Chemical Properties of 1,3-Dioxane, 2-isopentyl-4-(2-pentenyl), 2S,4R

InChI

InChI=1S/C14H26O2/c1-4-5-6-7-13-10-11-15-14(16-13)9-8-12(2)3/h5-6,12-14H,4,7-11H2,1-3H3/b6-5+/t13-,14+/m1/s1

InChI Key

LZKQPIVTALJJKY-BUHQSOCUSA-N

Formula

C14H26O2

SMILES

CC/C=C/C[C@@H]1CCO[C@H](CCC(C)C)O1

Molecular Weight¹

226.36

• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.56	kJ/mol	Joback Calculated Property
logPoct/wat	3.910		Crippen Calculated Property
McVol	204.700	ml/mol	McGowan Calculated Property
I	[1663.00; 1663.00]
I	1663.00		NIST
I	1663.00		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	[287.03; 742.33]	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			-5.07260e+01
Coefficient B			1.44936e+00
Coefficient C			-8.22600e-04
Coefficient D			1.66300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	287.03	J/mol×K	273.00	Calculated Property
Cp,gas	366.43	J/mol×K	353.78	Calculated Property
Cp,gas	437.41	J/mol×K	434.56	Calculated Property
Cp,gas	500.48	J/mol×K	515.33	Calculated Property
Cp,gas	556.17	J/mol×K	596.11	Calculated Property
Cp,gas	605.01	J/mol×K	676.89	Calculated Property
Cp,gas	647.52	J/mol×K	757.67	Calculated Property
Cp,gas	684.22	J/mol×K	838.44	Calculated Property
Cp,gas	715.65	J/mol×K	919.22	Calculated Property
Cp,gas	742.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0062441; 0.0002115]	Pa×s	[283.74; 552.90]	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			-1.20299e+01
Coefficient B			1.97306e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			283.74
Temperature range, max.			552.90
η	0.0062441	Pa×s	283.74	Calculated Property
η	0.0032175	Pa×s	313.65	Calculated Property
η	0.0018608	Pa×s	343.55	Calculated Property
η	0.0011748	Pa×s	373.46	Calculated Property
η	0.0007940	Pa×s	403.37	Calculated Property
η	0.0005665	Pa×s	433.27	Calculated Property
η	0.0004222	Pa×s	463.18	Calculated Property
η	0.0003261	Pa×s	493.09	Calculated Property
η	0.0002594	Pa×s	522.99	Calculated Property
η	0.0002115	Pa×s	552.90	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxane, 2-isopentyl-4-(2-pentenyl), 2S,4R.

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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