- InChI
- InChI=1S/C21H34O2/c1-3-5-7-8-9-10-11-12-18-23-21(22)20-16-14-19(15-17-20)13-6-4-2/h14-17H,3-13,18H2,1-2H3
- InChI Key
- CLFVRPLNUBPRAQ-UHFFFAOYSA-N
- Formula
- C21H34O2
- SMILES
- CCCCCCCCCCOC(=O)c1ccc(CCCC)cc1
- Molecular Weight1
- 318.49
- 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 | 0.9722 | Relay (1.0) Calculated Property | |
| ΔfG° | -81.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -563.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.327 | Crippen Calculated Property | |
| McVol | 290.430 | ml/mol | McGowan Calculated Property |
| Pc | 1178.47 | kPa | Joback Calculated Property |
| Inp | 2411.10 | NIST | |
| Tboil | 634.23 | K | Relay (1.0) Calculated Property |
| Tc | 829.55 | K | Relay (1.0) Calculated Property |
| Tfus | 270.20 | K | Relay (1.0) Calculated Property |
| Vc | 1.108 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [412.60; 989.28] | 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 | -1.03980e+01 | |||
| Coefficient B | 1.80564e+00 | |||
| Coefficient C | -9.88160e-04 | |||
| Coefficient D | 1.82200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 412.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 512.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 602.60 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 682.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 753.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 815.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 869.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 916.26 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 955.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 989.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012423; 0.0000959] | Pa×s | [407.70; 671.30] |
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 | -1.32144e+01 | |||
| Coefficient B | 2.65968e+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. | 407.70 | |||
| Temperature range, max. | 671.30 | |||
| η | 0.0012423 | Pa×s | 407.70 | Calculated Property |
| η | 0.0008023 | Pa×s | 436.99 | Calculated Property |
| η | 0.0005474 | Pa×s | 466.28 | Calculated Property |
| η | 0.0003908 | Pa×s | 495.57 | Calculated Property |
| η | 0.0002896 | Pa×s | 524.85 | Calculated Property |
| η | 0.0002216 | Pa×s | 554.14 | Calculated Property |
| η | 0.0001741 | Pa×s | 583.43 | Calculated Property |
| η | 0.0001400 | Pa×s | 612.72 | Calculated Property |
| η | 0.0001149 | Pa×s | 642.01 | Calculated Property |
| η | 0.0000959 | Pa×s | 671.30 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, decyl ester.
Sources
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