- InChI
- InChI=1S/C15H14O2/c1-12-6-5-7-13(10-12)11-17-15(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3
- InChI Key
- PNDUDVIQWFVXIO-UHFFFAOYSA-N
- Formula
- C15H14O2
- SMILES
- Cc1cccc(COC(=O)c2ccccc2)c1
- Molecular Weight1
- 226.27
- 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 | 0.6042 | Relay (1.0) Calculated Property | |
| ΔfG° | -19.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -179.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.352 | Crippen Calculated Property | |
| McVol | 182.130 | ml/mol | McGowan Calculated Property |
| Pc | 2485.07 | kPa | Joback Calculated Property |
| Inp | 1901.00 | NIST | |
| Tboil | 591.51 | K | Relay (1.0) Calculated Property |
| Tc | 848.28 | K | Relay (1.0) Calculated Property |
| Tfus | 264.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.674 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [228.06; 561.21] | 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 | -3.88490e+01 | |||
| Coefficient B | 1.15672e+00 | |||
| Coefficient C | -6.92960e-04 | |||
| Coefficient D | 1.36300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 228.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 289.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 344.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 391.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 433.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 468.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 499.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 524.19 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 544.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 561.21 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015971; 0.0001428] | Pa×s | [366.50; 627.32] |
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 | -1.22462e+01 | |||
| Coefficient B | 2.12814e+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. | 366.50 | |||
| Temperature range, max. | 627.32 | |||
| η | 0.0015971 | Pa×s | 366.50 | Calculated Property |
| η | 0.0010436 | Pa×s | 395.48 | Calculated Property |
| η | 0.0007227 | Pa×s | 424.46 | Calculated Property |
| η | 0.0005246 | Pa×s | 453.44 | Calculated Property |
| η | 0.0003957 | Pa×s | 482.42 | Calculated Property |
| η | 0.0003082 | Pa×s | 511.40 | Calculated Property |
| η | 0.0002465 | Pa×s | 540.38 | Calculated Property |
| η | 0.0002018 | Pa×s | 569.36 | Calculated Property |
| η | 0.0001683 | Pa×s | 598.34 | Calculated Property |
| η | 0.0001428 | Pa×s | 627.32 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, (3-methylphenyl)methyl ester.
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