- InChI
- InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
- InChI Key
- NOUZOVBGCDDMSX-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
-
CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C
)C)=C1 - Molecular Weight1
- 220.31
- CAS
- 3383-21-9
- Other Names
-
- 3,5-Di-tert-butyl-o-quinone
- 3,5-bis(1,1-dimethylethyl)-3,5-cyclohexadiene-1,2-dione
- 3,5-di-t-Butyl-o-benzoquinone
- 3,5-di-tert-Butyl-ortho-benzoquinone
- 3,5-di-tert-butyl-1,2-benzoquinone
- 3,5-di-tert-butyl-o-benzoquinone
- 3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione
- o-Benzoquinone, 3,5-di-tert-butyl-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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 |
|---|---|---|---|
| EA | 1.80 ± 0.09 | eV | NIST |
| ΔfG° | -99.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -457.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 8.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.31 | kJ/mol | Joback Calculated Property |
| IE | 8.81 | eV | NIST |
| log10WS | -3.36 | Crippen Calculated Property | |
| logPoct/wat | 3.083 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2115.83 | kPa | Joback Calculated Property |
| Tboil | 681.40 | K | Joback Calculated Property |
| Tc | 924.70 | K | Joback Calculated Property |
| Tfus | 388.50 | K | Standar... |
| Vc | 0.718 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [538.79; 632.77] | J/mol×K | [681.40; 924.70] | 
|
| Cp,gas | 538.79 | J/mol×K | 681.40 | Joback Calculated Property |
| Cp,gas | 557.81 | J/mol×K | 721.95 | Joback Calculated Property |
| Cp,gas | 575.45 | J/mol×K | 762.50 | Joback Calculated Property |
| Cp,gas | 591.74 | J/mol×K | 803.05 | Joback Calculated Property |
| Cp,gas | 606.71 | J/mol×K | 843.60 | Joback Calculated Property |
| Cp,gas | 620.37 | J/mol×K | 884.15 | Joback Calculated Property |
| Cp,gas | 632.77 | J/mol×K | 924.70 | Joback Calculated Property |
| ΔfusH | 26.53 | kJ/mol | 387.90 | NIST |
Similar Compounds
Find more compounds similar to 3,5-Cyclohexadiene-1,2-dione, 3,5-bis(1,1-dimethylethyl)-.
Sources
- Crippen Method
- Crippen Method
- Standard thermochemical characteristics of combustion and formation of 3,5-di-tert-butyl-o-benzoquinone and 3,6-di-tert-butyl-o-benzoquinone at T = 298.15 K
- Joback Method
- McGowan Method
- NIST Webbook
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