- InChI
- InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
- InChI Key
- XBRWELTXMQSEIN-UHFFFAOYSA-N
- Formula
- C12H18O4
- SMILES
- CCCCOc1c(OCCCC)c(=O)c1=O
- Molecular Weight1
- 226.27
- Other Names
-
- 3,4-Dibutoxy-3-cyclobutene-1,2-dione
- Dibutyl squarate
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.8127 | Relay (1.0) Calculated Property | |
| ΔfG° | -419.21 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -536.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 77.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.640 | Crippen Calculated Property | |
| McVol | 179.660 | ml/mol | McGowan Calculated Property |
| Pc | 2021.30 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 550.84 | K | Relay (1.0) Calculated Property |
| Tc | 757.87 | K | Relay (1.0) Calculated Property |
| Tfus | 268.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.706 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [412.20; 429.00] | K | [0.07; 0.40] |
|
| Tboilr | 412.20 | K | 0.07 | NIST |
| Tboilr | 429.00 ± 2.00 | K | 0.40 | NIST |
Similar Compounds
Find more compounds similar to 3,4-DIBUTOXY-3-CYCLOBUTENE-1,2-DIONE.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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