Chemical Properties of Isophthalic acid, 1-adamantylmethyl hexyl ester

InChI

InChI=1S/C25H34O4/c1-2-3-4-5-9-28-23(26)21-7-6-8-22(13-21)24(27)29-17-25-14-18-10-19(15-25)12-20(11-18)16-25/h6-8,13,18-20H,2-5,9-12,14-17H2,1H3

InChI Key

KCVPOSJGDLNQMP-UHFFFAOYSA-N

Formula

C25H34O4

SMILES

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

Molecular Weight¹

398.54

• 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	0.9634		Relay (1.0) Calculated Property
ΔfG°	-48.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-879.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.81	kJ/mol	Joback Calculated Property
ΔvapH°	115.25	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-7.11		Relay (1.0) Calculated Property
logPoct/wat	5.797		Crippen Calculated Property
McVol	321.650	ml/mol	McGowan Calculated Property
Pc	1291.14	kPa	Joback Calculated Property
Inp	[3247.00; 3247.00]
Inp	3247.00		NIST
Inp	3247.00		NIST
Tboil	717.92	K	Relay (1.0) Calculated Property
Tc	983.25	K	Relay (1.0) Calculated Property
Tfus	411.70	K	Relay (1.0) Calculated Property
Vc	1.205	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1143.12; 1283.19]	J/mol×K	[975.70; 1204.74]
Cp,gas	1143.12	J/mol×K	975.70	Joback Calculated Property
Cp,gas	1165.77	J/mol×K	1013.87	Joback Calculated Property
Cp,gas	1188.40	J/mol×K	1052.05	Joback Calculated Property
Cp,gas	1211.22	J/mol×K	1090.22	Joback Calculated Property
Cp,gas	1234.47	J/mol×K	1128.39	Joback Calculated Property
Cp,gas	1258.38	J/mol×K	1166.57	Joback Calculated Property
Cp,gas	1283.19	J/mol×K	1204.74	Joback Calculated Property

Similar Compounds

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

Sources

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

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