Chemical Properties of Isophthalic acid, 1-adamantylmethyl heptyl ester

InChI

InChI=1S/C26H36O4/c1-2-3-4-5-6-10-29-24(27)22-8-7-9-23(14-22)25(28)30-18-26-15-19-11-20(16-26)13-21(12-19)17-26/h7-9,14,19-21H,2-6,10-13,15-18H2,1H3

InChI Key

XNOIWDXCNVECIU-UHFFFAOYSA-N

Formula

C26H36O4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c1

Molecular Weight¹

412.56

• 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	1.0024		Relay (1.0) Calculated Property
ΔfG°	-40.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-901.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.40	kJ/mol	Joback Calculated Property
ΔvapH°	118.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-7.39		Relay (1.0) Calculated Property
logPoct/wat	6.187		Crippen Calculated Property
McVol	335.740	ml/mol	McGowan Calculated Property
Pc	1206.47	kPa	Joback Calculated Property
Inp	[3350.00; 3350.00]
Inp	3350.00		NIST
Inp	3350.00		NIST
Tboil	725.13	K	Relay (1.0) Calculated Property
Tc	990.35	K	Relay (1.0) Calculated Property
Tfus	410.26	K	Relay (1.0) Calculated Property
Vc	1.259	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1208.27; 1355.13]	J/mol×K	[998.58; 1228.76]
Cp,gas	1208.27	J/mol×K	998.58	Joback Calculated Property
Cp,gas	1231.81	J/mol×K	1036.94	Joback Calculated Property
Cp,gas	1255.41	J/mol×K	1075.31	Joback Calculated Property
Cp,gas	1279.29	J/mol×K	1113.67	Joback Calculated Property
Cp,gas	1303.72	J/mol×K	1152.03	Joback Calculated Property
Cp,gas	1328.91	J/mol×K	1190.40	Joback Calculated Property
Cp,gas	1355.13	J/mol×K	1228.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 1-adamantylmethyl heptyl ester.

Sources

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

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