- InChI
- InChI=1S/C12H17BrO/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13/h4-5,7-8H,2-3,6,9-10H2,1H3
- InChI Key
- WJWANQRTZJQLOE-UHFFFAOYSA-N
- Formula
- C12H17BrO
- SMILES
- CCCCCOCc1ccccc1Br
- Molecular Weight1
- 257.17
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 | 0.5677 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -170.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.69 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.156 | Crippen Calculated Property | |
| McVol | 179.550 | ml/mol | McGowan Calculated Property |
| Pc | 2495.01 | kPa | Joback Calculated Property |
| Inp | [1632.00; 1632.00] |
|
|
| Inp | 1632.00 | NIST | |
| Inp | 1632.00 | NIST | |
| Tboil | 553.45 | K | Relay (1.0) Calculated Property |
| Tc | 762.53 | K | Relay (1.0) Calculated Property |
| Tfus | 232.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.648 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [234.73; 544.42] | 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 | 6.06500e+00 | |||
| Coefficient B | 9.80420e-01 | |||
| Coefficient C | -5.53560e-04 | |||
| Coefficient D | 1.11500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 234.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 288.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 336.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 379.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 417.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 450.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 479.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 504.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 526.15 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 544.42 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015238; 0.0001967] | Pa×s | [345.97; 564.52] |
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 | -1.17743e+01 | |||
| Coefficient B | 1.82939e+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. | 345.97 | |||
| Temperature range, max. | 564.52 | |||
| η | 0.0015238 | Pa×s | 345.97 | Calculated Property |
| η | 0.0010773 | Pa×s | 370.25 | Calculated Property |
| η | 0.0007948 | Pa×s | 394.54 | Calculated Property |
| η | 0.0006074 | Pa×s | 418.82 | Calculated Property |
| η | 0.0004781 | Pa×s | 443.10 | Calculated Property |
| η | 0.0003858 | Pa×s | 467.38 | Calculated Property |
| η | 0.0003180 | Pa×s | 491.67 | Calculated Property |
| η | 0.0002669 | Pa×s | 515.95 | Calculated Property |
| η | 0.0002276 | Pa×s | 540.23 | Calculated Property |
| η | 0.0001967 | Pa×s | 564.52 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromobenzyl alcohol, n-pentyl ether.
Sources
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