Chemical Properties of Isophthalic acid, 1-adamantylmethyl nonyl ester

InChI

InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-12-31-26(29)24-10-9-11-25(16-24)27(30)32-20-28-17-21-13-22(18-28)15-23(14-21)19-28/h9-11,16,21-23H,2-8,12-15,17-20H2,1H3

InChI Key

QOZGXXKUQOHYPP-UHFFFAOYSA-N

Formula

C28H40O4

SMILES

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

Molecular Weight¹

440.61

• 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	1.0791		Relay (1.0) Calculated Property
ΔfG°	-23.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-943.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.58	kJ/mol	Joback Calculated Property
ΔvapH°	126.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-7.96		Relay (1.0) Calculated Property
logPoct/wat	6.967		Crippen Calculated Property
McVol	363.920	ml/mol	McGowan Calculated Property
Pc	1060.33	kPa	Joback Calculated Property
Inp	[4141.00; 4141.00]
Inp	4141.00		NIST
Inp	4141.00		NIST
Tboil	738.42	K	Relay (1.0) Calculated Property
Tc	1004.00	K	Relay (1.0) Calculated Property
Tfus	407.73	K	Relay (1.0) Calculated Property
Vc	1.367	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1341.40; 1504.91]	J/mol×K	[1044.34; 1279.67]
Cp,gas	1341.40	J/mol×K	1044.34	Joback Calculated Property
Cp,gas	1367.11	J/mol×K	1083.56	Joback Calculated Property
Cp,gas	1393.08	J/mol×K	1122.78	Joback Calculated Property
Cp,gas	1419.58	J/mol×K	1162.00	Joback Calculated Property
Cp,gas	1446.87	J/mol×K	1201.22	Joback Calculated Property
Cp,gas	1475.23	J/mol×K	1240.44	Joback Calculated Property
Cp,gas	1504.91	J/mol×K	1279.67	Joback Calculated Property

Similar Compounds

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

Sources

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

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