Chemical Properties of Isophthalic acid, 1-adamantylmethyl isohexyl ester

InChI

InChI=1S/C25H34O4/c1-17(2)5-4-8-28-23(26)21-6-3-7-22(12-21)24(27)29-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h3,6-7,12,17-20H,4-5,8-11,13-16H2,1-2H3

InChI Key

QYQHZYYLENRCTN-UHFFFAOYSA-N

Formula

C25H34O4

SMILES

CC(C)CCCOC(=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	0.9289		Relay (1.0) Calculated Property
ΔfG°	-50.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-902.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.29	kJ/mol	Joback Calculated Property
ΔvapH°	113.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
log10WS	-6.98		Relay (1.0) Calculated Property
logPoct/wat	5.653		Crippen Calculated Property
McVol	321.650	ml/mol	McGowan Calculated Property
Pc	1298.60	kPa	Joback Calculated Property
Inp	[3204.00; 3204.00]
Inp	3204.00		NIST
Inp	3204.00		NIST
Tboil	719.46	K	Relay (1.0) Calculated Property
Tc	979.99	K	Relay (1.0) Calculated Property
Tfus	425.62	K	Relay (1.0) Calculated Property
Vc	1.200	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1143.44; 1284.01]	J/mol×K	[975.26; 1206.09]
Cp,gas	1143.44	J/mol×K	975.26	Joback Calculated Property
Cp,gas	1166.20	J/mol×K	1013.73	Joback Calculated Property
Cp,gas	1188.91	J/mol×K	1052.20	Joback Calculated Property
Cp,gas	1211.81	J/mol×K	1090.67	Joback Calculated Property
Cp,gas	1235.14	J/mol×K	1129.14	Joback Calculated Property
Cp,gas	1259.12	J/mol×K	1167.61	Joback Calculated Property
Cp,gas	1284.01	J/mol×K	1206.09	Joback Calculated Property

Similar Compounds

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

Sources

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

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