- InChI
- InChI=1S/C13H18O2/c1-3-5-6-11-7-9-12(10-8-11)13(14)15-4-2/h7-10H,3-6H2,1-2H3
- InChI Key
- NKAVJELRFJVPEE-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCCCc1ccc(C(=O)OCC)cc1
- Molecular Weight1
- 206.28
- CAS
- 85100-62-5
- 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 | 0.6474 | Relay (1.0) Calculated Property | |
| ΔfG° | -149.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.206 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2173.43 | kPa | Joback Calculated Property |
| Inp | [1623.70; 1623.70] |
|
|
| Inp | 1623.70 | NIST | |
| Inp | 1623.70 | NIST | |
| Tboil | 555.85 | K | Relay (1.0) Calculated Property |
| Tc | 740.90 | K | Relay (1.0) Calculated Property |
| Tfus | 238.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.667 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [242.89; 576.55] | 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 | -3.12600e+00 | |||
| Coefficient B | 1.04564e+00 | |||
| Coefficient C | -5.52960e-04 | |||
| Coefficient D | 8.70000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 242.89 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 301.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 353.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 400.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 442.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 478.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 509.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 536.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 558.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 576.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023506; 0.0001836] | Pa×s | [317.54; 551.96] |
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 | -1.20567e+01 | |||
| Coefficient B | 1.90640e+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. | 317.54 | |||
| Temperature range, max. | 551.96 | |||
| η | 0.0023506 | Pa×s | 317.54 | Calculated Property |
| η | 0.0014911 | Pa×s | 343.59 | Calculated Property |
| η | 0.0010086 | Pa×s | 369.63 | Calculated Property |
| η | 0.0007182 | Pa×s | 395.68 | Calculated Property |
| η | 0.0005334 | Pa×s | 421.73 | Calculated Property |
| η | 0.0004101 | Pa×s | 447.77 | Calculated Property |
| η | 0.0003245 | Pa×s | 473.82 | Calculated Property |
| η | 0.0002631 | Pa×s | 499.87 | Calculated Property |
| η | 0.0002178 | Pa×s | 525.91 | Calculated Property |
| η | 0.0001836 | Pa×s | 551.96 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, ethyl ester.
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