- InChI
- InChI=1S/C10H10O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
- InChI Key
- WZLKRAJHCPNZAA-UHFFFAOYSA-N
- Formula
- C10H10O2
- SMILES
- CC(=O)C(=O)Cc1ccccc1
- Molecular Weight1
- 162.19
- Other Names
-
- 1-phenylbutane-2, 3-dione
- 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.
- Ip : 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 | 0.4720 | Relay (1.0) Calculated Property | |
| ΔfG° | -112.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -203.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.387 | Crippen Calculated Property | |
| McVol | 131.140 | ml/mol | McGowan Calculated Property |
| Pc | 3376.28 | kPa | Joback Calculated Property |
| Inp | [1211.00; 1230.00] |
|
|
| Inp | 1211.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Inp | 1211.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Ip | [2003.00; 2003.00] |
|
|
| Ip | 2003.00 | NIST | |
| Ip | 2003.00 | NIST | |
| Tboil | 505.09 | K | Relay (1.0) Calculated Property |
| Tc | 748.02 | K | Relay (1.0) Calculated Property |
| Tfus | 301.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.485 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [162.21; 394.75] | 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 | -2.53890e+01 | |||
| Coefficient B | 8.18920e-01 | |||
| Coefficient C | -5.14000e-04 | |||
| Coefficient D | 1.15220e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 162.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 242.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 275.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 304.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 329.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 350.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 367.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 382.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 394.75 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026820; 0.0003035] | Pa×s | [328.74; 550.59] |
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 | -1.13292e+01 | |||
| Coefficient B | 1.77784e+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. | 328.74 | |||
| Temperature range, max. | 550.59 | |||
| η | 0.0026820 | Pa×s | 328.74 | Calculated Property |
| η | 0.0018392 | Pa×s | 353.39 | Calculated Property |
| η | 0.0013249 | Pa×s | 378.04 | Calculated Property |
| η | 0.0009935 | Pa×s | 402.69 | Calculated Property |
| η | 0.0007701 | Pa×s | 427.34 | Calculated Property |
| η | 0.0006138 | Pa×s | 451.99 | Calculated Property |
| η | 0.0005008 | Pa×s | 476.64 | Calculated Property |
| η | 0.0004169 | Pa×s | 501.29 | Calculated Property |
| η | 0.0003530 | Pa×s | 525.94 | Calculated Property |
| η | 0.0003035 | Pa×s | 550.59 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-phenyl-2,3-butanedione.
Sources
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