- InChI
- InChI=1S/C16H21BrO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3
- InChI Key
- TYZBDMNGIOTRJW-UHFFFAOYSA-N
- Formula
- C16H21BrO4
- SMILES
-
CCOC(=O)C(CC)(CC)C(=O)OCc1cccc
(Br)c1 - Molecular Weight1
- 357.24
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.7006 | Relay (1.0) Calculated Property | |
| ΔfG° | -264.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -695.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.862 | Crippen Calculated Property | |
| McVol | 244.920 | ml/mol | McGowan Calculated Property |
| Pc | 1961.34 | kPa | Joback Calculated Property |
| Inp | [2080.00; 2080.00] |
|
|
| Inp | 2080.00 | NIST | |
| Inp | 2080.00 | NIST | |
| Tboil | 617.20 | K | Relay (1.0) Calculated Property |
| Tc | 824.38 | K | Relay (1.0) Calculated Property |
| Tfus | 300.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.849 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [689.25; 756.78] | J/mol×K | [812.65; 1033.03] |
|
| Cp,gas | 689.25 | J/mol×K | 812.65 | Joback Calculated Property |
| Cp,gas | 702.99 | J/mol×K | 849.38 | Joback Calculated Property |
| Cp,gas | 715.67 | J/mol×K | 886.11 | Joback Calculated Property |
| Cp,gas | 727.35 | J/mol×K | 922.84 | Joback Calculated Property |
| Cp,gas | 738.06 | J/mol×K | 959.57 | Joback Calculated Property |
| Cp,gas | 747.86 | J/mol×K | 996.30 | Joback Calculated Property |
| Cp,gas | 756.78 | J/mol×K | 1033.03 | Joback Calculated Property |
| η | [0.0000615; 0.0005387] | Pa×s | [515.56; 812.65] |
|
| η | 0.0005387 | Pa×s | 515.56 | Joback Calculated Property |
| η | 0.0003202 | Pa×s | 565.07 | Joback Calculated Property |
| η | 0.0002070 | Pa×s | 614.59 | Joback Calculated Property |
| η | 0.0001428 | Pa×s | 664.11 | Joback Calculated Property |
| η | 0.0001037 | Pa×s | 713.62 | Joback Calculated Property |
| η | 0.0000785 | Pa×s | 763.13 | Joback Calculated Property |
| η | 0.0000615 | Pa×s | 812.65 | Joback Calculated Property |
Similar Compounds
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Sources
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