Chemical Properties of Isophthalic acid, 1-adamantylmethyl propyl ester

InChI

InChI=1S/C22H28O4/c1-2-6-25-20(23)18-4-3-5-19(10-18)21(24)26-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h3-5,10,15-17H,2,6-9,11-14H2,1H3

InChI Key

YFRRZWAZAJHLLZ-UHFFFAOYSA-N

Formula

C22H28O4

SMILES

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

Molecular Weight¹

356.46

• 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	0.8433		Relay (1.0) Calculated Property
ΔfG°	-73.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-813.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.04	kJ/mol	Joback Calculated Property
ΔvapH°	103.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.06	eV	Relay (1.0) Calculated Property
log10WS	-6.35		Relay (1.0) Calculated Property
logPoct/wat	4.627		Crippen Calculated Property
McVol	279.380	ml/mol	McGowan Calculated Property
Pc	1606.42	kPa	Joback Calculated Property
Inp	[2914.00; 2914.00]
Inp	2914.00		NIST
Inp	2914.00		NIST
Tboil	698.64	K	Relay (1.0) Calculated Property
Tc	957.34	K	Relay (1.0) Calculated Property
Tfus	422.05	K	Relay (1.0) Calculated Property
Vc	1.043	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[953.39; 1077.41]	J/mol×K	[907.06; 1137.76]
Cp,gas	953.39	J/mol×K	907.06	Joback Calculated Property
Cp,gas	973.99	J/mol×K	945.51	Joback Calculated Property
Cp,gas	994.33	J/mol×K	983.96	Joback Calculated Property
Cp,gas	1014.61	J/mol×K	1022.41	Joback Calculated Property
Cp,gas	1035.07	J/mol×K	1060.86	Joback Calculated Property
Cp,gas	1055.93	J/mol×K	1099.31	Joback Calculated Property
Cp,gas	1077.41	J/mol×K	1137.76	Joback Calculated Property

Similar Compounds

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

Sources

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

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