Chemical Properties of 1-Bromomethyl-3,5-bis-(Hydroxymethyl)cyclohexane diacetate

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)C1

Molecular Weight¹

321.21

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• 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
• Joback Method
• McGowan Method
• NIST Webbook

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