Chemical Properties of Isophthalic acid (CAS 121-91-5)

InChI

InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChI Key

QQVIHTHCMHWDBS-UHFFFAOYSA-N

Formula

C8H6O4

SMILES

O=C(O)c1cccc(C(=O)O)c1

Molecular Weight¹

166.13

CAS

121-91-5

Other Names

• 1,3-Benzenedicarboxylic acid
• Acide isophtalique
• Benzene,1,3-dicarboxylic acid
• IPA
• Kyselina isoftalova
• NSC 15310
• m-Benzenedicarboxylic acid
• m-Dicarboxybenzene
• m-Phthalic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• 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	0.8464		Relay (1.0) Calculated Property
ΔcH°solid	[-3217.85; -3202.60]	kJ/mol
ΔcH°solid	-3204.10 ± 1.50	kJ/mol	NIST
ΔcH°solid	-3202.60 ± 0.50	kJ/mol	NIST
ΔcH°solid	-3217.85	kJ/mol	NIST
ΔcH°solid	-3215.37	kJ/mol	NIST
ΔfG°	-412.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-647.09	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-803.04; -801.50]	kJ/mol
ΔfH°solid	-801.50 ± 1.50	kJ/mol	NIST
ΔfH°solid	-803.04	kJ/mol	NIST
ΔfusH°	21.50	kJ/mol	Joback Calculated Property
ΔsubH°	142.00 ± 0.70	kJ/mol	NIST
ΔvapH°	112.25	kJ/mol	Relay (1.0) Calculated Property
IE	10.00 ± 0.20	eV	NIST
log10WS	-1.83		Relay (1.0) Calculated Property
logPoct/wat	1.083		Crippen Calculated Property
McVol	114.700	ml/mol	McGowan Calculated Property
Pc	5406.57	kPa	Joback Calculated Property
Tboil	559.17	K	Relay (1.0) Calculated Property
Tc	852.88	K	Relay (1.0) Calculated Property
Tfus	621.20	K	Solid-Liquid Equilibria for Benzoic Acid + p-Toluic Acid + Chloroform, Benzoic Acid + p-Toluic Acid + Acetic Acid, and Terephthalic Acid + Isophthalic Acid + N,N-Dimethylformamide
Vc	0.409	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[282.80; 315.57]	J/mol×K	[706.20; 907.67]
Cp,gas	282.80	J/mol×K	706.20	Joback Calculated Property
Cp,gas	289.37	J/mol×K	739.78	Joback Calculated Property
Cp,gas	295.47	J/mol×K	773.36	Joback Calculated Property
Cp,gas	301.12	J/mol×K	806.93	Joback Calculated Property
Cp,gas	306.34	J/mol×K	840.51	Joback Calculated Property
Cp,gas	311.15	J/mol×K	874.09	Joback Calculated Property
Cp,gas	315.57	J/mol×K	907.67	Joback Calculated Property
Cp,solid	[201.70; 201.70]	J/mol×K	[323.00; 323.00]
Cp,solid	201.70	J/mol×K	323.00	NIST
Cp,solid	201.70	J/mol×K	323.00	NIST
η	[0.0000196; 0.0013822]	Pa×s	[440.36; 706.20]
η	0.0013822	Pa×s	440.36	Joback Calculated Property
η	0.0004918	Pa×s	484.67	Joback Calculated Property
η	0.0002081	Pa×s	528.97	Joback Calculated Property
η	0.0001006	Pa×s	573.28	Joback Calculated Property
η	0.0000539	Pa×s	617.59	Joback Calculated Property
η	0.0000314	Pa×s	661.89	Joback Calculated Property
η	0.0000196	Pa×s	706.20	Joback Calculated Property
ΔfusH	43.20	kJ/mol	617.40	NIST
ΔsubH	[106.70; 134.60]	kJ/mol	[450.00; 528.00]
ΔsubH	134.60 ± 1.60	kJ/mol	450.00	NIST
ΔsubH	114.20	kJ/mol	528.00	NIST
ΔsubH	106.70 ± 2.20	kJ/mol	528.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.81; 3941.63]	kPa	[619.15; 1007.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			2.32607e+02
Coefficient B			-2.87138e+04
Coefficient C			-2.91467e+01
Coefficient D			5.64805e-06
Temperature range, min.			619.15
Temperature range, max.			1007.00
Pvap	2.81	kPa	619.15	Calculated Property
Pvap	11.03	kPa	662.24	Calculated Property
Pvap	34.63	kPa	705.34	Calculated Property
Pvap	91.28	kPa	748.43	Calculated Property
Pvap	209.74	kPa	791.53	Calculated Property
Pvap	432.48	kPa	834.62	Calculated Property
Pvap	819.01	kPa	877.72	Calculated Property
Pvap	1450.79	kPa	920.81	Calculated Property
Pvap	2439.68	kPa	963.91	Calculated Property
Pvap	3941.63	kPa	1007.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid.

Mixtures

• Isophthalic acid + Formamide, N,N-dimethyl- + Terephthalic acid
• Isophthalic acid + Methyl Alcohol
• Isophthalic acid + 1-Propanol
• Isophthalic acid + Isopropyl Alcohol
• Isophthalic acid + 1-Butanol
• Isophthalic acid + 1-Pentanol
• Isophthalic acid + 1-Hexanol
• Isophthalic acid + Acetone
• Isophthalic acid + Ethanol
• Isophthalic acid + Ethyl Acetate
• Isophthalic acid + 2-Pyrrolidinone, 1-methyl-
• Isophthalic acid + Acetone + Water
• Isophthalic acid + Benzoic acid + Acetic acid
• Isophthalic acid + Acetic acid + Water
• Isophthalic acid + Acetic acid
• Isophthalic acid + Water
• Isophthalic acid + Isobutyl acetate
• Isophthalic acid + 2-Pyrrolidinone, 1-methyl- + Terephthalic acid
• Isophthalic acid + 2-Pyrrolidinone, 1-methyl- + 1,2-Benzenedicarboxylic acid
• Isophthalic acid + Tetrahydrofuran

Find more mixtures with Isophthalic acid.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Measurements of the solubilties of m-phthalic acid in acetone, ethanol and acetic ether
• Determination and prediction of solid-liquid phase equilibrium for quaternary system of terephthalic acid + isophthalic acid + phthalic acid + N-methyl-2-pyrrolidone at 303.15 K and 313.15 K
• Understanding the enhanced solubility of 1,3-benzenedicarboxylic acid in polar binary solvents of (acetone + water) at various temperatures
• Solubilities of Isophthalic Acid in Ternary Mixtures of Acetic Acid + Water + Benzoic Acid from 292.55 to 372.10 K
• Solubilities of 1,3-benzenedicarboxylic acid in Water+ Acetic Acid Solutions
• Solid-Liquid Equilibria for Benzoic Acid + p-Toluic Acid + Chloroform, Benzoic Acid + p-Toluic Acid + Acetic Acid, and Terephthalic Acid + Isophthalic Acid + N,N-Dimethylformamide
• Solubilities of Benzene Carboxylic Acids in Isobutyl Acetate from (299.73 to 353.15) K
• Phase Equilibrium and Phase Diagram for the System of Benzene Dicarboxylic Acid + N-Methyl-2-pyrrolidone
• Solubilities of 1,3,5-Benzenetricarboxylic Acid and 1,3-Benzenedicarboxylic Acid in Acetic Acid + Water Solvent Mixtures
• Measurement and Correlation of the Solubilities of m-Phthalic Acid in Monobasic Alcohols
• Solubilities of Terephthalic Acid, Phthalic Acid, and Isophthalic Acid in Tetrahydrofuran, Cyclohexanone, 1,2-Diethoxyethane, and Acetophenone
• Joback Method
• McGowan Method
• NIST Webbook

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