- InChI
- InChI=1S/C27H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(28)24-19-21-25(22-20-24)27(2,3)4/h19-22H,5-18,23H2,1-4H3
- InChI Key
- WORLJKXGDQDFSS-UHFFFAOYSA-N
- Formula
- C27H46O2
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)c1ccc(C(
C)(C)C)cc1 - Molecular Weight1
- 402.65
- 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 | 1.1118 | Relay (1.0) Calculated Property | |
| ΔfG° | 48.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -689.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 121.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.622 | Crippen Calculated Property | |
| McVol | 374.970 | ml/mol | McGowan Calculated Property |
| Pc | 850.48 | kPa | Joback Calculated Property |
| Inp | [2988.00; 2988.00] |
|
|
| Inp | 2988.00 | NIST | |
| Inp | 2988.00 | NIST | |
| Tboil | 659.51 | K | Relay (1.0) Calculated Property |
| Tc | 871.50 | K | Relay (1.0) Calculated Property |
| Tfus | 306.74 | K | Relay (1.0) Calculated Property |
| Vc | 1.428 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1256.00; 1359.15] | J/mol×K | [921.88; 1129.18] |
|
| Cp,gas | 1256.00 | J/mol×K | 921.88 | Joback Calculated Property |
| Cp,gas | 1276.13 | J/mol×K | 956.43 | Joback Calculated Property |
| Cp,gas | 1294.98 | J/mol×K | 990.98 | Joback Calculated Property |
| Cp,gas | 1312.63 | J/mol×K | 1025.53 | Joback Calculated Property |
| Cp,gas | 1329.16 | J/mol×K | 1060.08 | Joback Calculated Property |
| Cp,gas | 1344.64 | J/mol×K | 1094.63 | Joback Calculated Property |
| Cp,gas | 1359.15 | J/mol×K | 1129.18 | Joback Calculated Property |
| η | [0.0000216; 0.0004559] | Pa×s | [507.57; 921.88] |
|
| η | 0.0004559 | Pa×s | 507.57 | Joback Calculated Property |
| η | 0.0002023 | Pa×s | 576.62 | Joback Calculated Property |
| η | 0.0001068 | Pa×s | 645.67 | Joback Calculated Property |
| η | 0.0000638 | Pa×s | 714.72 | Joback Calculated Property |
| η | 0.0000417 | Pa×s | 783.78 | Joback Calculated Property |
| η | 0.0000292 | Pa×s | 852.83 | Joback Calculated Property |
| η | 0.0000216 | Pa×s | 921.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-tert-butyl-, hexadecyl ester.
Sources
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