- InChI
- InChI=1S/C12H14O3/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3
- InChI Key
- PRVCXYNUWAQGLL-UHFFFAOYSA-N
- Formula
- C12H14O3
- SMILES
- CC(=O)CCCOC(=O)c1ccccc1
- Molecular Weight1
- 206.24
- 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 | 0.6496 | Relay (1.0) Calculated Property | |
| ΔfG° | -276.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -466.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.213 | Crippen Calculated Property | |
| McVol | 165.190 | ml/mol | McGowan Calculated Property |
| Pc | 2574.11 | kPa | Joback Calculated Property |
| Inp | [1635.00; 1635.00] |
|
|
| Inp | 1635.00 | NIST | |
| Inp | 1635.00 | NIST | |
| Tboil | 575.39 | K | Relay (1.0) Calculated Property |
| Tc | 775.14 | K | Relay (1.0) Calculated Property |
| Tfus | 296.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.600 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [220.05; 517.02] | 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 | -9.15700e+00 | |||
| Coefficient B | 9.82120e-01 | |||
| Coefficient C | -5.46900e-04 | |||
| Coefficient D | 9.09600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 220.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 273.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 321.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 364.17 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 401.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 433.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 460.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 483.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 502.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 517.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0025685; 0.0002148] | Pa×s | [343.68; 576.88] |
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 | -1.21030e+01 | |||
| Coefficient B | 2.10969e+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. | 343.68 | |||
| Temperature range, max. | 576.88 | |||
| η | 0.0025685 | Pa×s | 343.68 | Calculated Property |
| η | 0.0016703 | Pa×s | 369.59 | Calculated Property |
| η | 0.0011491 | Pa×s | 395.50 | Calculated Property |
| η | 0.0008278 | Pa×s | 421.41 | Calculated Property |
| η | 0.0006194 | Pa×s | 447.32 | Calculated Property |
| η | 0.0004785 | Pa×s | 473.24 | Calculated Property |
| η | 0.0003796 | Pa×s | 499.15 | Calculated Property |
| η | 0.0003081 | Pa×s | 525.06 | Calculated Property |
| η | 0.0002551 | Pa×s | 550.97 | Calculated Property |
| η | 0.0002148 | Pa×s | 576.88 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-oxopentyl ester.
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