- InChI
- InChI=1S/C10H9NO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
- InChI Key
- OSPRTYTUQJCKFF-UHFFFAOYSA-N
- Formula
- C10H9NO
- SMILES
- N#CCCC(=O)c1ccccc1
- Molecular Weight1
- 159.19
- 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 | 0.5482 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -5149.96 ± 0.46 | kJ/mol | NIST |
| ΔfG° | 149.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 30.00 ± 0.46 | kJ/mol | NIST |
| ΔfH°solid | -71.46 ± 0.46 | kJ/mol | NIST |
| ΔfusH° | 18.80 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 102.00 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 78.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.81 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.173 | Crippen Calculated Property | |
| McVol | 130.950 | ml/mol | McGowan Calculated Property |
| Pc | 3055.79 | kPa | Joback Calculated Property |
| Tboil | 558.71 | K | Relay (1.0) Calculated Property |
| Tc | 800.97 | K | Relay (1.0) Calculated Property |
| Tfus | 339.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.473 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 108.50 | kJ/mol | 325.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [162.66; 382.21] | 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 | -1.57480e+01 | |||
| Coefficient B | 7.81700e-01 | |||
| Coefficient C | -5.01700e-04 | |||
| Coefficient D | 1.17960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 162.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 203.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 270.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 296.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 320.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 339.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 356.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 370.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 382.21 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to .beta.-Cyanopropiophenone.
Sources
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