Chemical Properties of Isophthalic acid, 1-adamantylmethyl octyl ester

InChI

InChI=1S/C27H38O4/c1-2-3-4-5-6-7-11-30-25(28)23-9-8-10-24(15-23)26(29)31-19-27-16-20-12-21(17-27)14-22(13-20)18-27/h8-10,15,20-22H,2-7,11-14,16-19H2,1H3

InChI Key

ZBIFSFGFTFIBOJ-UHFFFAOYSA-N

Formula

C27H38O4

SMILES

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

Molecular Weight¹

426.59

• 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).
• 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
ΔfG°	-31.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-658.01	kJ/mol	Joback Calculated Property
ΔfusH°	51.99	kJ/mol	Joback Calculated Property
ΔvapH°	95.40	kJ/mol	Joback Calculated Property
log10WS	-7.79		Crippen Calculated Property
logPoct/wat	6.577		Crippen Calculated Property
McVol	349.830	ml/mol	McGowan Calculated Property
Pc	1129.86	kPa	Joback Calculated Property
Inp	[3452.00; 3452.00]
Inp	3452.00		NIST
Inp	3452.00		NIST
Tboil	1021.46	K	Joback Calculated Property
Tc	1253.72	K	Joback Calculated Property
Tfus	647.27	K	Joback Calculated Property
Vc	1.347	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1274.37; 1428.98]	J/mol×K	[1021.46; 1253.72]
Cp,gas	1274.37	J/mol×K	1021.46	Joback Calculated Property
Cp,gas	1298.92	J/mol×K	1060.17	Joback Calculated Property
Cp,gas	1323.62	J/mol×K	1098.88	Joback Calculated Property
Cp,gas	1348.72	J/mol×K	1137.59	Joback Calculated Property
Cp,gas	1374.48	J/mol×K	1176.30	Joback Calculated Property
Cp,gas	1401.15	J/mol×K	1215.01	Joback Calculated Property
Cp,gas	1428.98	J/mol×K	1253.72	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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