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_fusH° : Enthalpy of fusion 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
ω	0.9634		Relay (1.0) Calculated Property
ΔfusH°	49.97	kJ/mol	Joback 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	1218.29	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	985.56	K	Relay (1.0) Calculated Property
Tfus	399.76	K	Relay (1.0) Calculated Property
Vc	1.207	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[436.91; 1158.74]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.88524e+02
Coefficient B			2.83932e+00
Coefficient C			-2.20256e-03
Coefficient D			7.10500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	436.91	J/mol×K	273.00	Calculated Property
Cp,gas	571.75	J/mol×K	353.78	Calculated Property
Cp,gas	687.69	J/mol×K	434.56	Calculated Property
Cp,gas	786.98	J/mol×K	515.33	Calculated Property
Cp,gas	871.85	J/mol×K	596.11	Calculated Property
Cp,gas	944.57	J/mol×K	676.89	Calculated Property
Cp,gas	1007.36	J/mol×K	757.67	Calculated Property
Cp,gas	1062.49	J/mol×K	838.44	Calculated Property
Cp,gas	1112.20	J/mol×K	919.22	Calculated Property
Cp,gas	1158.74	J/mol×K	1000.00	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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