- InChI
- InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
- InChI Key
- IWJGMJHAIUBWKT-UHFFFAOYSA-N
- Formula
- C7H7BrO
- SMILES
- Cc1cc(Br)ccc1O
- Molecular Weight1
- 187.03
- CAS
- 2362-12-1
- Other Names
-
- 4-Bromo-o-cresol
- Phenol, 4-bromo-2-methyl-
- o-Cresol, 4-bromo-
- 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).
- 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 | 0.5023 | Relay (1.0) Calculated Property | |
| ΔfG° | -29.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -93.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.463 | Crippen Calculated Property | |
| McVol | 109.100 | ml/mol | McGowan Calculated Property |
| Pc | 5438.52 | kPa | Joback Calculated Property |
| Tboil | 508.47 | K | Relay (1.0) Calculated Property |
| Tc | 758.37 | K | Relay (1.0) Calculated Property |
| Tfus | 337.50 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.362 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.15; 290.39] | 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 | -2.38100e+01 | |||
| Coefficient B | 7.23220e-01 | |||
| Coefficient C | -6.48920e-04 | |||
| Coefficient D | 2.39900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 161.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 187.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 209.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 227.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 242.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 255.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 267.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 279.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 290.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0049780; 0.0000678] | Pa×s | [337.50; 550.31] |
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 | -1.64117e+01 | |||
| Coefficient B | 3.74928e+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. | 337.50 | |||
| Temperature range, max. | 550.31 | |||
| η | 0.0049780 | Pa×s | 337.50 | Calculated Property |
| η | 0.0024054 | Pa×s | 361.15 | Calculated Property |
| η | 0.0012709 | Pa×s | 384.79 | Calculated Property |
| η | 0.0007230 | Pa×s | 408.44 | Calculated Property |
| η | 0.0004375 | Pa×s | 432.08 | Calculated Property |
| η | 0.0002789 | Pa×s | 455.73 | Calculated Property |
| η | 0.0001859 | Pa×s | 479.37 | Calculated Property |
| η | 0.0001287 | Pa×s | 503.02 | Calculated Property |
| η | 0.0000921 | Pa×s | 526.66 | Calculated Property |
| η | 0.0000678 | Pa×s | 550.31 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromo-2-methylphenol.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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