- InChI
- InChI=1S/C16H24O2/c1-3-5-7-13-18-16(17)15-11-9-14(10-12-15)8-6-4-2/h9-12H,3-8,13H2,1-2H3
- InChI Key
- MGYQMQQYADSZEK-UHFFFAOYSA-N
- Formula
- C16H24O2
- SMILES
- CCCCCOC(=O)c1ccc(CCCC)cc1
- Molecular Weight1
- 248.36
- 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 | 0.7846 | Relay (1.0) Calculated Property | |
| ΔfG° | -123.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -458.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.376 | Crippen Calculated Property | |
| McVol | 219.980 | ml/mol | McGowan Calculated Property |
| Pc | 1689.34 | kPa | Joback Calculated Property |
| Inp | [1910.70; 1910.70] |
|
|
| Inp | 1910.70 | NIST | |
| Inp | 1910.70 | NIST | |
| Tboil | 592.90 | K | Relay (1.0) Calculated Property |
| Tc | 783.05 | K | Relay (1.0) Calculated Property |
| Tfus | 244.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.832 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [306.53; 731.33] | 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 | -5.85300e+00 | |||
| Coefficient B | 1.33064e+00 | |||
| Coefficient C | -7.16160e-04 | |||
| Coefficient D | 1.22700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 306.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 380.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 447.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 506.47 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 558.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 604.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 644.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 678.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 707.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 731.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019534; 0.0001526] | Pa×s | [351.35; 594.69] |
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 | -1.24681e+01 | |||
| Coefficient B | 2.18888e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 351.35 | |||
| Temperature range, max. | 594.69 | |||
| η | 0.0019534 | Pa×s | 351.35 | Calculated Property |
| η | 0.0012516 | Pa×s | 378.39 | Calculated Property |
| η | 0.0008510 | Pa×s | 405.43 | Calculated Property |
| η | 0.0006072 | Pa×s | 432.46 | Calculated Property |
| η | 0.0004508 | Pa×s | 459.50 | Calculated Property |
| η | 0.0003460 | Pa×s | 486.54 | Calculated Property |
| η | 0.0002730 | Pa×s | 513.58 | Calculated Property |
| η | 0.0002206 | Pa×s | 540.61 | Calculated Property |
| η | 0.0001819 | Pa×s | 567.65 | Calculated Property |
| η | 0.0001526 | Pa×s | 594.69 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, pentyl ester.
Sources
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