- InChI
- InChI=1S/C16H15BrO4/c1-3-5-13(4-2)20-15(18)10-11-16(19)21-14-8-6-12(17)7-9-14/h6-11,13H,4H2,1-2H3/b11-10+
- InChI Key
- QBCNXANJJMVLJA-ZHACJKMWSA-N
- Formula
- C16H15BrO4
- SMILES
-
CC#CC(CC)OC(=O)C=CC(=O)Oc1ccc(
Br)cc1 - Molecular Weight1
- 351.19
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.6801 | Relay (1.0) Calculated Property | |
| ΔfG° | 13.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -382.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.256 | Crippen Calculated Property | |
| McVol | 232.020 | ml/mol | McGowan Calculated Property |
| Pc | 2363.37 | kPa | Joback Calculated Property |
| Inp | [2331.00; 2331.00] |
|
|
| Inp | 2331.00 | NIST | |
| Inp | 2331.00 | NIST | |
| Tboil | 617.63 | K | Relay (1.0) Calculated Property |
| Tc | 841.05 | K | Relay (1.0) Calculated Property |
| Tfus | 347.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.768 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [609.90; 670.00] | J/mol×K | [828.60; 1069.41] |
|
| Cp,gas | 609.90 | J/mol×K | 828.60 | Joback Calculated Property |
| Cp,gas | 622.39 | J/mol×K | 868.73 | Joback Calculated Property |
| Cp,gas | 633.84 | J/mol×K | 908.87 | Joback Calculated Property |
| Cp,gas | 644.28 | J/mol×K | 949.00 | Joback Calculated Property |
| Cp,gas | 653.76 | J/mol×K | 989.14 | Joback Calculated Property |
| Cp,gas | 662.32 | J/mol×K | 1029.27 | Joback Calculated Property |
| Cp,gas | 670.00 | J/mol×K | 1069.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 4-bromophenyl hex-4-yn-3-yl ester.
Sources
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