- InChI
- InChI=1S/C20H30BrNO3/c1-3-4-5-6-7-8-9-10-15-25-19(23)16-22(2)20(24)17-11-13-18(21)14-12-17/h11-14H,3-10,15-16H2,1-2H3
- InChI Key
- YIZZCYNNNUNVFZ-UHFFFAOYSA-N
- Formula
- C20H30BrNO3
- SMILES
-
CCCCCCCCCCOC(=O)CN(C)C(=O)c1cc
c(Br)cc1 - Molecular Weight1
- 412.36
- 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 | 0.9825 | Relay (1.0) Calculated Property | |
| ΔfG° | -17.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -611.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 53.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.205 | Crippen Calculated Property | |
| McVol | 305.390 | ml/mol | McGowan Calculated Property |
| Pc | 1428.30 | kPa | Joback Calculated Property |
| Inp | 2941.00 | NIST | |
| Tboil | 672.75 | K | Relay (1.0) Calculated Property |
| Tc | 879.55 | K | Relay (1.0) Calculated Property |
| Tfus | 326.60 | K | Relay (1.0) Calculated Property |
| Vc | 1.117 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [932.14; 1007.60] | J/mol×K | [897.42; 1107.57] | 
|
| Cp,gas | 932.14 | J/mol×K | 897.42 | Joback Calculated Property |
| Cp,gas | 947.17 | J/mol×K | 932.44 | Joback Calculated Property |
| Cp,gas | 961.14 | J/mol×K | 967.47 | Joback Calculated Property |
| Cp,gas | 974.11 | J/mol×K | 1002.49 | Joback Calculated Property |
| Cp,gas | 986.14 | J/mol×K | 1037.52 | Joback Calculated Property |
| Cp,gas | 997.28 | J/mol×K | 1072.54 | Joback Calculated Property |
| Cp,gas | 1007.60 | J/mol×K | 1107.57 | Joback Calculated Property |
Similar Compounds
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Sources
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