Chemical Properties of Benzoic acid 4,5-dimethoxy-2-methoxy methyl-tetrahydro-pyran-3-yl ester

InChI

InChI=1S/C16H22O6/c1-18-9-11-7-14(19-2)15(20-3)8-13(11)16(17)22-12-5-4-6-21-10-12/h7-8,12H,4-6,9-10H2,1-3H3

InChI Key

ZSWIENPEDRKNNH-UHFFFAOYSA-N

Formula

C16H22O6

SMILES

COCc1cc(OC)c(OC)cc1C(=O)OC1CCCOC1

Molecular Weight¹

310.35

• 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°	37.82	kJ/mol	Joback Calculated Property
logPoct/wat	2.186		Crippen Calculated Property
McVol	232.600	ml/mol	McGowan Calculated Property
Inp	[2034.39; 2073.71]
Inp	2034.39		NIST
Inp	2073.71		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	[337.09; 785.34]	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			5.09610e+01
Coefficient B			1.14116e+00
Coefficient C			-3.16180e-04
Coefficient D			-9.06000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	337.09	J/mol×K	273.00	Calculated Property
Cp,gas	411.09	J/mol×K	353.78	Calculated Property
Cp,gas	479.72	J/mol×K	434.56	Calculated Property
Cp,gas	542.67	J/mol×K	515.33	Calculated Property
Cp,gas	599.67	J/mol×K	596.11	Calculated Property
Cp,gas	650.43	J/mol×K	676.89	Calculated Property
Cp,gas	694.67	J/mol×K	757.67	Calculated Property
Cp,gas	732.09	J/mol×K	838.44	Calculated Property
Cp,gas	762.41	J/mol×K	919.22	Calculated Property
Cp,gas	785.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004453; 0.0000694]	Pa×s	[477.03; 697.78]	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			-1.35943e+01
Coefficient B			2.80377e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			477.03
Temperature range, max.			697.78
η	0.0004453	Pa×s	477.03	Calculated Property
η	0.0003341	Pa×s	501.56	Calculated Property
η	0.0002574	Pa×s	526.08	Calculated Property
η	0.0002030	Pa×s	550.61	Calculated Property
η	0.0001634	Pa×s	575.14	Calculated Property
η	0.0001339	Pa×s	599.67	Calculated Property
η	0.0001114	Pa×s	624.19	Calculated Property
η	0.0000940	Pa×s	648.72	Calculated Property
η	0.0000803	Pa×s	673.25	Calculated Property
η	0.0000694	Pa×s	697.78	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid 4,5-dimethoxy-2-methoxy methyl-tetrahydro-pyran-3-yl ester.

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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