- InChI
- InChI=1S/C16H16O2/c1-3-13-7-9-14(10-8-13)16(17)18-15-6-4-5-12(2)11-15/h4-11H,3H2,1-2H3
- InChI Key
- HQCHUVGMZRKHRM-UHFFFAOYSA-N
- Formula
- C16H16O2
- SMILES
- CCc1ccc(C(=O)Oc2cccc(C)c2)cc1
- Molecular Weight1
- 240.30
- 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 | 0.6760 | Relay (1.0) Calculated Property | |
| ΔfG° | -20.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -245.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.777 | Crippen Calculated Property | |
| McVol | 196.220 | ml/mol | McGowan Calculated Property |
| Pc | 2231.30 | kPa | Joback Calculated Property |
| Inp | [1970.00; 1970.00] |
|
|
| Inp | 1970.00 | NIST | |
| Inp | 1970.00 | NIST | |
| Tboil | 610.09 | K | Relay (1.0) Calculated Property |
| Tc | 851.77 | K | Relay (1.0) Calculated Property |
| Tfus | 292.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.724 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [251.83; 609.76] | 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 | -2.54590e+01 | |||
| Coefficient B | 1.19224e+00 | |||
| Coefficient C | -6.80320e-04 | |||
| Coefficient D | 1.23300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 251.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 316.64 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 374.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 425.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 469.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 508.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 540.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 568.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 591.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 609.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011964; 0.0001336] | Pa×s | [390.29; 644.11] |
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 | -1.22911e+01 | |||
| Coefficient B | 2.17104e+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. | 390.29 | |||
| Temperature range, max. | 644.11 | |||
| η | 0.0011964 | Pa×s | 390.29 | Calculated Property |
| η | 0.0008224 | Pa×s | 418.49 | Calculated Property |
| η | 0.0005927 | Pa×s | 446.70 | Calculated Property |
| η | 0.0004441 | Pa×s | 474.90 | Calculated Property |
| η | 0.0003437 | Pa×s | 503.10 | Calculated Property |
| η | 0.0002733 | Pa×s | 531.30 | Calculated Property |
| η | 0.0002224 | Pa×s | 559.51 | Calculated Property |
| η | 0.0001847 | Pa×s | 587.71 | Calculated Property |
| η | 0.0001559 | Pa×s | 615.91 | Calculated Property |
| η | 0.0001336 | Pa×s | 644.11 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Ethylbenzoic acid, 3-methylphenyl ester.
Sources
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