- InChI
- InChI=1S/C22H24O4/c1-21(2)19(25-17(23)15-11-7-5-8-12-15)22(3,4)20(21)26-18(24)16-13-9-6-10-14-16/h5-14,19-20H,1-4H3
- InChI Key
- FODBNEVOMVOTBG-UHFFFAOYSA-N
- Formula
- C22H24O4
- SMILES
-
CC1(C)C(OC(=O)c2ccccc2)C(C)(C)
C1OC(=O)c1ccccc1 - Molecular Weight1
- 352.43
- 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).
- 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 | 0.7296 | Relay (1.0) Calculated Property | |
| ΔfG° | -247.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -562.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.504 | Crippen Calculated Property | |
| McVol | 277.340 | ml/mol | McGowan Calculated Property |
| Pc | 1584.75 | kPa | Joback Calculated Property |
| Tboil | 649.58 | K | Relay (1.0) Calculated Property |
| Tc | 935.99 | K | Relay (1.0) Calculated Property |
| Tfus | 370.31 | K | Relay (1.0) Calculated Property |
| Vc | 1.002 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [360.95; 949.65] | 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 | -1.71630e+02 | |||
| Coefficient B | 2.47208e+00 | |||
| Coefficient C | -2.11900e-03 | |||
| Coefficient D | 7.68200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 360.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 471.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 565.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 644.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 711.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 769.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 819.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 864.23 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 906.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 949.65 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Trans-1,3-cyclobutanediol-2,2,4,4-tetramethyl-, dibenzoate.
Sources
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