Chemical Properties of Phthalic acid, 5-ethyl-1,3-dioxan-5-yl hexyl ester

InChI

InChI=1S/C21H30O6/c1-3-5-6-9-12-26-19(22)17-10-7-8-11-18(17)20(23)27-15-21(4-2)13-24-16-25-14-21/h7-8,10-11H,3-6,9,12-16H2,1-2H3

InChI Key

QJTFIVPVBIEMKC-UHFFFAOYSA-N

Formula

C21H30O6

SMILES

CCCCCCOC(=O)c1ccccc1C(=O)OCC1(CC)COCOC1

Molecular Weight¹

378.46

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9668		Relay (1.0) Calculated Property
ΔfG°	-392.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-1061.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.87	kJ/mol	Joback Calculated Property
ΔvapH°	105.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.33	eV	Relay (1.0) Calculated Property
log10WS	-4.74		Relay (1.0) Calculated Property
logPoct/wat	3.981		Crippen Calculated Property
McVol	298.750	ml/mol	McGowan Calculated Property
Pc	1486.14	kPa	Joback Calculated Property
Inp	[2886.00; 2886.00]
Inp	2886.00		NIST
Inp	2886.00		NIST
Tboil	681.16	K	Relay (1.0) Calculated Property
Tc	890.79	K	Relay (1.0) Calculated Property
Tfus	296.57	K	Relay (1.0) Calculated Property
Vc	1.096	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[997.35; 1100.49]	J/mol×K	[937.81; 1161.58]
Cp,gas	997.35	J/mol×K	937.81	Joback Calculated Property
Cp,gas	1015.74	J/mol×K	975.10	Joback Calculated Property
Cp,gas	1033.49	J/mol×K	1012.40	Joback Calculated Property
Cp,gas	1050.72	J/mol×K	1049.69	Joback Calculated Property
Cp,gas	1067.54	J/mol×K	1086.99	Joback Calculated Property
Cp,gas	1084.09	J/mol×K	1124.28	Joback Calculated Property
Cp,gas	1100.49	J/mol×K	1161.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 5-ethyl-1,3-dioxan-5-yl hexyl ester.

Sources

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

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