- InChI
- InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
- InChI Key
- DHYHYLGCQVVLOQ-UHFFFAOYSA-N
- Formula
- C6H6BrN
- SMILES
- Nc1cccc(Br)c1
- Molecular Weight1
- 172.03
- Other Names
-
- 3-BrC6H4NH2
- 3-Bromoaniline
- Aniline, 3-bromo-
- Aniline, m-bromo-
- m-Aminobromobenzene
- m-Bromoaniline
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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 | 0.4351 | Relay (1.0) Calculated Property | |
| PAff | 873.20 | kJ/mol | NIST |
| BasG | 841.40 | kJ/mol | NIST |
| ΔfG° | 183.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 127.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.40 ± 1.50 | kJ/mol | NIST |
| IE | 8.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.031 | Crippen Calculated Property | |
| McVol | 99.120 | ml/mol | McGowan Calculated Property |
| Pc | 5470.75 | kPa | Joback Calculated Property |
| Inp | [1242.00; 1295.00] |
|
|
| Inp | 1295.00 | NIST | |
| Inp | 1295.00 | NIST | |
| Inp | 1250.20 | NIST | |
| Inp | 1250.00 | NIST | |
| Inp | 1242.00 | NIST | |
| Inp | 1295.00 | NIST | |
| Tboil | [524.00; 524.20] | K |
|
| Tboil | 524.20 | K | NIST |
| Tboil | 524.00 | K | NIST |
| Tc | 777.29 | K | Relay (1.0) Calculated Property |
| Tfus | [289.80; 291.60] | K |
|
| Tfus | 290.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 291.60 | K | NIST |
| Tfus | 289.80 | K | NIST |
| Vc | 0.334 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 14.68 | kJ/mol | 291.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [403.00; 403.20] | K | [1.60; 1.60] |
|
| Tboilr | 403.20 | K | 1.60 | NIST |
| Tboilr | 403.00 | K | 1.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [112.42; 252.35] | 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 | -7.49000e+00 | |||
| Coefficient B | 5.35500e-01 | |||
| Coefficient C | -3.81560e-04 | |||
| Coefficient D | 1.05900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 112.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 138.89 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 161.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 181.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 198.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 213.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 225.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 235.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 244.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 252.35 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZENAMINE, 3-BROMO-.
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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