- InChI
- InChI=1S/C18H18O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2
- InChI Key
- SQAHPYZABTWPNY-UHFFFAOYSA-N
- Formula
- C18H18O3
- SMILES
-
O=C(CCc1ccccc1)OC(=O)CCc1ccccc
1 - Molecular Weight1
- 282.33
- 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 | 0.7443 | Relay (1.0) Calculated Property | |
| ΔfG° | -113.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -391.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.322 | Crippen Calculated Property | |
| McVol | 225.970 | ml/mol | McGowan Calculated Property |
| Pc | 2036.39 | kPa | Joback Calculated Property |
| Inp | [2295.70; 2295.70] |
|
|
| Inp | 2295.70 | NIST | |
| Inp | 2295.70 | NIST | |
| Tboil | 639.61 | K | Relay (1.0) Calculated Property |
| Tc | 877.92 | K | Relay (1.0) Calculated Property |
| Tfus | 310.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.832 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [290.08; 708.04] | 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 | -4.85160e+01 | |||
| Coefficient B | 1.47320e+00 | |||
| Coefficient C | -9.04500e-04 | |||
| Coefficient D | 1.87860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 290.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 367.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 436.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 496.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 548.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 592.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 630.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 661.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 687.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 708.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012556; 0.0001210] | Pa×s | [437.72; 703.87] |
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 | -1.28669e+01 | |||
| Coefficient B | 2.70807e+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. | 437.72 | |||
| Temperature range, max. | 703.87 | |||
| η | 0.0012556 | Pa×s | 437.72 | Calculated Property |
| η | 0.0008488 | Pa×s | 467.29 | Calculated Property |
| η | 0.0006012 | Pa×s | 496.86 | Calculated Property |
| η | 0.0004427 | Pa×s | 526.44 | Calculated Property |
| η | 0.0003367 | Pa×s | 556.01 | Calculated Property |
| η | 0.0002633 | Pa×s | 585.58 | Calculated Property |
| η | 0.0002108 | Pa×s | 615.15 | Calculated Property |
| η | 0.0001723 | Pa×s | 644.72 | Calculated Property |
| η | 0.0001433 | Pa×s | 674.29 | Calculated Property |
| η | 0.0001210 | Pa×s | 703.87 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylpropanoic anhydride.
Sources
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