- InChI
- InChI=1S/C19H28BrNO3/c1-4-5-6-7-8-12-24-19(23)17(14(2)3)21-18(22)15-10-9-11-16(20)13-15/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,21,22)
- InChI Key
- FXUXNKPWAXUACQ-UHFFFAOYSA-N
- Formula
- C19H28BrNO3
- SMILES
-
CCCCCCCOC(=O)C(NC(=O)c1cccc(Br
)c1)C(C)C - Molecular Weight1
- 398.33
- 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 | 0.8731 | Relay (1.0) Calculated Property | |
| ΔfG° | -52.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -634.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.717 | Crippen Calculated Property | |
| McVol | 291.300 | ml/mol | McGowan Calculated Property |
| Pc | 1575.95 | kPa | Joback Calculated Property |
| Inp | [2656.00; 2656.00] |
|
|
| Inp | 2656.00 | NIST | |
| Inp | 2656.00 | NIST | |
| Tboil | 641.66 | K | Relay (1.0) Calculated Property |
| Tc | 882.73 | K | Relay (1.0) Calculated Property |
| Tfus | 352.79 | K | Relay (1.0) Calculated Property |
| Vc | 1.021 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [888.91; 958.23] | J/mol×K | [911.39; 1128.80] |
|
| Cp,gas | 888.91 | J/mol×K | 911.39 | Joback Calculated Property |
| Cp,gas | 903.06 | J/mol×K | 947.62 | Joback Calculated Property |
| Cp,gas | 916.10 | J/mol×K | 983.86 | Joback Calculated Property |
| Cp,gas | 928.08 | J/mol×K | 1020.09 | Joback Calculated Property |
| Cp,gas | 939.06 | J/mol×K | 1056.33 | Joback Calculated Property |
| Cp,gas | 949.09 | J/mol×K | 1092.56 | Joback Calculated Property |
| Cp,gas | 958.23 | J/mol×K | 1128.80 | Joback Calculated Property |
Similar Compounds
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Sources
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