Chemical Properties of Benzoic acid 5-ethoxy-4-methoxy-2-methoxymethyl-tetrahydro-pyran-3-yl ester

InChI

InChI=1S/C17H24O6/c1-4-22-16-9-14(12(10-19-2)8-15(16)20-3)17(18)23-13-6-5-7-21-11-13/h8-9,13H,4-7,10-11H2,1-3H3

InChI Key

OHNJATDBEBQAOB-UHFFFAOYSA-N

Formula

C17H24O6

SMILES

CCOc1cc(C(=O)OC2CCCOC2)c(COC)cc1OC

Molecular Weight¹

324.37

• 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°	40.41	kJ/mol	Joback Calculated Property
logPoct/wat	2.576		Crippen Calculated Property
McVol	246.690	ml/mol	McGowan Calculated Property
Inp	[2096.31; 2135.14]
Inp	2096.31		NIST
Inp	2135.14		NIST
Inp	2096.31		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	[358.30; 836.93]	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			5.00520e+01
Coefficient B			1.23616e+00
Coefficient C			-3.70580e-04
Coefficient D			-7.87000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.30	J/mol×K	273.00	Calculated Property
Cp,gas	437.51	J/mol×K	353.78	Calculated Property
Cp,gas	510.79	J/mol×K	434.56	Calculated Property
Cp,gas	577.90	J/mol×K	515.33	Calculated Property
Cp,gas	638.58	J/mol×K	596.11	Calculated Property
Cp,gas	692.60	J/mol×K	676.89	Calculated Property
Cp,gas	739.68	J/mol×K	757.67	Calculated Property
Cp,gas	779.60	J/mol×K	838.44	Calculated Property
Cp,gas	812.10	J/mol×K	919.22	Calculated Property
Cp,gas	836.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004039; 0.0000625]	Pa×s	[488.30; 712.14]	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			-1.37491e+01
Coefficient B			2.89793e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			488.30
Temperature range, max.			712.14
η	0.0004039	Pa×s	488.30	Calculated Property
η	0.0003029	Pa×s	513.17	Calculated Property
η	0.0002333	Pa×s	538.04	Calculated Property
η	0.0001839	Pa×s	562.91	Calculated Property
η	0.0001479	Pa×s	587.79	Calculated Property
η	0.0001211	Pa×s	612.66	Calculated Property
η	0.0001007	Pa×s	637.53	Calculated Property
η	0.0000849	Pa×s	662.40	Calculated Property
η	0.0000725	Pa×s	687.27	Calculated Property
η	0.0000625	Pa×s	712.14	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid 5-ethoxy-4-methoxy-2-methoxymethyl-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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