Chemical Properties of 1,2-Diacetoxy-3-(2-methoxyphenoxy)propane

InChI

InChI=1S/C14H18O6/c1-10(15)18-8-12(20-11(2)16)9-19-14-7-5-4-6-13(14)17-3/h4-7,12H,8-9H2,1-3H3

InChI Key

HPQAMKIXSOVULB-UHFFFAOYSA-N

Formula

C14H18O6

SMILES

COc1ccccc1OCC(COC(C)=O)OC(C)=O

Molecular Weight¹

282.29

Other Names

• Guaifenesin, acetylated

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-971.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.26	kJ/mol	Joback Calculated Property
log10WS	-1.94		Relay (1.0) Calculated Property
logPoct/wat	1.569		Crippen Calculated Property
McVol	210.980	ml/mol	McGowan Calculated Property
Inp	[1865.00; 1865.00]
Inp	1865.00		NIST
Inp	1865.00		NIST
Tboil	607.60	K	Relay (1.0) Calculated Property
Tfus	319.03	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[310.94; 673.79]	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			7.06920e+01
Coefficient B			9.65360e-01
Coefficient C			-2.93960e-04
Coefficient D			-6.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	310.94	J/mol×K	273.00	Calculated Property
Cp,gas	372.40	J/mol×K	353.78	Calculated Property
Cp,gas	429.08	J/mol×K	434.56	Calculated Property
Cp,gas	480.76	J/mol×K	515.33	Calculated Property
Cp,gas	527.23	J/mol×K	596.11	Calculated Property
Cp,gas	568.26	J/mol×K	676.89	Calculated Property
Cp,gas	603.66	J/mol×K	757.67	Calculated Property
Cp,gas	633.18	J/mol×K	838.44	Calculated Property
Cp,gas	656.64	J/mol×K	919.22	Calculated Property
Cp,gas	673.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009641; 0.0000794]	Pa×s	[400.60; 640.29]	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			-1.36151e+01
Coefficient B			2.67228e+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.			400.60
Temperature range, max.			640.29
η	0.0009641	Pa×s	400.60	Calculated Property
η	0.0006361	Pa×s	427.23	Calculated Property
η	0.0004407	Pa×s	453.86	Calculated Property
η	0.0003180	Pa×s	480.50	Calculated Property
η	0.0002374	Pa×s	507.13	Calculated Property
η	0.0001825	Pa×s	533.76	Calculated Property
η	0.0001439	Pa×s	560.39	Calculated Property
η	0.0001159	Pa×s	587.02	Calculated Property
η	0.0000951	Pa×s	613.66	Calculated Property
η	0.0000794	Pa×s	640.29	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Diacetoxy-3-(2-methoxyphenoxy)propane.

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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