- InChI
- InChI=1S/C13H17BrO3/c1-10(6-7-16-2)9-17-13(15)11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3
- InChI Key
- ARBAPUNMLUACSR-UHFFFAOYSA-N
- Formula
- C13H17BrO3
- SMILES
- COCCC(C)COC(=O)c1cccc(Br)c1
- Molecular Weight1
- 301.18
- 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).
- 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).
- 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° | -165.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -442.56 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.08 | kJ/mol | Joback Calculated Property |
| log10WS | -3.82 | Crippen Calculated Property | |
| logPoct/wat | 3.279 | Crippen Calculated Property | |
| McVol | 201.080 | ml/mol | McGowan Calculated Property |
| Pc | 2393.53 | kPa | Joback Calculated Property |
| Inp | 1974.00 | NIST | |
| Tboil | 692.93 | K | Joback Calculated Property |
| Tc | 909.80 | K | Joback Calculated Property |
| Tfus | 414.40 | K | Joback Calculated Property |
| Vc | 0.753 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [510.91; 583.12] | J/mol×K | [692.93; 909.80] | 
|
| Cp,gas | 510.91 | J/mol×K | 692.93 | Joback Calculated Property |
| Cp,gas | 525.19 | J/mol×K | 729.08 | Joback Calculated Property |
| Cp,gas | 538.55 | J/mol×K | 765.22 | Joback Calculated Property |
| Cp,gas | 551.00 | J/mol×K | 801.37 | Joback Calculated Property |
| Cp,gas | 562.57 | J/mol×K | 837.51 | Joback Calculated Property |
| Cp,gas | 573.27 | J/mol×K | 873.66 | Joback Calculated Property |
| Cp,gas | 583.12 | J/mol×K | 909.80 | Joback Calculated Property |
| η | [0.0001090; 0.0010442] | Pa×s | [414.40; 692.93] |
|
| η | 0.0010442 | Pa×s | 414.40 | Joback Calculated Property |
| η | 0.0005927 | Pa×s | 460.82 | Joback Calculated Property |
| η | 0.0003732 | Pa×s | 507.24 | Joback Calculated Property |
| η | 0.0002539 | Pa×s | 553.67 | Joback Calculated Property |
| η | 0.0001834 | Pa×s | 600.09 | Joback Calculated Property |
| η | 0.0001387 | Pa×s | 646.51 | Joback Calculated Property |
| η | 0.0001090 | Pa×s | 692.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 4-methoxy-2-methylbutyl ester.
Sources
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