Chemical Properties of 1,3-Benzenedicarboxylic acid, dimethyl ester (CAS 1459-93-4)

InChI

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

InChI Key

VNGOYPQMJFJDLV-UHFFFAOYSA-N

Formula

C10H10O4

SMILES

COC(=O)c1cccc(C(=O)OC)c1

Molecular Weight¹

194.18

CAS

1459-93-4

Other Names

• 1,3-Benzenedicarboxylic acid, 1,3-dimethyl ester
• Dimethyl benzene-1,3-dicarboxylate
• Dimethyl m-phthalate
• Dimethylester kyseliny isoftalove
• Dimethylester kyseliny tereftalove
• Isophthalic acid, dimethyl ester
• Methyl 3-(carbomethoxy)benzoate
• Methyl isophthalate
• Morflex 1129
• NSC 15313
• Uniplex 270
• dimethyl 1,3-benzenedicarboxylate
• dimethyl isophthalate

• 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).
• 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).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.6264		Relay (1.0) Calculated Property
PAff	843.50	kJ/mol	NIST
BasG	814.30	kJ/mol	NIST
ΔcH°solid	[-4634.20; -4633.37]	kJ/mol
ΔcH°solid	-4634.20 ± 1.50	kJ/mol	NIST
ΔcH°solid	-4633.37 ± 0.88	kJ/mol	NIST
EA	0.55	eV	NIST
ΔfH°gas	[-630.00; -629.20]	kJ/mol
ΔfH°gas	-629.20 ± 2.00	kJ/mol	NIST
ΔfH°gas	-630.00	kJ/mol	NIST
ΔfH°solid	[-730.90; -730.10]	kJ/mol
ΔfH°solid	-730.10 ± 2.00	kJ/mol	NIST
ΔfH°solid	-730.90 ± 1.00	kJ/mol	NIST
ΔfusH°	24.05	kJ/mol	Joback Calculated Property
ΔsubH°	[100.70; 100.90]	kJ/mol
ΔsubH°	100.70	kJ/mol	NIST
ΔsubH°	100.90 ± 0.20	kJ/mol	NIST
ΔsubH°	100.90	kJ/mol	NIST
ΔsubH°	100.90 ± 0.20	kJ/mol	NIST
ΔvapH°	77.20 ± 0.80	kJ/mol	NIST
IE	9.84 ± 0.09	eV	NIST
log10WS	-2.81		Relay (1.0) Calculated Property
logPoct/wat	1.260		Crippen Calculated Property
McVol	142.880	ml/mol	McGowan Calculated Property
Pc	2650.00 ± 200.00	kPa	NIST
ρc	341.96 ± 25.24	kg/m3	NIST
Inp	[256.92; 1512.00]
Inp	1470.00		NIST
Inp	1479.00		NIST
Inp	1488.00		NIST
Inp	1499.00		NIST
Inp	1512.00		NIST
Inp	1478.00		NIST
Inp	1488.00		NIST
Inp	1476.00		NIST
Inp	1457.00		NIST
Inp	1479.00		NIST
Inp	1488.00		NIST
Inp	Outlier 256.92		NIST
Inp	Outlier 256.92		NIST
Inp	1470.00		NIST
Inp	1478.00		NIST
Inp	1488.00		NIST
Inp	1476.00		NIST
Tboil	[555.00; 555.20]	K
Tboil	555.20	K	NIST
Tboil	555.00	K	NIST
Tc	766.00 ± 6.00	K	NIST
Tfus	[340.30; 341.15]	K
Tfus	340.30	K	New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperatures and the enthalpies of solution in benzene at 298.15 K. Part I
Tfus	341.15 ± 0.25	K	NIST
Tfus	340.70 ± 0.20	K	NIST
Ttriple	341.50 ± 0.30	K	NIST
Vc	0.534	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
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	25.30	kJ/mol	341.20	NIST
ΔsubH	100.70 ± 0.20	kJ/mol	302.00	NIST
ΔvapH	60.50	kJ/mol	471.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[397.00; 397.20]	K	[1.60; 1.60]
Tboilr	397.20	K	1.60	NIST
Tboilr	397.00	K	1.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.00; 202.66]	kPa	[402.65; 551.79]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42560e+01
Coefficient B			-3.58033e+03
Coefficient C			-1.51505e+02
Temperature range, min.			402.65
Temperature range, max.			551.79
Pvap	1.00	kPa	402.65	Calculated Property
Pvap	2.42	kPa	419.22	Calculated Property
Pvap	5.27	kPa	435.79	Calculated Property
Pvap	10.54	kPa	452.36	Calculated Property
Pvap	19.63	kPa	468.93	Calculated Property
Pvap	34.34	kPa	485.51	Calculated Property
Pvap	57.01	kPa	502.08	Calculated Property
Pvap	90.39	kPa	518.65	Calculated Property
Pvap	137.72	kPa	535.22	Calculated Property
Pvap	202.66	kPa	551.79	Calculated Property
Pvap	[0.04; 1.78]	kPa	[358.15; 426.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			2.16028e+02
Coefficient B			-1.74767e+04
Coefficient C			-2.93749e+01
Coefficient D			1.88069e-05
Temperature range, min.			358.15
Temperature range, max.			426.15
Pvap	0.04	kPa	358.15	Calculated Property
Pvap	0.07	kPa	365.71	Calculated Property
Pvap	0.12	kPa	373.26	Calculated Property
Pvap	0.18	kPa	380.82	Calculated Property
Pvap	0.28	kPa	388.37	Calculated Property
Pvap	0.42	kPa	395.93	Calculated Property
Pvap	0.62	kPa	403.48	Calculated Property
Pvap	0.89	kPa	411.04	Calculated Property
Pvap	1.27	kPa	418.59	Calculated Property
Pvap	1.78	kPa	426.15	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzenedicarboxylic acid, dimethyl ester.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperatures and the enthalpies of solution in benzene at 298.15 K. Part I
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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