated Property |
| Cp,gas | 751.59 | J/mol×K | 950.76 | Joback Calculated Property |
| Cp,gas | 762.00 | J/mol×K | 986.48 | Joback Calculated Property |
| Cp,gas | 771.56 | J/mol×K | 1022.19 | Joback Calculated Property |
| Cp,gas | 780.31 | J/mol×K | 1057.90 | Joback Calculated Property |
Similar Compounds
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Sources
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