Chemical Properties of 1,4-Benzenedicarboxylic acid, dimethyl ester (CAS 120-61-6)

InChI

InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3

InChI Key

WOZVHXUHUFLZGK-UHFFFAOYSA-N

Formula

C10H10O4

SMILES

COC(=O)c1ccc(C(=O)OC)cc1

Molecular Weight¹

194.18

CAS

120-61-6

Other Names

• 1,4-Benzenedicarboxylic acid dimethyl ester
• 1,4-Benzenedicarboxylic acid, 1,4-dimethyl ester
• DMT
• Dimethyl ester of 1,4-benzenedicarboxylic acid
• Dimethyl p-benzenedicarboxylate
• Dimethyl p-phthalate
• Dimethyl terphthalate
• Dimethylester kyseliny isoftalove
• Dimethylester kyseliny tereftalove
• Methyl 4-(carbomethoxy)benzoate
• Methyl p-(methoxycarbonyl)benzoate
• NCI-C50055
• NSC 3503
• Terephthalate, dimethyl
• Terephthalic acid, dimethyl ester
• dimethyl 1,4-benzenedicarboxylate
• dimethyl benzene-1,4-dicarboxylate
• dimethyl terephthalate

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• EA : Electron affinity (eV).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6341		Relay (1.0) Calculated Property
PAff	843.20	kJ/mol	NIST
BasG	812.30	kJ/mol	NIST
ΔcH°solid	-4631.66 ± 0.88	kJ/mol	NIST
EA	[0.64; 0.82]	eV
EA	0.82 ± 0.09	eV	NIST
EA	0.82 ± 0.09	eV	NIST
EA	0.64	eV	NIST
ΔfH°gas	-629.35	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-732.60; -710.00]	kJ/mol
ΔfH°solid	-710.00	kJ/mol	NIST
ΔfH°solid	-732.60 ± 1.00	kJ/mol	NIST
ΔfusH°	[33.01; 35.50]	kJ/mol
ΔfusH°	35.50	kJ/mol	New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperature and the enthalpies of solution in benzene at 298.15 K. Part II
ΔfusH°	33.01	kJ/mol	Thermal analysis of phase change materials in the temperature range 120.150 .C
ΔsubH°	[104.60; 104.60]	kJ/mol
ΔsubH°	104.60 ± 0.30	kJ/mol	NIST
ΔsubH°	104.60 ± 0.30	kJ/mol	NIST
ΔvapH°	83.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.78 ± 0.03	eV	NIST
log10WS	-3.72		Aq. Solubility Prediction
logPoct/wat	1.260		Crippen Calculated Property
McVol	142.880	ml/mol	McGowan Calculated Property
Pc	2915.53	kPa	Joback Calculated Property
Inp	[1461.00; 1512.00]
Inp	1461.00		NIST
Inp	1470.00		NIST
Inp	1480.00		NIST
Inp	1492.00		NIST
Inp	1468.00		NIST
Inp	1475.00		NIST
Inp	1469.00		NIST
Inp	Outlier 1512.00		NIST
Inp	1468.00		NIST
Inp	1473.00		NIST
Inp	1475.00		NIST
Inp	1475.00		NIST
Inp	Outlier 1512.00		NIST
Inp	1469.00		NIST
Inp	1475.00		NIST
Tboil	550.85	K	Relay (1.0) Calculated Property
Tc	779.00	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tfus	[413.00; 415.20]	K
Tfus	414.40	K	Aq. Solubility Prediction
Tfus	Outlier 415.20 ± 0.20	K	NIST
Tfus	413.80 ± 0.01	K	NIST
Tfus	413.80 ± 0.20	K	NIST
Tfus	413.00 ± 4.00	K	NIST
Tfus	413.00 ± 1.50	K	NIST
Tfus	413.80 ± 0.01	K	NIST
Tfus	413.80 ± 0.20	K	NIST
Ttriple	413.88	K	Solubility and Thermodynamic Modeling of Dimethyl Terephthalate in Pure Solvents and the Evaluation of the Mixing Properties of the Solutions
Vc	0.536	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[332.72; 395.80]	J/mol×K	[576.50; 791.05]
Cp,gas	332.72	J/mol×K	576.50	Joback Calculated Property
Cp,gas	345.19	J/mol×K	612.26	Joback Calculated Property
Cp,gas	356.88	J/mol×K	648.02	Joback Calculated Property
Cp,gas	367.79	J/mol×K	683.78	Joback Calculated Property
Cp,gas	377.91	J/mol×K	719.54	Joback Calculated Property
Cp,gas	387.25	J/mol×K	755.29	Joback Calculated Property
Cp,gas	395.80	J/mol×K	791.05	Joback Calculated Property
Cp,solid	[261.10; 276.10]	J/mol×K	[298.15; 353.00]
Cp,solid	261.10	J/mol×K	298.15	NIST
Cp,solid	276.10	J/mol×K	353.00	NIST
η	[0.0001516; 0.0022172]	Pa×s	[326.06; 576.50]
η	0.0022172	Pa×s	326.06	Joback Calculated Property
η	0.0011001	Pa×s	367.80	Joback Calculated Property
η	0.0006296	Pa×s	409.54	Joback Calculated Property
η	0.0003996	Pa×s	451.28	Joback Calculated Property
η	0.0002739	Pa×s	493.02	Joback Calculated Property
η	0.0001991	Pa×s	534.76	Joback Calculated Property
η	0.0001516	Pa×s	576.50	Joback Calculated Property
ΔfusH	[31.63; 32.10]	kJ/mol	[413.79; 415.40]
ΔfusH	31.63	kJ/mol	413.79	NIST
ΔfusH	31.63	kJ/mol	413.79	NIST
ΔfusH	32.10	kJ/mol	413.80	NIST
ΔfusH	32.09	kJ/mol	413.80	NIST
ΔfusH	32.10	kJ/mol	413.80	NIST
ΔfusH	32.00	kJ/mol	415.40	NIST
ΔsubH	[88.30; 103.80]	kJ/mol	[320.50; 393.00]
ΔsubH	103.80 ± 0.30	kJ/mol	320.50	NIST
ΔsubH	94.40	kJ/mol	393.00	NIST
ΔsubH	88.30	kJ/mol	393.00	NIST
ΔvapH	62.00	kJ/mol	468.00	NIST
ΔfusS	[76.44; 77.60]	J/mol×K	[413.79; 415.40]
ΔfusS	76.44	J/mol×K	413.79	NIST
ΔfusS	76.44	J/mol×K	413.79	NIST
ΔfusS	77.60	J/mol×K	413.80	NIST
ΔfusS	77.60	J/mol×K	413.80	NIST
ΔfusS	77.00	J/mol×K	415.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[430.99; 587.72]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50856e+01
Coefficient B			-4.51226e+03
Coefficient C			-1.26067e+02
Temperature range, min.			430.99
Temperature range, max.			587.72
Pvap	1.33	kPa	430.99	Calculated Property
Pvap	2.97	kPa	448.40	Calculated Property
Pvap	6.08	kPa	465.82	Calculated Property
Pvap	11.61	kPa	483.23	Calculated Property
Pvap	20.89	kPa	500.65	Calculated Property
Pvap	35.68	kPa	518.06	Calculated Property
Pvap	58.22	kPa	535.48	Calculated Property
Pvap	91.27	kPa	552.89	Calculated Property
Pvap	138.14	kPa	570.31	Calculated Property
Pvap	202.64	kPa	587.72	Calculated Property
Pvap	[0.82; 2774.43]	kPa	[403.80; 772.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			5.91810e+01
Coefficient B			-9.27175e+03
Coefficient C			-6.14065e+00
Coefficient D			2.66169e-06
Temperature range, min.			403.80
Temperature range, max.			772.00
Pvap	0.82	kPa	403.80	Calculated Property
Pvap	4.12	kPa	444.71	Calculated Property
Pvap	15.39	kPa	485.62	Calculated Property
Pvap	46.09	kPa	526.53	Calculated Property
Pvap	116.73	kPa	567.44	Calculated Property
Pvap	259.61	kPa	608.36	Calculated Property
Pvap	521.55	kPa	649.27	Calculated Property
Pvap	966.72	kPa	690.18	Calculated Property
Pvap	1680.44	kPa	731.09	Calculated Property
Pvap	2774.43	kPa	772.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Benzenedicarboxylic acid, dimethyl ester.

Mixtures

• 1,4-Benzenedicarboxylic acid, dimethyl ester + Methyl Alcohol
• Ethanol + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 1-Propanol + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 2-Propanol + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 1-Butanol + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 1,4-Benzenedicarboxylic acid, dimethyl ester + Ethyl Acetate
• 1,4-Benzenedicarboxylic acid, dimethyl ester + Isopropyl acetate
• 1,4-Benzenedicarboxylic acid, dimethyl ester + Acetic acid, propyl ester
• Acetic acid, butyl ester + 1,4-Benzenedicarboxylic acid, dimethyl ester
• Acetic acid, pentyl ester + 1,4-Benzenedicarboxylic acid, dimethyl ester
• Methyl propionate + 1,4-Benzenedicarboxylic acid, dimethyl ester
• Acetone + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 2-Butanone + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 1,4-Benzenedicarboxylic acid, dimethyl ester + Cyclohexanone
• Acetonitrile + 1,4-Benzenedicarboxylic acid, dimethyl ester
• Trichloromethane + 1,4-Benzenedicarboxylic acid, dimethyl ester
• 1-Propanol, 2-methyl- + 1,4-Benzenedicarboxylic acid, dimethyl ester

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperature and the enthalpies of solution in benzene at 298.15 K. Part II
• Thermal analysis of phase change materials in the temperature range 120.150 .C
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Enthalpies of fusion and enthalpies of solvation of aromatic hydrocarbons derivatives: Estimation of sublimation enthalpies at 298.15K
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Solubility and Thermodynamic Modeling of Dimethyl Terephthalate in Pure Solvents and the Evaluation of the Mixing Properties of the Solutions
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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