Chemical Properties of Isophthalic acid, heptyl pentafluorobenzyl ester

InChI

InChI=1S/C22H21F5O4/c1-2-3-4-5-6-10-30-21(28)13-8-7-9-14(11-13)22(29)31-12-15-16(23)18(25)20(27)19(26)17(15)24/h7-9,11H,2-6,10,12H2,1H3

InChI Key

KENQWTRUQXOWFH-UHFFFAOYSA-N

Formula

C22H21F5O4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)c1

Molecular Weight¹

444.39

• 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	1.0593		Relay (1.0) Calculated Property
ΔfG°	-1140.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-1434.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.46	kJ/mol	Joback Calculated Property
ΔvapH°	101.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-8.24		Relay (1.0) Calculated Property
logPoct/wat	5.866		Crippen Calculated Property
McVol	297.050	ml/mol	McGowan Calculated Property
Pc	1196.48	kPa	Joback Calculated Property
Inp	[2701.00; 2701.00]
Inp	2701.00		NIST
Inp	2701.00		NIST
Tboil	664.03	K	Relay (1.0) Calculated Property
Tc	871.12	K	Relay (1.0) Calculated Property
Tfus	320.78	K	Relay (1.0) Calculated Property
Vc	1.106	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[927.67; 982.92]	J/mol×K	[934.93; 1145.41]
Cp,gas	927.67	J/mol×K	934.93	Joback Calculated Property
Cp,gas	939.93	J/mol×K	970.01	Joback Calculated Property
Cp,gas	950.95	J/mol×K	1005.09	Joback Calculated Property
Cp,gas	960.74	J/mol×K	1040.17	Joback Calculated Property
Cp,gas	969.33	J/mol×K	1075.25	Joback Calculated Property
Cp,gas	976.72	J/mol×K	1110.33	Joback Calculated Property
Cp,gas	982.92	J/mol×K	1145.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, heptyl pentafluorobenzyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.