- InChI
- InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
- InChI Key
- KWHUHTFXMNQHAA-UHFFFAOYSA-N
- Formula
- C11H12O
- SMILES
- O=C1CCCCc2ccccc21
- Molecular Weight1
- 160.21
- CAS
- 826-73-3
- Other Names
-
- 1-Benzosuberanone
- 2,3,4,6-tetrahydro-1H-benzocyclohepten-1-one
- 2,3-Benzosuberone
- 5-Benzocycloheptanone
- 5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-
- 6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-one
- 6,7,8,9-Tetrahydrobenzobicyclohepten-5-one
- 6,7,8,9-Tetrahydrobenzocyclohepten-5-one
- Benzo(b)cycloheptan-1-one
- Benzosuberone
- Benzsuberone
- NSC 87961
- «alpha»-Benzosuberone
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.4429 | Relay (1.0) Calculated Property | |
| ΔfG° | 66.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -110.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.596 | Crippen Calculated Property | |
| McVol | 132.800 | ml/mol | McGowan Calculated Property |
| Pc | 3419.86 | kPa | Joback Calculated Property |
| Tboil | 543.20 | K | NIST |
| Tc | 818.23 | K | Relay (1.0) Calculated Property |
| Tfus | 297.79 | K | Relay (1.0) Calculated Property |
| Vc | 0.468 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 69.00 | kJ/mol | 298.15 | Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.01; 441.03] | 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 | -5.67100e+01 | |||
| Coefficient B | 9.00300e-01 | |||
| Coefficient C | -4.77560e-04 | |||
| Coefficient D | 7.50000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 250.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 290.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 326.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 357.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 383.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 406.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 425.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 441.03 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Benzosuberone.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study
- Joback Method
- McGowan Method
- NIST Webbook
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