Chemical Properties of Isophthalic acid, 2-bromo-4-fluorophenyl isobutyl ester

InChI

InChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3

InChI Key

VDQQAFYESLIENV-UHFFFAOYSA-N

Formula

C18H16BrFO4

SMILES

CC(C)COC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1

Molecular Weight¹

395.22

• 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°	-354.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-640.86	kJ/mol	Joback Calculated Property
ΔfusH°	39.71	kJ/mol	Joback Calculated Property
ΔvapH°	85.74	kJ/mol	Joback Calculated Property
log10WS	-6.31		Crippen Calculated Property
logPoct/wat	4.620		Crippen Calculated Property
McVol	251.110	ml/mol	McGowan Calculated Property
Pc	2056.76	kPa	Joback Calculated Property
Inp	[2615.00; 2615.00]
Inp	2615.00		NIST
Inp	2615.00		NIST
Tboil	897.11	K	Joback Calculated Property
Tc	1132.09	K	Joback Calculated Property
Tfus	572.73	K	Joback Calculated Property
Vc	0.950	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[706.08; 757.14]	J/mol×K	[897.11; 1132.09]
Cp,gas	706.08	J/mol×K	897.11	Joback Calculated Property
Cp,gas	717.50	J/mol×K	936.27	Joback Calculated Property
Cp,gas	727.71	J/mol×K	975.44	Joback Calculated Property
Cp,gas	736.74	J/mol×K	1014.60	Joback Calculated Property
Cp,gas	744.64	J/mol×K	1053.76	Joback Calculated Property
Cp,gas	751.43	J/mol×K	1092.92	Joback Calculated Property
Cp,gas	757.14	J/mol×K	1132.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-bromo-4-fluorophenyl isobutyl ester.

Sources

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

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