- InChI
- InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
- InChI Key
- WGVYCXYGPNNUQA-UHFFFAOYSA-N
- Formula
- C8H9Br
- SMILES
- Cc1ccccc1CBr
- Molecular Weight1
- 185.06
- CAS
- 89-92-9
- Other Names
-
- 1-(Bromomethyl)-2-methylbenzene
- 2-(Bromomethyl)toluene
- 2-Methylbenzyl bromide
- 2-Xylyl bromide
- NSC 60145
- o-(Bromomethyl)toluene
- o-Methylbenzyl bromide
- o-Xylene, «alpha»-bromo-
- o-Xylyl bromide
- «alpha»-Bromo-o-xylene
- «alpha»-Bromo-ortho-xylene
- 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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4158 | Relay (1.0) Calculated Property | |
| ΔfG° | 133.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 36.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.890 | Crippen Calculated Property | |
| McVol | 117.320 | ml/mol | McGowan Calculated Property |
| Pc | 3901.37 | kPa | Joback Calculated Property |
| Tboil | 498.04 | K | Relay (1.0) Calculated Property |
| Tc | 710.59 | K | Relay (1.0) Calculated Property |
| Tfus | 293.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.418 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 489.70 | K | 98.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.47; 319.56] | 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 | -1.57990e+01 | |||
| Coefficient B | 6.63620e-01 | |||
| Coefficient C | -4.46960e-04 | |||
| Coefficient D | 1.18700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.47 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 197.92 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 223.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 265.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 282.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 296.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 308.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 319.56 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016915; 0.0002625] | Pa×s | [293.15; 497.27] |
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 | -1.09213e+01 | |||
| Coefficient B | 1.33066e+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. | 293.15 | |||
| Temperature range, max. | 497.27 | |||
| η | 0.0016915 | Pa×s | 293.15 | Calculated Property |
| η | 0.0012210 | Pa×s | 315.83 | Calculated Property |
| η | 0.0009207 | Pa×s | 338.51 | Calculated Property |
| η | 0.0007193 | Pa×s | 361.19 | Calculated Property |
| η | 0.0005786 | Pa×s | 383.87 | Calculated Property |
| η | 0.0004769 | Pa×s | 406.55 | Calculated Property |
| η | 0.0004011 | Pa×s | 429.23 | Calculated Property |
| η | 0.0003433 | Pa×s | 451.91 | Calculated Property |
| η | 0.0002983 | Pa×s | 474.59 | Calculated Property |
| η | 0.0002625 | Pa×s | 497.27 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [361.12; 523.70] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40783e+01 | |||
| Coefficient B | -3.91255e+03 | |||
| Coefficient C | -7.74120e+01 | |||
| Temperature range, min. | 361.12 | |||
| Temperature range, max. | 523.70 | |||
| Pvap | 1.33 | kPa | 361.12 | Calculated Property |
| Pvap | 3.04 | kPa | 379.18 | Calculated Property |
| Pvap | 6.33 | kPa | 397.25 | Calculated Property |
| Pvap | 12.17 | kPa | 415.31 | Calculated Property |
| Pvap | 21.91 | kPa | 433.38 | Calculated Property |
| Pvap | 37.26 | kPa | 451.44 | Calculated Property |
| Pvap | 60.33 | kPa | 469.51 | Calculated Property |
| Pvap | 93.62 | kPa | 487.57 | Calculated Property |
| Pvap | 140.00 | kPa | 505.64 | Calculated Property |
| Pvap | 202.65 | kPa | 523.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(bromomethyl)-2-methyl-.
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
- The Yaws Handbook of Vapor Pressure
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