- InChI
- InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- AGEZXYOZHKGVCM-UHFFFAOYSA-N
- Formula
- C7H7Br
- SMILES
- BrCc1ccccc1
- Molecular Weight1
- 171.03
- CAS
- 100-39-0
- Other Names
-
- (Bromomethyl)benzene
- 1-Bromotoluene
- Benzyl bromide
- Bromophenylmethane
- Bromotoluene, «alpha»
- Bromotoluene, «alpha»
- NSC 8041
- Phenylmethyl bromide
- Toluene, «alpha»-bromo-
- Toluene, «alpha»-bromo-
- UN 1737
- «alpha»-Bromotoluene
- «omega»-Bromotoluene
- «alpha»-Bromotoluene
- «omega»-Bromotoluene
- 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).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ΔfG° | 134.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 84.00 ± 4.00 | kJ/mol | NIST |
| ΔfH°liquid | [16.00; 30.00] | kJ/mol |
|
| ΔfH°liquid | 22.00 | kJ/mol | NIST |
| ΔfH°liquid | 16.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°liquid | 30.00 ± 14.00 | kJ/mol | NIST |
| ΔfusH° | 13.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [47.30; 53.70] | kJ/mol |
|
| ΔvapH° | 53.30 ± 0.70 | kJ/mol | NIST |
| ΔvapH° | 53.70 | kJ/mol | NIST |
| ΔvapH° | 50.50 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 47.30 ± 4.20 | kJ/mol | NIST |
| IE | [8.90; 9.23] | eV |
|
| IE | 8.99 ± 0.01 | eV | NIST |
| IE | 9.02 ± 0.02 | eV | NIST |
| IE | 8.99 ± 0.01 | eV | NIST |
| IE | 8.90 | eV | NIST |
| IE | 9.10 ± 0.10 | eV | NIST |
| IE | 9.10 ± 0.05 | eV | NIST |
| IE | 9.23 | eV | NIST |
| log10WS | -2.78 | Crippen Calculated Property | |
| logPoct/wat | 2.582 | Crippen Calculated Property | |
| McVol | 103.230 | ml/mol | McGowan Calculated Property |
| Pc | 4504.30 | kPa | Joback Calculated Property |
| Inp | [1059.00; 1087.00] |
|
|
| Inp | 1087.00 | NIST | |
| Inp | 1059.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Tboil | [471.00; 471.70] | K |
|
| Tboil | 471.70 | K | NIST |
| Tboil | 471.00 | K | NIST |
| Tboil | 471.00 | K | NIST |
| Tc | 684.64 | K | Joback Calculated Property |
| Tfus | 271.75 ± 0.50 | K | NIST |
| Vc | 0.382 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.09; 227.67] | J/mol×K | [452.40; 684.64] |
|
| Cp,gas | 173.09 | J/mol×K | 452.40 | Joback Calculated Property |
| Cp,gas | 184.03 | J/mol×K | 491.11 | Joback Calculated Property |
| Cp,gas | 194.16 | J/mol×K | 529.81 | Joback Calculated Property |
| Cp,gas | 203.55 | J/mol×K | 568.52 | Joback Calculated Property |
| Cp,gas | 212.23 | J/mol×K | 607.23 | Joback Calculated Property |
| Cp,gas | 220.26 | J/mol×K | 645.94 | Joback Calculated Property |
| Cp,gas | 227.67 | J/mol×K | 684.64 | Joback Calculated Property |
| η | [0.0003195; 0.0029016] | Pa×s | [254.87; 452.40] |
|
| η | 0.0029016 | Pa×s | 254.87 | Joback Calculated Property |
| η | 0.0016279 | Pa×s | 287.79 | Joback Calculated Property |
| η | 0.0010283 | Pa×s | 320.71 | Joback Calculated Property |
| η | 0.0007076 | Pa×s | 353.63 | Joback Calculated Property |
| η | 0.0005189 | Pa×s | 386.56 | Joback Calculated Property |
| η | 0.0003995 | Pa×s | 419.48 | Joback Calculated Property |
| η | 0.0003195 | Pa×s | 452.40 | Joback Calculated Property |
| ΔfusH | [13.20; 13.20] | kJ/mol | [271.80; 271.80] |
|
| ΔfusH | 13.20 | kJ/mol | 271.80 | NIST |
| ΔfusH | 13.20 | kJ/mol | 271.80 | NIST |
| ΔvapH | [46.90; 48.10] | kJ/mol | [374.50; 388.50] |
|
| ΔvapH | 48.10 | kJ/mol | 374.50 | NIST |
| ΔvapH | 46.90 | kJ/mol | 388.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [400.00; 400.00] | K | [11.00; 11.00] |
|
| Tboilr | 400.00 | K | 11.00 | NIST |
| Tboilr | 400.00 | K | 11.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [348.32; 502.50] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.42835e+01 | |||
| Coefficient B | -3.85387e+03 | |||
| Coefficient C | -7.29640e+01 | |||
| Temperature range, min. | 348.32 | |||
| Temperature range, max. | 502.50 | |||
| Pvap | 1.33 | kPa | 348.32 | Calculated Property |
| Pvap | 3.03 | kPa | 365.45 | Calculated Property |
| Pvap | 6.27 | kPa | 382.58 | Calculated Property |
| Pvap | 12.05 | kPa | 399.71 | Calculated Property |
| Pvap | 21.68 | kPa | 416.84 | Calculated Property |
| Pvap | 36.90 | kPa | 433.98 | Calculated Property |
| Pvap | 59.86 | kPa | 451.11 | Calculated Property |
| Pvap | 93.10 | kPa | 468.24 | Calculated Property |
| Pvap | 139.58 | kPa | 485.37 | Calculated Property |
| Pvap | 202.63 | kPa | 502.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (bromomethyl)-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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