- InChI
- InChI=1S/C11H7BrO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-5H,1H3
- InChI Key
- AVHXUWPFOZVLBX-UHFFFAOYSA-N
- Formula
- C11H7BrO2
- SMILES
- CC1=C(Br)C(=O)c2ccccc2C1=O
- Molecular Weight1
- 251.08
- CAS
- 3129-39-3
- Other Names
-
- 1,4-Naphthalenedione, 2-bromo-3-methyl-
- 2-Bromo-3-methyl-naphthaquinone
- 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).
- 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 | 0.5080 | Relay (1.0) Calculated Property | |
| ΔfG° | -19.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -112.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.25; 9.63] | eV |
|
| IE | 9.25 | eV | NIST |
| IE | 9.63 ± 0.01 | eV | NIST |
| log10WS | -4.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.735 | Crippen Calculated Property | |
| McVol | 147.570 | ml/mol | McGowan Calculated Property |
| Pc | 3786.98 | kPa | Joback Calculated Property |
| Tboil | 592.90 | K | Relay (1.0) Calculated Property |
| Tc | 867.57 | K | Relay (1.0) Calculated Property |
| Tfus | 424.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.516 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [348.51; 407.64] | J/mol×K | [709.34; 982.80] |
|
| Cp,gas | 348.51 | J/mol×K | 709.34 | Joback Calculated Property |
| Cp,gas | 360.99 | J/mol×K | 754.92 | Joback Calculated Property |
| Cp,gas | 372.43 | J/mol×K | 800.49 | Joback Calculated Property |
| Cp,gas | 382.83 | J/mol×K | 846.07 | Joback Calculated Property |
| Cp,gas | 392.17 | J/mol×K | 891.64 | Joback Calculated Property |
| Cp,gas | 400.44 | J/mol×K | 937.22 | Joback Calculated Property |
| Cp,gas | 407.64 | J/mol×K | 982.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromo-3-methylnaphthoquinone.
Sources
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