- InChI
- InChI=1S/C22H36O2/c1-3-5-7-8-9-10-11-12-13-19-24-22(23)21-17-15-20(16-18-21)14-6-4-2/h15-18H,3-14,19H2,1-2H3
- InChI Key
- XFOYGDIKWLFABX-UHFFFAOYSA-N
- Formula
- C22H36O2
- SMILES
-
CCCCCCCCCCCOC(=O)c1ccc(CCCC)cc
1 - Molecular Weight1
- 332.52
- 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 | 1.0078 | Relay (1.0) Calculated Property | |
| ΔfG° | -73.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -584.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.717 | Crippen Calculated Property | |
| McVol | 304.520 | ml/mol | McGowan Calculated Property |
| Pc | 1104.47 | kPa | Joback Calculated Property |
| Inp | 2428.60 | NIST | |
| Tboil | 641.22 | K | Relay (1.0) Calculated Property |
| Tc | 837.43 | K | Relay (1.0) Calculated Property |
| Tfus | 274.21 | K | Relay (1.0) Calculated Property |
| Vc | 1.164 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.82; 1040.87] | 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 | -1.13070e+01 | |||
| Coefficient B | 1.90064e+00 | |||
| Coefficient C | -1.04256e-03 | |||
| Coefficient D | 1.94100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 433.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 539.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 633.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 717.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 792.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 857.73 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 914.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 963.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1005.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1040.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011167; 0.0000856] | Pa×s | [418.97; 687.73] |
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 | -1.33703e+01 | |||
| Coefficient B | 2.75384e+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. | 418.97 | |||
| Temperature range, max. | 687.73 | |||
| η | 0.0011167 | Pa×s | 418.97 | Calculated Property |
| η | 0.0007211 | Pa×s | 448.83 | Calculated Property |
| η | 0.0004918 | Pa×s | 478.69 | Calculated Property |
| η | 0.0003508 | Pa×s | 508.56 | Calculated Property |
| η | 0.0002598 | Pa×s | 538.42 | Calculated Property |
| η | 0.0001986 | Pa×s | 568.28 | Calculated Property |
| η | 0.0001559 | Pa×s | 598.14 | Calculated Property |
| η | 0.0001252 | Pa×s | 628.01 | Calculated Property |
| η | 0.0001026 | Pa×s | 657.87 | Calculated Property |
| η | 0.0000856 | Pa×s | 687.73 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, undecyl ester.
Sources
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