- InChI
- InChI=1S/C18H31O3P/c1-6-7-13-20-22(19,17-11-9-8-10-12-17)21-15-16(2)14-18(3,4)5/h8-12,16H,6-7,13-15H2,1-5H3
- InChI Key
- SCBNWSPIIYIJGC-UHFFFAOYSA-N
- Formula
- C18H31O3P
- SMILES
-
CCCCOP(=O)(OCC(C)CC(C)(C)C)c1c
cccc1 - Molecular Weight1
- 326.41
- 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).
- 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 | 0.7207 | Relay (1.0) Calculated Property | |
| ΔfG° | -176.61 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -696.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 92.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.411 | Crippen Calculated Property | |
| McVol | 278.790 | ml/mol | McGowan Calculated Property |
| Pc | 1274.11 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2098.00; 2098.00] |
|
|
| Inp | 2098.00 | NIST | |
| Inp | 2098.00 | NIST | |
| Tboil | 632.42 | K | Relay (1.0) Calculated Property |
| Tc | 808.50 | K | Relay (1.0) Calculated Property |
| Tfus | 257.69 | K | Relay (1.0) Calculated Property |
| Vc | 1.018 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Phenylphosphonic acid, 2,4,4-trimethylpentyl butyl ester.
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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