Chemical Properties of Benzoic acid, 4-methyl- (CAS 99-94-5)

Benzoic acid, 4-methyl-

InChI
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key
LPNBBFKOUUSUDB-UHFFFAOYSA-N
Formula
C8H8O2
SMILES
Cc1ccc(C(=O)O)cc1
Molecular Weight1
136.15
CAS
99-94-5
Other Names
  • 4-Toluic acid
  • 4-methylbenzoic acid
  • Crithminic acid
  • NSC 2215
  • p-Carboxytoluene
  • p-Methylbenzoic acid
  • p-Toluylic acid
  • p-Tolylcarboxylic acid
  • p-toluic acid
  • para-Toluic acid
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Physical Properties

Property Value Unit Source
ω 0.6610 ChemSep v8.3 pure component data Compiled value
PAff 836.70 kJ/mol NIST
BasG 805.70 kJ/mol NIST
ΔcH°solid [-3868.00; -3862.30] kJ/mol Show Hide
ΔcH°solid -3862.30 ± 0.90 kJ/mol NIST
ΔcH°solid -3862.30 ± 0.92 kJ/mol NIST
ΔcH°solid -3868.00 kJ/mol NIST
ΔfG° -213.35 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas [-330.40; -322.80] kJ/mol Show Hide
ΔfH°gas -322.80 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas -330.40 ± 1.50 kJ/mol NIST
ΔfH°gas -330.40 kJ/mol NIST
ΔfH°gas -324.50 kJ/mol NIST
ΔfH°solid [-429.20; -423.30] kJ/mol Show Hide
ΔfH°solid -429.20 ± 1.50 kJ/mol NIST
ΔfH°solid -429.20 ± 1.10 kJ/mol NIST
ΔfH°solid -423.30 ± 3.80 kJ/mol NIST
ΔfusH° 22.48 kJ/mol Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids
ΔsubH° [98.60; 98.80] kJ/mol Show Hide
ΔsubH° Outlier 98.60 ± 0.60 kJ/mol NIST
ΔsubH° 98.80 ± 0.30 kJ/mol NIST
ΔsubH° 98.80 ± 0.30 kJ/mol NIST
ΔsubH° 98.80 kJ/mol NIST
ΔsubH° 98.80 ± 0.30 kJ/mol NIST
ΔsubH° 98.80 ± 0.30 kJ/mol NIST
ΔsubH° 98.80 kJ/mol NIST
ΔvapH° 84.77 kJ/mol Relay (1.0) Calculated Property
IE [9.20; 9.40] eV Show Hide
IE 9.20 ± 0.20 eV NIST
IE 9.40 eV NIST
log10WS -2.60 Aq. Solubility Prediction
logPoct/wat 1.693 Crippen Calculated Property
McVol 107.260 ml/mol McGowan Calculated Property
Pc 3860.00 kPa ChemSep v8.3 pure component data Compiled value
Ptriple 5.21 kPa ChemSep v8.3 pure component data Compiled value
Inp [1213.00; 1213.00]   Show Hide
Inp 1213.00 NIST
Inp 1213.00 NIST
Inp 1213.00 NIST
Tboil [547.70; 548.15] K Show Hide
Tboil 548.15 K ChemSep v8.3 pure component data Compiled value
Tboil 547.70 K NIST
Tc [773.00; 775.00] K Show Hide
Tc 775.00 K Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
Tc 773.00 K ChemSep v8.3 pure component data Compiled value
Tfus [450.15; 455.10] K Show Hide
Tfus 453.30 K Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Tfus 452.10 K Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
Tfus 455.10 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
Tfus 453.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 452.75 K ChemSep v8.3 pure component data Compiled value
Tfus 453.46 K Aq. Solubility Prediction
Tfus 455.00 ± 2.00 K NIST
Tfus Outlier 450.15 ± 2.50 K NIST
Tfus 452.80 ± 0.30 K NIST
Tfus 452.80 ± 0.30 K NIST
Ttriple 452.75 K ChemSep v8.3 pure component data Compiled value
UQi 3.91 ChemSep v8.3 pure component data Compiled value
URi 5.06 ChemSep v8.3 pure component data Compiled value
Vc 0.397 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2380000 ChemSep v8.3 pure component data Compiled value
Zra 0.24 ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,solid 169.00 J/mol×K 298.00 NIST
ΔfusH [22.72; 22.72] kJ/mol [452.80; 452.80] Show Hide
ΔfusH 22.72 kJ/mol 452.80 NIST
ΔfusH 22.72 kJ/mol 452.80 NIST
ΔfusH 22.72 kJ/mol 452.80 NIST
ΔfusH 22.72 kJ/mol 452.80 NIST
ΔfusS [50.20; 50.20] J/mol×K [452.80; 452.80] Show Hide
ΔfusS 50.20 J/mol×K 452.80 NIST
ΔfusS 50.20 J/mol×K 452.80 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [116.92; 312.36] 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 A8.59490e+01
Coefficient B-9.29050e+02
Coefficient C7.15724e+00
Coefficient D-1.31450e-03
Coefficient E5.08580e-07
Temperature range, min.273.00
Temperature range, max.1000.15
Cp,gas 116.92 J/mol×K 273.00 Calculated Property
Cp,gas 148.12 J/mol×K 353.79 Calculated Property
Cp,gas 180.04 J/mol×K 434.59 Calculated Property
Cp,gas 208.95 J/mol×K 515.38 Calculated Property
Cp,gas 233.77 J/mol×K 596.18 Calculated Property
Cp,gas 254.64 J/mol×K 676.97 Calculated Property
Cp,gas 272.21 J/mol×K 757.77 Calculated Property
Cp,gas 287.22 J/mol×K 838.56 Calculated Property
Cp,gas 300.40 J/mol×K 919.36 Calculated Property
Cp,gas 312.36 J/mol×K 1000.15 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [283.25; 309.17] J/mol×K [452.75; 548.15] 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 A2.04240e+02
Coefficient B5.58580e+02
Coefficient C-1.82676e+00
Coefficient D1.56990e-02
Coefficient E-1.04650e-05
Temperature range, min.452.75
Temperature range, max.548.15
Cp,liquid 283.25 J/mol×K 452.75 Calculated Property
Cp,liquid 286.19 J/mol×K 463.35 Calculated Property
Cp,liquid 289.15 J/mol×K 473.95 Calculated Property
Cp,liquid 292.11 J/mol×K 484.55 Calculated Property
Cp,liquid 295.07 J/mol×K 495.15 Calculated Property
Cp,liquid 298.00 J/mol×K 505.75 Calculated Property
Cp,liquid 300.89 J/mol×K 516.35 Calculated Property
Cp,liquid 303.72 J/mol×K 526.95 Calculated Property
Cp,liquid 306.49 J/mol×K 537.55 Calculated Property
Cp,liquid 309.17 J/mol×K 548.15 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0006661; 0.0001699] Pa×s [452.75; 598.00] 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-1.63930e+01
Coefficient B2.71750e+03
Coefficient C5.14370e-01
Coefficient D-3.36080e-07
Coefficient E2.00000e+00
Temperature range, min.452.75
Temperature range, max.598.00
η 0.0006661 Pa×s 452.75 Calculated Property
η 0.0005488 Pa×s 468.89 Calculated Property
η 0.0004581 Pa×s 485.03 Calculated Property
η 0.0003869 Pa×s 501.17 Calculated Property
η 0.0003303 Pa×s 517.31 Calculated Property
η 0.0002846 Pa×s 533.44 Calculated Property
η 0.0002474 Pa×s 549.58 Calculated Property
η 0.0002167 Pa×s 565.72 Calculated Property
η 0.0001913 Pa×s 581.86 Calculated Property
η 0.0001699 Pa×s 598.00 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [66.85; 21.67] kJ/mol [452.75; 756.15] 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 A1.02990e+02
Coefficient B9.46530e-01
Coefficient C-1.47400e+00
Coefficient D1.55040e+00
Coefficient E-6.20440e-01
Critical temperature, Tc (K)7.73000e+02
Temperature range, min.452.75
Temperature range, max.756.15
ΔvapH 66.85 kJ/mol 452.75 Calculated Property
ΔvapH 64.07 kJ/mol 486.46 Calculated Property
ΔvapH 61.07 kJ/mol 520.17 Calculated Property
ΔvapH 57.81 kJ/mol 553.88 Calculated Property
ΔvapH 54.22 kJ/mol 587.59 Calculated Property
ΔvapH 50.21 kJ/mol 621.31 Calculated Property
ΔvapH 45.62 kJ/mol 655.02 Calculated Property
ΔvapH 40.14 kJ/mol 688.73 Calculated Property
ΔvapH 33.06 kJ/mol 722.44 Calculated Property
ΔvapH 21.67 kJ/mol 756.15 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.64] kPa [421.56; 577.86] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.54810e+01
Coefficient B-4.80703e+03
Coefficient C-1.05173e+02
Temperature range, min.421.56
Temperature range, max.577.86
Pvap 1.33 kPa 421.56 Calculated Property
Pvap 2.94 kPa 438.93 Calculated Property
Pvap 5.99 kPa 456.29 Calculated Property
Pvap 11.42 kPa 473.66 Calculated Property
Pvap 20.55 kPa 491.03 Calculated Property
Pvap 35.14 kPa 508.39 Calculated Property
Pvap 57.49 kPa 525.76 Calculated Property
Pvap 90.46 kPa 543.13 Calculated Property
Pvap 137.49 kPa 560.49 Calculated Property
Pvap 202.64 kPa 577.86 Calculated Property
Pvap [4.59; 3866.97] kPa [450.00; 773.00] 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 A1.73882e+02
Coefficient B-1.69010e+04
Coefficient C-2.23270e+01
Coefficient D7.90410e-06
Coefficient E2.00000e+00
Temperature range, min.450.00
Temperature range, max.773.00
Pvap 4.59 kPa 450.00 Calculated Property
Pvap 17.29 kPa 485.89 Calculated Property
Pvap 51.29 kPa 521.78 Calculated Property
Pvap 126.86 kPa 557.67 Calculated Property
Pvap 273.04 kPa 593.56 Calculated Property
Pvap 528.11 kPa 629.44 Calculated Property
Pvap 940.96 kPa 665.33 Calculated Property
Pvap 1574.46 kPa 701.22 Calculated Property
Pvap 2511.80 kPa 737.11 Calculated Property
Pvap 3866.97 kPa 773.00 Calculated Property
Pvap [5.17; 3829.19] kPa [452.75; 773.00] 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 A1.46674e+02
Coefficient B-1.53125e+04
Coefficient C-1.83932e+01
Coefficient D6.20185e-06
Coefficient E0.00000e+00
Temperature range, min.452.75
Temperature range, max.773.00
Pvap 5.17 kPa 452.75 Calculated Property
Pvap 18.61 kPa 488.33 Calculated Property
Pvap 53.69 kPa 523.92 Calculated Property
Pvap 130.64 kPa 559.50 Calculated Property
Pvap 278.55 kPa 595.08 Calculated Property
Pvap 535.78 kPa 630.67 Calculated Property
Pvap 950.63 kPa 666.25 Calculated Property
Pvap 1583.31 kPa 701.83 Calculated Property
Pvap 2509.94 kPa 737.42 Calculated Property
Pvap 3829.19 kPa 773.00 Calculated Property
Property Value Unit Temperature (K) Source
ρl [1048.77; 343.57] kg/m3 [452.75; 773.00] 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 A8.17691e+01
Coefficient B2.38000e-01
Coefficient C7.73000e+02
Coefficient D2.85710e-01
Temperature range, min.452.75
Temperature range, max.773.00
ρl 1048.77 kg/m3 452.75 Calculated Property
ρl 1010.74 kg/m3 488.33 Calculated Property
ρl 970.73 kg/m3 523.92 Calculated Property
ρl 928.25 kg/m3 559.50 Calculated Property
ρl 882.58 kg/m3 595.08 Calculated Property
ρl 832.62 kg/m3 630.67 Calculated Property
ρl 776.45 kg/m3 666.25 Calculated Property
ρl 710.20 kg/m3 701.83 Calculated Property
ρl 623.33 kg/m3 737.42 Calculated Property
ρl 343.57 kg/m3 773.00 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.03; 7.80e-04] N/m [452.75; 756.15] 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-9.34290e-03
Coefficient B9.92570e+02
Coefficient C-8.47630e+00
Coefficient D1.18920e-02
Coefficient E-1.12310e-05
Temperature range, min.452.75
Temperature range, max.756.15
γ 0.03 N/m 452.75 Calculated Property
γ 0.03 N/m 486.46 Calculated Property
γ 0.02 N/m 520.17 Calculated Property
γ 0.02 N/m 553.88 Calculated Property
γ 0.02 N/m 587.59 Calculated Property
γ 0.01 N/m 621.31 Calculated Property
γ 0.01 N/m 655.02 Calculated Property
γ 0.01 N/m 688.73 Calculated Property
γ 0.00 N/m 722.44 Calculated Property
γ 7.80e-04 N/m 756.15 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 A2.97700e-05
Coefficient B1.12140e+00
Coefficient C2.06560e+02
Coefficient D6.20020e+04
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 0.02 W/m×K 435.33 Calculated Property
λgas 0.02 W/m×K 516.00 Calculated Property
λgas 0.03 W/m×K 596.67 Calculated Property
λgas 0.03 W/m×K 677.33 Calculated Property
λgas 0.04 W/m×K 758.00 Calculated Property
λgas 0.04 W/m×K 838.67 Calculated Property
λgas 0.05 W/m×K 919.33 Calculated Property
λgas 0.05 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.19; 0.10] W/m×K [231.90; 611.90] 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-1.40950e-01
Coefficient B2.91180e+01
Coefficient C-1.21240e+00
Coefficient D4.91040e-05
Coefficient E-7.63740e-07
Temperature range, min.231.90
Temperature range, max.611.90
λliquid 0.19 W/m×K 231.90 Calculated Property
λliquid 0.18 W/m×K 274.12 Calculated Property
λliquid 0.17 W/m×K 316.34 Calculated Property
λliquid 0.16 W/m×K 358.57 Calculated Property
λliquid 0.15 W/m×K 400.79 Calculated Property
λliquid 0.14 W/m×K 443.01 Calculated Property
λliquid 0.13 W/m×K 485.23 Calculated Property
λliquid 0.12 W/m×K 527.46 Calculated Property
λliquid 0.11 W/m×K 569.68 Calculated Property
λliquid 0.10 W/m×K 611.90 Calculated Property

Similar Compounds

TEREPHTHALALDEHYDIC ACID. 4-(Chloromethyl)benzoic acid. Terephthalic acid. Bis(4-methylbenzoyl)peroxide. BENZOIC ACID, 4-METHYL-, METHYL ESTER. 4,4'-DIMETHYLBENZOIC ANHYDRIDE. M-TOLUIC ACID. Benzoic acid, 3,4-dimethyl-. p-(aminomethyl)benzoic acid. Benzenemethanol, 4-methyl-. 4-Vinylbenzoic acid. Benzoic acid, 4-cyano-. p-Toluic acid, 3-chloro-. Benzoic acid, 4-(phenylmethyl)-. Benzoic acid.

Find more compounds similar to Benzoic acid, 4-methyl-.

Mixtures

Sources

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