Chemical Properties of Guaiacyl hexanoate

InChI

InChI=1S/C13H18O3/c1-3-4-5-10-13(14)16-12-9-7-6-8-11(12)15-2/h6-9H,3-5,10H2,1-2H3

InChI Key

QERSHYZMPGXOIY-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

CCCCCC(=O)Oc1ccccc1OC

Molecular Weight¹

222.28

Other Names

• Guaiacyl n-caproate

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-502.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.64	kJ/mol	Joback Calculated Property
ΔvapH°	75.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-3.37		Relay (1.0) Calculated Property
logPoct/wat	3.181		Crippen Calculated Property
McVol	183.580	ml/mol	McGowan Calculated Property
Pc	2139.38	kPa	Joback Calculated Property
Inp	[1681.00; 1681.00]
Inp	1681.00		NIST
Inp	1681.00		NIST
I	[2296.00; 2296.00]
I	2296.00		NIST
I	2296.00		NIST
Tboil	553.01	K	Relay (1.0) Calculated Property
Tc	765.55	K	Relay (1.0) Calculated Property
Tfus	290.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[464.20; 545.00]	J/mol×K	[609.34; 809.11]
Cp,gas	464.20	J/mol×K	609.34	Joback Calculated Property
Cp,gas	479.75	J/mol×K	642.63	Joback Calculated Property
Cp,gas	494.46	J/mol×K	675.93	Joback Calculated Property
Cp,gas	508.33	J/mol×K	709.22	Joback Calculated Property
Cp,gas	521.37	J/mol×K	742.52	Joback Calculated Property
Cp,gas	533.59	J/mol×K	775.81	Joback Calculated Property
Cp,gas	545.00	J/mol×K	809.11	Joback Calculated Property
η	[0.0001187; 0.0016651]	Pa×s	[339.77; 609.34]
η	0.0016651	Pa×s	339.77	Joback Calculated Property
η	0.0008292	Pa×s	384.70	Joback Calculated Property
η	0.0004777	Pa×s	429.63	Joback Calculated Property
η	0.0003055	Pa×s	474.55	Joback Calculated Property
η	0.0002111	Pa×s	519.48	Joback Calculated Property
η	0.0001547	Pa×s	564.41	Joback Calculated Property
η	0.0001187	Pa×s	609.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to Guaiacyl hexanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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