Chemical Properties of Terephthalic acid (CAS 100-21-0)

InChI

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

InChI Key

KKEYFWRCBNTPAC-UHFFFAOYSA-N

Formula

C8H6O4

SMILES

O=C(O)c1ccc(C(=O)O)cc1

Molecular Weight¹

166.13

CAS

100-21-0

Other Names

• 1,4-Benzenedicarboxylic acid
• 1,4-Dicarboxybenzene
• 1,4-benzenedioic acid
• Acide terephtalique
• Benzene, 1,4-dicarboxylic acid
• Benzene, p-dicarboxylic acid
• Kyselina tereftalova
• NSC 36973
• TA 12
• TPA
• Ta-33mp
• WR 16262
• p-Benzenedicarboxylic acid
• p-Carboxybenzoic acid
• p-Dicarboxybenzene
• p-Phthalic acid

• 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_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
ΔcH°solid	[-3227.96; -3189.30]	kJ/mol
ΔcH°solid	-3189.30 ± 1.50	kJ/mol	NIST
ΔcH°solid	-3189.50 ± 0.42	kJ/mol	NIST
ΔcH°solid	-3227.96	kJ/mol	NIST
ΔfG°	-412.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-513.01	kJ/mol	Joback Calculated Property
ΔfH°solid	[-816.30; -816.17]	kJ/mol
ΔfH°solid	-816.30 ± 1.50	kJ/mol	NIST
ΔfH°solid	-816.17	kJ/mol	NIST
ΔfusH°	21.50	kJ/mol	Joback Calculated Property
ΔsubH°	[98.11; 146.60]	kJ/mol
ΔsubH°	146.60 ± 0.50	kJ/mol	NIST
ΔsubH°	98.11	kJ/mol	NIST
ΔvapH°	83.19	kJ/mol	Joback Calculated Property
IE	9.90 ± 0.20	eV	NIST
log10WS	-1.59		Crippen 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	706.20	K	Joback Calculated Property
Tc	907.67	K	Joback Calculated Property
Tfus	703.10	K	Solid-L...
Vc	0.425	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[282.80; 315.57]	J/mol×K	[706.20; 907.67]
T(K) Ideal gas heat capacity (J/mol×K) 280 285 290 295 300 305 310 315 750 800 850 900
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	199.60	J/mol×K	323.00	NIST
η	[0.0000196; 0.0013822]	Pa×s	[440.36; 706.20]
T(K) Dynamic viscosity (Pa×s) 0 2.00e-4 4.00e-4 6.00e-4 8.00e-4 1.00e-3 1.20e-3 1.40e-3 500 600 700
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
ΔsubH	[131.00; 142.20]	kJ/mol	[471.00; 621.50]
ΔsubH	142.20 ± 1.50	kJ/mol	471.00	NIST
ΔsubH	139.20	kJ/mol	578.00	NIST
ΔsubH	131.00	kJ/mol	578.00	NIST
ΔsubH	139.30 ± 3.80	kJ/mol	621.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.36; 6322.50]	kPa	[567.15; 1113.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.38606e+02
Coefficient B			-3.45524e+04
Coefficient C			-6.04690e+01
Coefficient D			2.04789e-05
Temperature range, min.			567.15
Temperature range, max.			1113.00
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 6000 600 800 1000
Pvap	2.36	kPa	567.15	Calculated Property
Pvap	8.05	kPa	627.80	Calculated Property
Pvap	19.94	kPa	688.45	Calculated Property
Pvap	41.95	kPa	749.10	Calculated Property
Pvap	83.06	kPa	809.75	Calculated Property
Pvap	166.04	kPa	870.40	Calculated Property
Pvap	351.58	kPa	931.05	Calculated Property
Pvap	815.78	kPa	991.70	Calculated Property
Pvap	2124.96	kPa	1052.35	Calculated Property
Pvap	6322.50	kPa	1113.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid.

Mixtures

• 2-Pyrrolidinone, 1-methyl- + Terephthalic acid
• Isophthalic acid + Formamide, N,N-dimethyl- + Terephthalic acid
• Acetic acid + Terephthalic acid
• Acetic acid + Terephthalic acid + Water
• Terephthalic acid + Water
• Dimethyl Sulfoxide + Terephthalic acid + Water
• Formamide, N,N-dimethyl- + Terephthalic acid + Water
• Dimethyl Sulfoxide + Terephthalic acid
• Formamide, N,N-dimethyl- + Terephthalic acid
• Isobutyl acetate + Terephthalic acid
• Isophthalic acid + 2-Pyrrolidinone, 1-methyl- + Terephthalic acid
• 2-Pyrrolidinone, 1-methyl- + 1,2-Benzenedicarboxylic acid + Terephthalic acid
• N,N-Dimethylacetamide + Terephthalic acid
• 2-Pyrrolidinone, 1-methyl- + Terephthalic acid + Water
• N,N-Dimethylacetamide + Terephthalic acid + Water
• Terephthalic acid + Tetrahydrofuran
• Terephthalic acid + Cyclohexanone
• Ethane, 1,2-diethoxy- + Terephthalic acid
• Acetophenone + Terephthalic acid

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Solubility of terephthalic acid in aqueous acetic acid from 423.15 to 513.15K
• Determination and modeling of aqueous solubility of 4-position substituted benzoic acid compounds in a high-temperature solution
• The solubilities of benzene polycarboxylic acids in water
• Thermochemistry of Cs(hydrogen phthalate) and Cs2(terephthalate)
• Solubility of 2,5-Furandicarboxylic Acid in Eight Pure Solvents and Two Binary Solvent Systems at 313.15-363.15 K
• Solid-Liquid Equilibria of Several Systems Containing Acetic Acid
• Solubilities of Terephthalic Acid in Dimethyl Sulfoxide + Water and in N,N-Dimethylformamide + Water from (301.4 to 373.7) K
• Solid-liquid Equilibria of 1,4-Benzenedicarboxylic Acid in Binary Acetic Acid + Water Solvent Mixtures at Elevated Temperatures
• Solubilities of 4-Carboxybenzaldehyde and 1,4-Benzenedicarboxylic Acid in N-Methyl-2-pyrrolidone in the Temperature Range from (343.2 to 468.2) 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
• Solubilities of Benzene Carboxylic Acids in Isobutyl Acetate from (299.73 to 353.15) K
• Solubility of Terephthalic Acid in Subcritical Water
• Phase Equilibrium and Phase Diagram for the System of Benzene Dicarboxylic Acid + N-Methyl-2-pyrrolidone
• Solubility of Terephthalic Acid in Aqueous N-Methyl Pyrrolidone and N,N-Dimethyl Acetamide Solvents at (303.2 to 363.2) K
• 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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