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

1,4-Benzenedicarboxylic acid, dimethyl ester

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
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Physical Properties

Property Value Unit Source
ω 0.6371 ChemSep v8.3 pure component data Compiled value
PAff 843.20 kJ/mol NIST
BasG 812.30 kJ/mol NIST
ΔcH°solid -4631.66 ± 0.88 kJ/mol NIST
μ 2.19 debye ChemSep v8.3 pure component data Compiled value
EA [0.64; 0.82] eV Show Hide
EA 0.82 ± 0.09 eV NIST
EA 0.82 ± 0.09 eV NIST
EA 0.64 eV NIST
ΔfG° -474.00 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas -637.00 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°solid [-732.60; -710.00] kJ/mol Show Hide
ΔfH°solid -710.00 kJ/mol NIST
ΔfH°solid -732.60 ± 1.00 kJ/mol NIST
ΔfusH° [33.01; 35.50] kJ/mol Show Hide
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 Show Hide
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 2780.00 kPa ChemSep v8.3 pure component data Compiled value
Ptriple 1.26 kPa ChemSep v8.3 pure component data Compiled value
Inp [1461.00; 1512.00]   Show Hide
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 555.15 K ChemSep v8.3 pure component data Compiled value
Tc [772.00; 779.00] K Show Hide
Tc 779.00 K DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc 772.00 K ChemSep v8.3 pure component data Compiled value
Tfus [413.00; 415.20] K Show Hide
Tfus 413.80 K ChemSep v8.3 pure component data Compiled value
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 [413.80; 413.88] K Show Hide
Ttriple 413.88 K Solubility and Thermodynamic Modeling of Dimethyl Terephthalate in Pure Solvents and the Evaluation of the Mixing Properties of the Solutions
Ttriple 413.80 K ChemSep v8.3 pure component data Compiled value
UQi 5.30 ChemSep v8.3 pure component data Compiled value
URi 6.66 ChemSep v8.3 pure component data Compiled value
Vc 0.529 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2290000 ChemSep v8.3 pure component data Compiled value
Zra 0.25 ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,solid [261.10; 276.10] J/mol×K [298.15; 353.00] Show Hide
Cp,solid 261.10 J/mol×K 298.15 NIST
Cp,solid 276.10 J/mol×K 353.00 NIST
ΔfusH [31.63; 32.10] kJ/mol [413.79; 415.40] Show Hide
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] Show Hide
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] Show Hide
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
Cp,gas [152.45; 412.86] J/mol×K [273.00; 1000.15] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,gas in J/mol×K, T in K
Coefficient A9.55460e+01
Coefficient B-9.44260e+02
Coefficient C8.15124e+00
Coefficient D-2.73730e-03
Coefficient E1.29010e-06
CommentChemSep eq 16, IdealGasHeatCapacityCp
Temperature range, min.273.00
Temperature range, max.1000.15
Cp,gas 152.45 J/mol×K 273.00 Calculated Property
Cp,gas 202.81 J/mol×K 353.79 Calculated Property
Cp,gas 248.87 J/mol×K 434.59 Calculated Property
Cp,gas 286.31 J/mol×K 515.38 Calculated Property
Cp,gas 315.63 J/mol×K 596.18 Calculated Property
Cp,gas 338.92 J/mol×K 676.97 Calculated Property
Cp,gas 358.42 J/mol×K 757.77 Calculated Property
Cp,gas 376.16 J/mol×K 838.56 Calculated Property
Cp,gas 393.82 J/mol×K 919.36 Calculated Property
Cp,gas 412.86 J/mol×K 1000.15 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [373.04; 391.41] J/mol×K [423.15; 466.35] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,liquid in J/mol×K, T in K
Coefficient A3.06140e+02
Coefficient B1.15180e+03
Coefficient C-5.08986e+00
Coefficient D1.92260e-02
Coefficient E-8.73710e-06
CommentChemSep eq 16, LiquidHeatCapacityCp
Temperature range, min.423.15
Temperature range, max.466.35
Cp,liquid 373.04 J/mol×K 423.15 Calculated Property
Cp,liquid 374.80 J/mol×K 427.95 Calculated Property
Cp,liquid 376.64 J/mol×K 432.75 Calculated Property
Cp,liquid 378.54 J/mol×K 437.55 Calculated Property
Cp,liquid 380.50 J/mol×K 442.35 Calculated Property
Cp,liquid 382.54 J/mol×K 447.15 Calculated Property
Cp,liquid 384.65 J/mol×K 451.95 Calculated Property
Cp,liquid 386.83 J/mol×K 456.75 Calculated Property
Cp,liquid 389.08 J/mol×K 461.55 Calculated Property
Cp,liquid 391.41 J/mol×K 466.35 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0010688; 0.0003157] Pa×s [413.80; 561.15] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-9.60270e+00
Coefficient B1.84580e+03
Coefficient C-2.89910e-01
Coefficient D2.78670e-07
Coefficient E2.00000e+00
CommentChemSep eq 101, LiquidViscosity
Temperature range, min.413.80
Temperature range, max.561.15
η 0.0010688 Pa×s 413.80 Calculated Property
η 0.0008953 Pa×s 430.17 Calculated Property
η 0.0007598 Pa×s 446.54 Calculated Property
η 0.0006523 Pa×s 462.92 Calculated Property
η 0.0005660 Pa×s 479.29 Calculated Property
η 0.0004957 Pa×s 495.66 Calculated Property
η 0.0004380 Pa×s 512.03 Calculated Property
η 0.0003900 Pa×s 528.41 Calculated Property
η 0.0003497 Pa×s 544.78 Calculated Property
η 0.0003157 Pa×s 561.15 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [60.92; 26.45] kJ/mol [413.80; 753.15] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is ΔvapH in kJ/mol, T in K
Coefficient A4.92727e+01
Coefficient B-8.26644e-01
Coefficient C8.40569e-01
Coefficient D5.47723e-01
Coefficient E-3.73819e-01
Critical temperature, Tc (K)7.72000e+02
CommentChemSep eq 106, HeatOfVaporization
Temperature range, min.413.80
Temperature range, max.753.15
ΔvapH 60.92 kJ/mol 413.80 Calculated Property
ΔvapH 59.92 kJ/mol 451.51 Calculated Property
ΔvapH 58.40 kJ/mol 489.21 Calculated Property
ΔvapH 56.33 kJ/mol 526.92 Calculated Property
ΔvapH 53.68 kJ/mol 564.62 Calculated Property
ΔvapH 50.40 kJ/mol 602.33 Calculated Property
ΔvapH 46.43 kJ/mol 640.03 Calculated Property
ΔvapH 41.60 kJ/mol 677.74 Calculated Property
ΔvapH 35.52 kJ/mol 715.44 Calculated Property
ΔvapH 26.45 kJ/mol 753.15 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.64] kPa [430.99; 587.72] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.50856e+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 [1.24; 1271.54] kPa [413.80; 772.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is Pvap in kPa, T in K
Coefficient A8.04443e+01
Coefficient B-1.10618e+04
Coefficient C-8.88269e+00
Coefficient D1.56669e-07
Coefficient E2.00000e+00
CommentChemSep eq 101, VaporPressure
Temperature range, min.413.80
Temperature range, max.772.00
Pvap 1.24 kPa 413.80 Calculated Property
Pvap 5.77 kPa 453.60 Calculated Property
Pvap 19.66 kPa 493.40 Calculated Property
Pvap 52.94 kPa 533.20 Calculated Property
Pvap 118.83 kPa 573.00 Calculated Property
Pvap 230.99 kPa 612.80 Calculated Property
Pvap 400.30 kPa 652.60 Calculated Property
Pvap 632.12 kPa 692.40 Calculated Property
Pvap 925.11 kPa 732.20 Calculated Property
Pvap 1271.54 kPa 772.00 Calculated Property
Pvap [0.82; 2774.43] kPa [403.80; 772.00] KDB Vapor Pressure Data Show Hide
Equationln(Y) = A + B/T + C·ln(T) + D·T² + E/T²
Y is Pvap in kPa, T in K
Coefficient A5.91810e+01
Coefficient B-9.27175e+03
Coefficient C-6.14065e+00
Coefficient D2.66169e-06
Coefficient E0.00000e+00
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
Property Value Unit Temperature (K) Source
ρl [1075.43; 604.11] kg/m3 [413.80; 753.15] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A / B^(1 + (1 − T/C)^D)
Y is ρl in kg/m3, T in K
Coefficient A9.87697e+01
Coefficient B2.68950e-01
Coefficient C7.72000e+02
Coefficient D2.61330e-01
CommentChemSep eq 105, LiquidDensity
Temperature range, min.413.80
Temperature range, max.753.15
ρl 1075.43 kg/m3 413.80 Calculated Property
ρl 1042.83 kg/m3 451.51 Calculated Property
ρl 1008.39 kg/m3 489.21 Calculated Property
ρl 971.69 kg/m3 526.92 Calculated Property
ρl 932.13 kg/m3 564.62 Calculated Property
ρl 888.81 kg/m3 602.33 Calculated Property
ρl 840.25 kg/m3 640.03 Calculated Property
ρl 783.70 kg/m3 677.74 Calculated Property
ρl 712.87 kg/m3 715.44 Calculated Property
ρl 604.11 kg/m3 753.15 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.03; 0.00] N/m [413.80; 753.15] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is γ in N/m, T in K
Coefficient A-5.89130e-02
Coefficient B-2.67140e+01
Coefficient C-1.92820e+00
Coefficient D-1.18870e-03
Coefficient E8.16720e-08
CommentChemSep eq 16, SurfaceTension
Temperature range, min.413.80
Temperature range, max.753.15
γ 0.03 N/m 413.80 Calculated Property
γ 0.02 N/m 451.51 Calculated Property
γ 0.02 N/m 489.21 Calculated Property
γ 0.02 N/m 526.92 Calculated Property
γ 0.01 N/m 564.62 Calculated Property
γ 0.01 N/m 602.33 Calculated Property
γ 0.01 N/m 640.03 Calculated Property
γ 0.01 N/m 677.74 Calculated Property
γ 0.00 N/m 715.44 Calculated Property
γ 0.00 N/m 753.15 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.01; 0.05] W/m×K [274.00; 1000.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·T^B / (1 + C/T + D/T²)
Y is λgas in W/m×K, T in K
Coefficient A-2.19380e+04
Coefficient B3.22020e-01
Coefficient C-4.32750e+09
Coefficient D-1.52650e+11
CommentChemSep eq 102, VaporThermalConductivity
Temperature range, min.274.00
Temperature range, max.1000.00
λgas 0.01 W/m×K 274.00 Calculated Property
λgas 0.01 W/m×K 354.67 Calculated Property
λgas 0.01 W/m×K 435.33 Calculated Property
λgas 0.02 W/m×K 516.00 Calculated Property
λgas 0.02 W/m×K 596.67 Calculated Property
λgas 0.03 W/m×K 677.33 Calculated Property
λgas 0.03 W/m×K 758.00 Calculated Property
λgas 0.04 W/m×K 838.67 Calculated Property
λgas 0.04 W/m×K 919.33 Calculated Property
λgas 0.05 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.13; 0.10] W/m×K [413.80; 561.15] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is λliquid in W/m×K, T in K
Coefficient A-1.52060e-02
Coefficient B-2.75630e+02
Coefficient C5.85690e-02
Coefficient D-3.50780e-03
Coefficient E7.37450e-07
CommentChemSep eq 16, LiquidThermalConductivity
Temperature range, min.413.80
Temperature range, max.561.15
λliquid 0.13 W/m×K 413.80 Calculated Property
λliquid 0.13 W/m×K 430.17 Calculated Property
λliquid 0.12 W/m×K 446.54 Calculated Property
λliquid 0.12 W/m×K 462.92 Calculated Property
λliquid 0.12 W/m×K 479.29 Calculated Property
λliquid 0.11 W/m×K 495.66 Calculated Property
λliquid 0.11 W/m×K 512.03 Calculated Property
λliquid 0.11 W/m×K 528.41 Calculated Property
λliquid 0.10 W/m×K 544.78 Calculated Property
λliquid 0.10 W/m×K 561.15 Calculated Property

Similar Compounds

poly(ethylene terephthalate). 4-Methoxycarbonylbenzoic acid. Benzoic acid, 4-cyano-, methyl ester. Benzoic acid, methyl ester. Benzoic acid, 4-formyl-, methyl ester. 3-CF3-C6H4-COOCH3. BENZOIC ACID, 4-METHYL-, METHYL ESTER. 1,4-Benzenedicarboxylic acid, diethyl ester. Benzoic acid, 4-iodo-, methyl ester. Terephthalic acid, di(2,2,2-trifluoroethyl) ester. Benzophenone-4,4'-dicarboxylic acid dimethyl ester. 4-Fluorobenzoic acid, methyl ester. METHYL P-BROMOBENZOATE. 1,3-Benzenedicarboxylic acid, dimethyl ester. Benzoic acid, 4-chloro-, methyl ester.

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

Mixtures

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