Chemical Properties of 1,3-bis-(Bromomethyl)-5-hydroxymethylcyclohexane, acetate

InChI

InChI=1S/C11H18Br2O2/c1-8(14)15-7-11-3-9(5-12)2-10(4-11)6-13/h9-11H,2-7H2,1H3

InChI Key

XIWIVBCWZGLHNO-UHFFFAOYSA-N

Formula

C11H18Br2O2

SMILES

CC(=O)OCC1CC(CBr)CC(CBr)C1

Molecular Weight¹

342.07

• 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

Property	Value	Unit	Source
ΔfusH°	33.16	kJ/mol	Joback Calculated Property
logPoct/wat	3.372		Crippen Calculated Property
McVol	197.430	ml/mol	McGowan Calculated Property
Inp	[1955.00; 1955.00]
Inp	1955.00		NIST
Inp	1955.00		NIST

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[249.56; 611.47]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.90470e+01
Coefficient B			1.13952e+00
Coefficient C			-5.93000e-04
Coefficient D			8.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.56	J/mol×K	273.00	Calculated Property
Cp,gas	313.59	J/mol×K	353.78	Calculated Property
Cp,gas	371.05	J/mol×K	434.56	Calculated Property
Cp,gas	422.20	J/mol×K	515.33	Calculated Property
Cp,gas	467.31	J/mol×K	596.11	Calculated Property
Cp,gas	506.63	J/mol×K	676.89	Calculated Property
Cp,gas	540.45	J/mol×K	757.67	Calculated Property
Cp,gas	569.02	J/mol×K	838.44	Calculated Property
Cp,gas	592.60	J/mol×K	919.22	Calculated Property
Cp,gas	611.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020262; 0.0002708]	Pa×s	[374.56; 613.72]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.13660e+01
Coefficient B			1.93437e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			374.56
Temperature range, max.			613.72
η	0.0020262	Pa×s	374.56	Calculated Property
η	0.0014391	Pa×s	401.13	Calculated Property
η	0.0010665	Pa×s	427.71	Calculated Property
η	0.0008186	Pa×s	454.28	Calculated Property
η	0.0006470	Pa×s	480.86	Calculated Property
η	0.0005241	Pa×s	507.43	Calculated Property
η	0.0004335	Pa×s	534.00	Calculated Property
η	0.0003651	Pa×s	560.58	Calculated Property
η	0.0003123	Pa×s	587.15	Calculated Property
η	0.0002708	Pa×s	613.72	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-bis-(Bromomethyl)-5-hydroxymethylcyclohexane, acetate.

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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