- InChI
- InChI=1S/C22H30O2/c1-2-3-4-16-5-7-20(8-6-16)21(23)24-15-22-12-17-9-18(13-22)11-19(10-17)14-22/h5-8,17-19H,2-4,9-15H2,1H3
- InChI Key
- OFLCWOOKKFWXER-UHFFFAOYSA-N
- Formula
- C22H30O2
- SMILES
-
CCCCc1ccc(C(=O)OCC23CC4CC(CC(C
4)C2)C3)cc1 - Molecular Weight1
- 326.47
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.7605 | Relay (1.0) Calculated Property | |
| ΔfG° | 160.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -520.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.402 | Crippen Calculated Property | |
| McVol | 271.940 | ml/mol | McGowan Calculated Property |
| Pc | 1548.78 | kPa | Joback Calculated Property |
| Inp | [2533.80; 2533.80] |
|
|
| Inp | 2533.80 | NIST | |
| Inp | 2533.80 | NIST | |
| Tboil | 686.94 | K | Relay (1.0) Calculated Property |
| Tc | 938.48 | K | Relay (1.0) Calculated Property |
| Tfus | 417.50 | K | Relay (1.0) Calculated Property |
| Vc | 1.013 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [900.79; 1027.08] | J/mol×K | [830.77; 1057.09] |
|
| Cp,gas | 900.79 | J/mol×K | 830.77 | Joback Calculated Property |
| Cp,gas | 922.55 | J/mol×K | 868.49 | Joback Calculated Property |
| Cp,gas | 943.71 | J/mol×K | 906.21 | Joback Calculated Property |
| Cp,gas | 964.51 | J/mol×K | 943.93 | Joback Calculated Property |
| Cp,gas | 985.19 | J/mol×K | 981.65 | Joback Calculated Property |
| Cp,gas | 1005.96 | J/mol×K | 1019.37 | Joback Calculated Property |
| Cp,gas | 1027.08 | J/mol×K | 1057.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, 1-adamantylmethyl ester.
Sources
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