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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[294.33; 713.69]	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			-3.64700e+00
Coefficient B			1.23654e+00
Coefficient C			-5.35800e-04
Coefficient D			1.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	294.33	J/mol×K	273.00	Calculated Property
Cp,gas	367.49	J/mol×K	353.78	Calculated Property
Cp,gas	433.88	J/mol×K	434.56	Calculated Property
Cp,gas	493.56	J/mol×K	515.33	Calculated Property
Cp,gas	546.59	J/mol×K	596.11	Calculated Property
Cp,gas	593.01	J/mol×K	676.89	Calculated Property
Cp,gas	632.88	J/mol×K	757.67	Calculated Property
Cp,gas	666.25	J/mol×K	838.44	Calculated Property
Cp,gas	693.17	J/mol×K	919.22	Calculated Property
Cp,gas	713.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020133; 0.0001966]	Pa×s	[379.63; 628.98]	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			-1.20759e+01
Coefficient B			2.22763e+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.			379.63
Temperature range, max.			628.98
η	0.0020133	Pa×s	379.63	Calculated Property
η	0.0013507	Pa×s	407.34	Calculated Property
η	0.0009535	Pa×s	435.04	Calculated Property
η	0.0007017	Pa×s	462.75	Calculated Property
η	0.0005346	Pa×s	490.45	Calculated Property
η	0.0004194	Pa×s	518.16	Calculated Property
η	0.0003372	Pa×s	545.86	Calculated Property
η	0.0002768	Pa×s	573.57	Calculated Property
η	0.0002315	Pa×s	601.27	Calculated Property
η	0.0001966	Pa×s	628.98	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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