- InChI
- InChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
- InChI Key
- INVWRXWYYVMFQC-UHFFFAOYSA-N
- Formula
- C12H14O2
- SMILES
- CC(C)=CCOC(=O)c1ccccc1
- Molecular Weight1
- 190.24
- Other Names
-
- 3-Methyl-2-butenyl benzoate
- Prenyl benzoate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.5084 | Relay (1.0) Calculated Property | |
| ΔfG° | -76.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -261.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.810 | Crippen Calculated Property | |
| McVol | 159.320 | ml/mol | McGowan Calculated Property |
| Pc | 2558.51 | kPa | Joback Calculated Property |
| Inp | [1453.00; 1453.00] |
|
|
| Inp | 1453.00 | NIST | |
| Inp | 1453.00 | NIST | |
| Tboil | 535.01 | K | Relay (1.0) Calculated Property |
| Tc | 735.37 | K | Relay (1.0) Calculated Property |
| Tfus | 263.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.573 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [205.28; 497.15] | 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 | -3.03890e+01 | |||
| Coefficient B | 1.03004e+00 | |||
| Coefficient C | -6.51700e-04 | |||
| Coefficient D | 1.49200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 205.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.06 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 306.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 347.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 383.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 414.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 440.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 463.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 481.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 497.15 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZOIC ACID, 3-METHYL-2-BUTENYL ESTER.
Sources
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