- InChI
- InChI=1S/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3
- InChI Key
- XJRYQLPELPLPHZ-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CCCCc1ccc(C(=O)OC)cc1
- Molecular Weight1
- 192.26
- Other Names
-
- methyl 4-butylbenzoate
- 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 | 0.6093 | Relay (1.0) Calculated Property | |
| ΔfG° | -157.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -365.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.816 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2381.86 | kPa | Joback Calculated Property |
| Inp | 1543.00 | NIST | |
| Tboil | 537.54 | K | Relay (1.0) Calculated Property |
| Tc | 734.08 | K | Relay (1.0) Calculated Property |
| Tfus | 263.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.607 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [221.68; 524.96] | 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 | -2.21700e+00 | |||
| Coefficient B | 9.50640e-01 | |||
| Coefficient C | -4.98560e-04 | |||
| Coefficient D | 7.51000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 221.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 275.02 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 322.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 365.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 403.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 436.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 464.51 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 488.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 508.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 524.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024516; 0.0001916] | Pa×s | [306.27; 538.06] |
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 | -1.19282e+01 | |||
| Coefficient B | 1.81224e+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. | 306.27 | |||
| Temperature range, max. | 538.06 | |||
| η | 0.0024516 | Pa×s | 306.27 | Calculated Property |
| η | 0.0015492 | Pa×s | 332.02 | Calculated Property |
| η | 0.0010459 | Pa×s | 357.78 | Calculated Property |
| η | 0.0007443 | Pa×s | 383.53 | Calculated Property |
| η | 0.0005529 | Pa×s | 409.29 | Calculated Property |
| η | 0.0004254 | Pa×s | 435.04 | Calculated Property |
| η | 0.0003370 | Pa×s | 460.79 | Calculated Property |
| η | 0.0002737 | Pa×s | 486.55 | Calculated Property |
| η | 0.0002270 | Pa×s | 512.30 | Calculated Property |
| η | 0.0001916 | Pa×s | 538.06 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, methyl ester.
Sources
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