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	[599.85; 686.89]	J/mol×K	[689.85; 898.54]
Cp,gas	599.85	J/mol×K	689.85	Joback Calculated Property
Cp,gas	617.36	J/mol×K	724.63	Joback Calculated Property
Cp,gas	633.67	J/mol×K	759.41	Joback Calculated Property
Cp,gas	648.77	J/mol×K	794.20	Joback Calculated Property
Cp,gas	662.67	J/mol×K	828.98	Joback Calculated Property
Cp,gas	675.37	J/mol×K	863.76	Joback Calculated Property
Cp,gas	686.89	J/mol×K	898.54	Joback Calculated Property
η	[0.0001438; 0.0020133]	Pa×s	[379.63; 689.85]
η	0.0020133	Pa×s	379.63	Joback Calculated Property
η	0.0009964	Pa×s	431.33	Joback Calculated Property
η	0.0005733	Pa×s	483.04	Joback Calculated Property
η	0.0003670	Pa×s	534.74	Joback Calculated Property
η	0.0002542	Pa×s	586.44	Joback Calculated Property
η	0.0001869	Pa×s	638.15	Joback Calculated Property
η	0.0001438	Pa×s	689.85	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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