- InChI
- InChI=1S/C10H8O/c11-10-6-9(7-10)8-4-2-1-3-5-8/h1-6H,7H2
- InChI Key
- IVOQFIKQFGCRBQ-UHFFFAOYSA-N
- Formula
- C10H8O
- SMILES
- O=C1C=C(c2ccccc2)C1
- Molecular Weight1
- 144.17
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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 | 0.3889 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5106.30 ± 1.20 | kJ/mol | NIST |
| ΔfG° | 99.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 82.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | 27.80 | kJ/mol | NIST |
| ΔfusH° | 11.00 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 58.60 | kJ/mol | NIST |
| ΔvapH° | 65.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.043 | Crippen Calculated Property | |
| McVol | 114.410 | ml/mol | McGowan Calculated Property |
| Pc | 3891.64 | kPa | Joback Calculated Property |
| Tboil | 539.31 | K | Relay (1.0) Calculated Property |
| Tc | 776.32 | K | Relay (1.0) Calculated Property |
| Tfus | 303.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [132.21; 356.36] | 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 | -4.29000e+01 | |||
| Coefficient B | 7.58900e-01 | |||
| Coefficient C | -4.56840e-04 | |||
| Coefficient D | 9.72000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 132.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 172.71 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 208.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.17 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 267.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 291.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 312.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 329.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 344.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 356.36 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylcyclobutenone.
Sources
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