- InChI
- InChI=1S/C13H21BrO4/c1-9(15)17-7-12-3-11(6-14)4-13(5-12)8-18-10(2)16/h11-13H,3-8H2,1-2H3
- InChI Key
- QFBQQXCSNNKORI-UHFFFAOYSA-N
- Formula
- C13H21BrO4
- SMILES
-
CC(=O)OCC1CC(CBr)CC(COC(C)=O)C
1 - Molecular Weight1
- 321.21
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.6509 | Relay (... Calculated Property | |
| ΔfG° | -385.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -931.72 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 34.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.12 | kJ/mol | Relay (... Calculated Property |
| IE | 9.06 | eV | Relay (... Calculated Property |
| log10WS | -3.59 | Relay (... Calculated Property | |
| logPoct/wat | 2.540 | Crippen Calculated Property | |
| McVol | 215.550 | ml/mol | McGowan Calculated Property |
| Pc | 2131.49 | kPa | Joback Calculated Property |
| Inp | 1974.00 | NIST | |
| Tboil | 613.56 | K | Relay (... Calculated Property |
| Tc | 777.54 | K | Relay (... Calculated Property |
| Tfus | 350.25 | K | Relay (... Calculated Property |
| Vc | 0.753 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [611.81; 695.86] | J/mol×K | [725.79; 938.32] | 
|
| Cp,gas | 611.81 | J/mol×K | 725.79 | Joback Calculated Property |
| Cp,gas | 628.69 | J/mol×K | 761.21 | Joback Calculated Property |
| Cp,gas | 644.42 | J/mol×K | 796.63 | Joback Calculated Property |
| Cp,gas | 659.00 | J/mol×K | 832.05 | Joback Calculated Property |
| Cp,gas | 672.44 | J/mol×K | 867.48 | Joback Calculated Property |
| Cp,gas | 684.72 | J/mol×K | 902.90 | Joback Calculated Property |
| Cp,gas | 695.86 | J/mol×K | 938.32 | Joback Calculated Property |
| η | [0.0001831; 0.0013037] | Pa×s | [439.29; 725.79] |
|
| η | 0.0013037 | Pa×s | 439.29 | Joback Calculated Property |
| η | 0.0008006 | Pa×s | 487.04 | Joback Calculated Property |
| η | 0.0005364 | Pa×s | 534.79 | Joback Calculated Property |
| η | 0.0003838 | Pa×s | 582.54 | Joback Calculated Property |
| η | 0.0002888 | Pa×s | 630.29 | Joback Calculated Property |
| η | 0.0002263 | Pa×s | 678.04 | Joback Calculated Property |
| η | 0.0001831 | Pa×s | 725.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Bromomethyl-3,5-bis-(Hydroxymethyl)cyclohexane diacetate.
Sources
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