- InChI
- InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
- InChI Key
- GRHQDJDRGZFIPO-UHFFFAOYSA-N
- Formula
- C4H7BrO2
- SMILES
- O=C(O)CCCBr
- Molecular Weight1
- 167.00
- Other Names
-
- 4-Bromo-n-butyric acid
- 4-Bromobutanoic acid
- Butanoic acid, 4-bromo-
- Butyric acid, 4-bromo-
- Carboxypropyl bromide
- «gamma»-Bromobutyric acid
- 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).
- 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 | 0.6990 | Relay (1.0) Calculated Property | |
| ΔfG° | -346.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -448.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.246 | Crippen Calculated Property | |
| McVol | 92.160 | ml/mol | McGowan Calculated Property |
| Pc | 4795.85 | kPa | Joback Calculated Property |
| Tboil | 513.06 | K | Relay (1.0) Calculated Property |
| Tc | 718.94 | K | Relay (1.0) Calculated Property |
| Tfus | [305.15; 306.00] | K |
|
| Tfus | 305.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 306.00 | K | NIST |
| Vc | 0.330 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [381.50; 402.70] | K | [0.30; 1.50] |
|
| Tboilr | 381.50 ± 0.50 | K | 0.30 | NIST |
| Tboilr | 402.70 | K | 1.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [117.95; 245.54] | 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 | 1.20430e+01 | |||
| Coefficient B | 4.72800e-01 | |||
| Coefficient C | -3.37800e-04 | |||
| Coefficient D | 9.85000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 117.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 141.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 161.79 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 179.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 194.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 207.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 219.19 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 229.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 237.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 245.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0036971; 0.0004070] | Pa×s | [305.57; 498.76] |
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 | -1.12970e+01 | |||
| Coefficient B | 1.74080e+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. | 305.57 | |||
| Temperature range, max. | 498.76 | |||
| η | 0.0036971 | Pa×s | 305.57 | Calculated Property |
| η | 0.0025438 | Pa×s | 327.04 | Calculated Property |
| η | 0.0018327 | Pa×s | 348.51 | Calculated Property |
| η | 0.0013716 | Pa×s | 369.97 | Calculated Property |
| η | 0.0010597 | Pa×s | 391.44 | Calculated Property |
| η | 0.0008409 | Pa×s | 412.90 | Calculated Property |
| η | 0.0006828 | Pa×s | 434.37 | Calculated Property |
| η | 0.0005654 | Pa×s | 455.83 | Calculated Property |
| η | 0.0004761 | Pa×s | 477.30 | Calculated Property |
| η | 0.0004070 | Pa×s | 498.76 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-BROMOBUTYRIC ACID.
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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