Chemical Properties of Terephthalic acid, di((5-ethyl-1,3-dioxan-5-yl)methyl) ester

InChI

InChI=1S/C22H30O8/c1-3-21(9-25-15-26-10-21)13-29-19(23)17-5-7-18(8-6-17)20(24)30-14-22(4-2)11-27-16-28-12-22/h5-8H,3-4,9-16H2,1-2H3

InChI Key

PXJAMMPILFAJIR-UHFFFAOYSA-N

Formula

C22H30O8

SMILES

CCC1(COC(=O)c2ccc(C(=O)OCC3(CC)COCOC3)cc2)COCOC1

Molecular Weight¹

422.47

• 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	0.9664		Relay (1.0) Calculated Property
ΔfG°	-537.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1379.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.95	kJ/mol	Joback Calculated Property
ΔvapH°	120.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-4.17		Relay (1.0) Calculated Property
logPoct/wat	2.802		Crippen Calculated Property
McVol	313.720	ml/mol	McGowan Calculated Property
Pc	1655.15	kPa	Joback Calculated Property
Inp	[3664.00; 3664.00]
Inp	3664.00		NIST
Inp	3664.00		NIST
Tboil	722.35	K	Relay (1.0) Calculated Property
Tc	941.95	K	Relay (1.0) Calculated Property
Tfus	363.48	K	Relay (1.0) Calculated Property
Vc	1.183	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1131.50; 1301.31]	J/mol×K	[1034.38; 1282.10]
Cp,gas	1131.50	J/mol×K	1034.38	Joback Calculated Property
Cp,gas	1156.91	J/mol×K	1075.67	Joback Calculated Property
Cp,gas	1183.09	J/mol×K	1116.95	Joback Calculated Property
Cp,gas	1210.32	J/mol×K	1158.24	Joback Calculated Property
Cp,gas	1238.90	J/mol×K	1199.53	Joback Calculated Property
Cp,gas	1269.13	J/mol×K	1240.81	Joback Calculated Property
Cp,gas	1301.31	J/mol×K	1282.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, di((5-ethyl-1,3-dioxan-5-yl)methyl) ester.

Sources

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

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