- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [86.03; 257.29] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -7.12700e+01 | |||
| Coefficient B | 7.16400e-01 | |||
| Coefficient C | -5.60840e-04 | |||
| Coefficient D | 1.73000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 86.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 119.64 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 148.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 172.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 193.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 210.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 224.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 237.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 247.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 257.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012422; 0.0002506] | Pa×s | [191.16; 416.36] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -9.65068e+00 | |||
| Coefficient B | 5.65790e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 191.16 | |||
| Temperature range, max. | 416.36 | |||
| η | 0.0012422 | Pa×s | 191.16 | Calculated Property |
| η | 0.0008819 | Pa×s | 216.18 | Calculated Property |
| η | 0.0006722 | Pa×s | 241.20 | Calculated Property |
| η | 0.0005392 | Pa×s | 266.23 | Calculated Property |
| η | 0.0004492 | Pa×s | 291.25 | Calculated Property |
| η | 0.0003852 | Pa×s | 316.27 | Calculated Property |
| η | 0.0003379 | Pa×s | 341.29 | Calculated Property |
| η | 0.0003017 | Pa×s | 366.31 | Calculated Property |
| η | 0.0002733 | Pa×s | 391.33 | Calculated Property |
| η | 0.0002506 | Pa×s | 416.36 | 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
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