- InChI
- InChI=1S/C11H10O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2-9H,1H2/b9-3+
- InChI Key
- VQMPPKIHOBTQQK-YCRREMRBSA-N
- Formula
- C11H10O
- SMILES
- C=CC=CC(=O)c1ccccc1
- Molecular Weight1
- 158.20
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.4086 | Relay (1.0) Calculated Property | |
| ΔfG° | 193.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 56.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.611 | Crippen Calculated Property | |
| McVol | 135.060 | ml/mol | McGowan Calculated Property |
| Pc | 3135.00 | kPa | Joback Calculated Property |
| Inp | [1611.00; 1611.00] |
|
|
| Inp | 1611.00 | NIST | |
| Inp | 1611.00 | NIST | |
| Tboil | 513.62 | K | Relay (1.0) Calculated Property |
| Tc | 734.34 | K | Relay (1.0) Calculated Property |
| Tfus | 319.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.472 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [158.69; 398.23] | 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 | -5.08300e+01 | |||
| Coefficient B | 9.41900e-01 | |||
| Coefficient C | -6.93800e-04 | |||
| Coefficient D | 2.00960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 204.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 277.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 306.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 331.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 351.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 369.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 384.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 398.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026717; 0.0002121] | Pa×s | [283.24; 531.34] |
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 | -1.13511e+01 | |||
| Coefficient B | 1.53689e+03 | |||
| 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. | 283.24 | |||
| Temperature range, max. | 531.34 | |||
| η | 0.0026717 | Pa×s | 283.24 | Calculated Property |
| η | 0.0016511 | Pa×s | 310.81 | Calculated Property |
| η | 0.0011036 | Pa×s | 338.37 | Calculated Property |
| η | 0.0007838 | Pa×s | 365.94 | Calculated Property |
| η | 0.0005841 | Pa×s | 393.51 | Calculated Property |
| η | 0.0004523 | Pa×s | 421.07 | Calculated Property |
| η | 0.0003614 | Pa×s | 448.64 | Calculated Property |
| η | 0.0002964 | Pa×s | 476.21 | Calculated Property |
| η | 0.0002484 | Pa×s | 503.78 | Calculated Property |
| η | 0.0002121 | Pa×s | 531.34 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Phenyl-2,4-pentadiynone.
Sources
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