- InChI
- InChI=1S/C9H13BrO2/c1-3-8(2)12-9(11)6-4-5-7-10/h1,8H,4-7H2,2H3
- InChI Key
- QQDZXNCLKIJSHT-UHFFFAOYSA-N
- Formula
- C9H13BrO2
- SMILES
- C#CC(C)OC(=O)CCCCBr
- Molecular Weight1
- 233.10
- 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).
- 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° | 25.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -160.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.69 | kJ/mol | Joback Calculated Property |
| log10WS | -2.79 | Crippen Calculated Property | |
| logPoct/wat | 2.116 | Crippen Calculated Property | |
| McVol | 154.010 | ml/mol | McGowan Calculated Property |
| Pc | 3049.04 | kPa | Joback Calculated Property |
| Inp | 1368.90 | NIST | |
| Tboil | 537.45 | K | Joback Calculated Property |
| Tc | 741.69 | K | Joback Calculated Property |
| Tfus | 355.12 | K | Joback Calculated Property |
| Vc | 0.582 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [329.24; 390.86] | J/mol×K | [537.45; 741.69] | 
|
| Cp,gas | 329.24 | J/mol×K | 537.45 | Joback Calculated Property |
| Cp,gas | 340.96 | J/mol×K | 571.49 | Joback Calculated Property |
| Cp,gas | 352.08 | J/mol×K | 605.53 | Joback Calculated Property |
| Cp,gas | 362.61 | J/mol×K | 639.57 | Joback Calculated Property |
| Cp,gas | 372.57 | J/mol×K | 673.61 | Joback Calculated Property |
| Cp,gas | 381.98 | J/mol×K | 707.65 | Joback Calculated Property |
| Cp,gas | 390.86 | J/mol×K | 741.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Bromovaleric acid, but-3-yn-2-yl ester.
Sources
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