- InChI
- InChI=1S/C11H11Br5O/c1-2-3-4-17-5-6-7(12)9(14)11(16)10(15)8(6)13/h2-5H2,1H3
- InChI Key
- NPJCPTABFRGOHJ-UHFFFAOYSA-N
- Formula
- C11H11Br5O
- SMILES
-
CCCCOCc1c(Br)c(Br)c(Br)c(Br)c1
Br - Molecular Weight1
- 558.72
- 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 | 0.6931 | Relay (1.0) Calculated Property | |
| ΔfG° | 72.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -41.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.816 | Crippen Calculated Property | |
| McVol | 235.460 | ml/mol | McGowan Calculated Property |
| Pc | 3501.28 | kPa | Joback Calculated Property |
| Inp | [2717.00; 2717.00] |
|
|
| Inp | 2717.00 | NIST | |
| Inp | 2717.00 | NIST | |
| Tboil | 676.48 | K | Relay (1.0) Calculated Property |
| Tc | 870.22 | K | Relay (1.0) Calculated Property |
| Tfus | 372.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.774 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [279.67; 516.95] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 9.69340e+01 | |||
| Coefficient B | 8.00220e-01 | |||
| Coefficient C | -5.16600e-04 | |||
| Coefficient D | 1.36400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 279.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 321.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 358.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 390.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 419.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 444.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 466.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 485.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 501.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 516.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002699; 0.0001139] | Pa×s | [623.98; 781.54] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.24953e+01 | |||
| Coefficient B | 2.66931e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 623.98 | |||
| Temperature range, max. | 781.54 | |||
| η | 0.0002699 | Pa×s | 623.98 | Calculated Property |
| η | 0.0002402 | Pa×s | 641.49 | Calculated Property |
| η | 0.0002150 | Pa×s | 658.99 | Calculated Property |
| η | 0.0001936 | Pa×s | 676.50 | Calculated Property |
| η | 0.0001753 | Pa×s | 694.01 | Calculated Property |
| η | 0.0001595 | Pa×s | 711.51 | Calculated Property |
| η | 0.0001457 | Pa×s | 729.02 | Calculated Property |
| η | 0.0001337 | Pa×s | 746.53 | Calculated Property |
| η | 0.0001232 | Pa×s | 764.03 | Calculated Property |
| η | 0.0001139 | Pa×s | 781.54 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,4,5,6-Pentabromobenzyl alcohol, n-butyl ether.
Sources
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