- InChI
- InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H
- InChI Key
- WIQYRPSOJMHAHR-UHFFFAOYSA-N
- Formula
- C7H7
- SMILES
- [CH]1C=CC=CC=C1
- Molecular Weight1
- 91.13
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 832.40 | kJ/mol | NIST |
| BasG | 800.00 | kJ/mol | NIST |
| EA | [0.39; 0.49] | eV |
|
| EA | 0.39 ± 0.04 | eV | NIST |
| EA | 0.49 ± 0.13 | eV | NIST |
| ΔfH°gas | 192.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [6.24; 6.74] | eV |
|
| IE | 6.28 ± 0.02 | eV | NIST |
| IE | 6.74 ± 0.05 | eV | NIST |
| IE | 6.24 ± 0.01 | eV | NIST |
| IE | 6.24 ± 0.01 | eV | NIST |
| IE | 6.60 ± 0.10 | eV | NIST |
| logPoct/wat | 1.873 | Crippen Calculated Property | |
| McVol | 83.580 | ml/mol | McGowan Calculated Property |
| Tboil | 386.12 | K | Relay (1.0) Calculated Property |
| Tfus | 290.73 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [129.60; 192.83] | J/mol×K | [380.36; 594.79] |
|
| Cp,gas | 129.60 | J/mol×K | 380.36 | Joback Calculated Property |
| Cp,gas | 142.18 | J/mol×K | 416.10 | Joback Calculated Property |
| Cp,gas | 153.89 | J/mol×K | 451.84 | Joback Calculated Property |
| Cp,gas | 164.75 | J/mol×K | 487.58 | Joback Calculated Property |
| Cp,gas | 174.84 | J/mol×K | 523.32 | Joback Calculated Property |
| Cp,gas | 184.18 | J/mol×K | 559.06 | Joback Calculated Property |
| Cp,gas | 192.83 | J/mol×K | 594.79 | Joback Calculated Property |
| η | [0.0002850; 0.0012422] | Pa×s | [191.16; 380.36] |
|
| η | 0.0012422 | Pa×s | 191.16 | Joback Calculated Property |
| η | 0.0008169 | Pa×s | 222.69 | Joback Calculated Property |
| η | 0.0005961 | Pa×s | 254.23 | Joback Calculated Property |
| η | 0.0004663 | Pa×s | 285.76 | Joback Calculated Property |
| η | 0.0003830 | Pa×s | 317.29 | Joback Calculated Property |
| η | 0.0003260 | Pa×s | 348.83 | Joback Calculated Property |
| η | 0.0002850 | Pa×s | 380.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cycloheptatrienyl radical.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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