Chemical Properties of Benzoic acid, methyl ester (CAS 93-58-3)

InChI

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

QPJVMBTYPHYUOC-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

COC(=O)c1ccccc1

Molecular Weight¹

136.15

CAS

93-58-3

Other Names

• Clorius
• Essence of niobe
• Methyl benzenecarboxylate
• Methyl ester of benzoic acid
• Methylester kyseliny benzoove
• NSC 9394
• Niobe oil
• Oil of Niobe
• Oniobe oil
• Oxidate le
• UN 2938
• methyl benzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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_fusH° : Enthalpy of fusion at standard conditions (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).
• NFPA Fire : NFPA Fire Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4300		KDB
μ	1.90	debye	KDB
ΔfG°	-181.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-254.10	kJ/mol	KDB
ΔfusH°	14.89	kJ/mol	Joback Calculated Property
ΔvapH°	[43.70; 55.60]	kJ/mol
ΔvapH°	53.40	kJ/mol	NIST
ΔvapH°	53.80	kJ/mol	NIST
ΔvapH°	54.70	kJ/mol	NIST
ΔvapH°	53.90	kJ/mol	NIST
ΔvapH°	55.00	kJ/mol	NIST
ΔvapH°	55.60 ± 0.10	kJ/mol	NIST
ΔvapH°	43.72	kJ/mol	NIST
ΔvapH°	43.70	kJ/mol	NIST
ΔvapH°	55.57 ± 0.04	kJ/mol	NIST
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	[-1.85; -1.85]
log10WS	-1.85		Aq. Solubility Prediction
log10WS	-1.85		Estimated Solubility
logPoct/wat	1.473		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
Pc	[3460.00; 3640.00]	kPa
Pc	3460.00	kPa	Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
Pc	3640.00	kPa	KDB
Inp	1103.00		NIST
I	1661.00		NIST
Tboil	[471.70; 472.80]	K
Tboil	472.20	K	KDB
Tboil	471.70	K	NIST
Tboil	472.80	K	NIST
Tboil	472.70	K	NIST
Tboil	472.25 ± 0.07	K	NIST
Tboil	472.55 ± 0.40	K	NIST
Tboil	472.65 ± 0.25	K	NIST
Tboil	472.60 ± 0.50	K	NIST
Tboil	472.40 ± 0.50	K	NIST
Tboil	471.75 ± 1.00	K	NIST
Tc	692.00	K	KDB
Tfus	[260.40; 260.80]	K
Tfus	260.80	K	KDB
Tfus	260.40	K	Aq. Solubility Prediction
Vc	0.396	m3/kmol	KDB
Zc	0.2505270		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[211.01; 272.07]	J/mol×K	[467.54; 683.96]
Cp,gas	211.01	J/mol×K	467.54	Joback Calculated Property
Cp,gas	222.89	J/mol×K	503.61	Joback Calculated Property
Cp,gas	234.06	J/mol×K	539.68	Joback Calculated Property
Cp,gas	244.55	J/mol×K	575.75	Joback Calculated Property
Cp,gas	254.38	J/mol×K	611.82	Joback Calculated Property
Cp,gas	263.54	J/mol×K	647.89	Joback Calculated Property
Cp,gas	272.07	J/mol×K	683.96	Joback Calculated Property
η	[0.0012970; 0.0022970]	Pa×s	[288.15; 318.15]
η	0.0022970	Pa×s	288.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0019180	Pa×s	298.15	Density and Viscosity Studies of Binary Mixtures of N,N-Dimethylformamide with Toluene and Methyl Benzoate at (298.15, 303.15, 308.15, and 313.15) K
η	0.0018510	Pa×s	298.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0016670	Pa×s	303.15	Density, Viscosity, and Speed of Sound of (Methyl Benzoate + Cyclohexane), (Methyl Benzoate + n-Hexane), (Methyl Benzoate + Heptane), and (Methyl Benzoate + Octane) at Temperatures of (303.15, 308.15, and 313.15) K
η	0.0017780	Pa×s	303.15	Density and Viscosity Studies of Binary Mixtures of N,N-Dimethylformamide with Toluene and Methyl Benzoate at (298.15, 303.15, 308.15, and 313.15) K
η	0.0016790	Pa×s	303.15	Thermophysical Properties of Isoamyl Acetate or Methyl Benzoate + Hydrocarbon Binary Mixtures, at (303.15 and 313.15) K
η	0.0016630	Pa×s	308.15	Density and Viscosity Studies of Binary Mixtures of N,N-Dimethylformamide with Toluene and Methyl Benzoate at (298.15, 303.15, 308.15, and 313.15) K
η	0.0015310	Pa×s	308.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0015140	Pa×s	308.15	Density, Viscosity, and Speed of Sound of (Methyl Benzoate + Cyclohexane), (Methyl Benzoate + n-Hexane), (Methyl Benzoate + Heptane), and (Methyl Benzoate + Octane) at Temperatures of (303.15, 308.15, and 313.15) K
η	0.0014020	Pa×s	313.15	Density and Viscosity Studies of Binary Mixtures of N,N-Dimethylformamide with Toluene and Methyl Benzoate at (298.15, 303.15, 308.15, and 313.15) K
η	0.0014140	Pa×s	313.15	Thermophysical Properties of Isoamyl Acetate or Methyl Benzoate + Hydrocarbon Binary Mixtures, at (303.15 and 313.15) K
η	0.0013760	Pa×s	313.15	Density, Viscosity, and Speed of Sound of (Methyl Benzoate + Cyclohexane), (Methyl Benzoate + n-Hexane), (Methyl Benzoate + Heptane), and (Methyl Benzoate + Octane) at Temperatures of (303.15, 308.15, and 313.15) K
η	0.0012970	Pa×s	318.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
ρl	[1077.00; 1086.00]	kg/m3	[293.00; 303.15]
ρl	1086.00	kg/m3	293.00	KDB
ρl	1083.92	kg/m3	298.15	Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
ρl	1077.00	kg/m3	303.15	Study of molecular interactions in the mixtures of some primary alcohols with equimolar mixture of 1-propanol and alkylbenzoates at T = 303.15 K
γ	[0.03; 0.04]	N/m	[288.15; 358.15]
γ	0.04	N/m	288.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.04	N/m	298.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.04	N/m	308.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	318.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	328.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	338.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	348.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	358.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
278.15	100.00	1101.5
278.15	1000.00	1102.1
278.15	5000.00	1104.4
278.15	10000.00	1107.2
278.15	15000.00	1109.9
278.15	20000.00	1112.6
278.15	25000.00	1115.2
278.15	30000.00	1117.7
278.15	35000.00	1120.2
278.15	40000.00	1122.7
278.15	45000.00	1125.1
278.15	50000.00	1127.4
278.15	55000.00	1129.7
278.15	60000.00	1131.8
288.15	100.00	1092.1
288.15	1000.00	1092.6
288.15	5000.00	1095.0
288.15	10000.00	1097.9
288.15	15000.00	1100.8
288.15	20000.00	1103.6
288.15	25000.00	1106.3
288.15	30000.00	1109.0
288.15	35000.00	1111.6
288.15	40000.00	1114.1
288.15	45000.00	1116.6
288.15	50000.00	1119.1
288.15	55000.00	1121.4
288.15	60000.00	1123.6
298.15	100.00	1082.7
298.15	1000.00	1083.2
298.15	5000.00	1085.8
298.15	10000.00	1089.0
298.15	15000.00	1091.8
298.15	20000.00	1094.8
298.15	25000.00	1097.6
298.15	30000.00	1100.4
298.15	35000.00	1103.1
298.15	40000.00	1105.7
298.15	45000.00	1108.3
298.15	50000.00	1110.9
298.15	55000.00	1113.4
298.15	60000.00	1115.6
308.15	100.00	1073.0
308.15	1000.00	1073.6
308.15	5000.00	1076.2
308.15	10000.00	1079.5
308.15	15000.00	1082.6
308.15	20000.00	1085.7
308.15	25000.00	1088.6
308.15	30000.00	1091.5
308.15	35000.00	1094.3
308.15	40000.00	1097.1
308.15	45000.00	1099.8
308.15	50000.00	1102.4
308.15	55000.00	1105.0
308.15	60000.00	1107.4
318.15	100.00	1063.3
318.15	1000.00	1063.8
318.15	5000.00	1066.7
318.15	10000.00	1070.1
318.15	15000.00	1073.4
318.15	20000.00	1076.6
318.15	25000.00	1079.7
318.15	30000.00	1082.8
318.15	35000.00	1085.7
318.15	40000.00	1088.6
318.15	45000.00	1091.4
318.15	50000.00	1094.1
318.15	55000.00	1096.8
318.15	60000.00	1099.3
328.15	100.00	1053.6
328.15	1000.00	1054.3
328.15	5000.00	1057.2
328.15	10000.00	1060.8
328.15	15000.00	1064.3
328.15	20000.00	1067.6
328.15	25000.00	1070.9
328.15	30000.00	1074.0
328.15	35000.00	1077.1
328.15	40000.00	1080.1
328.15	45000.00	1083.0
328.15	50000.00	1085.9
328.15	55000.00	1088.7
328.15	60000.00	1091.2
338.15	100.00	1044.1
338.15	1000.00	1044.8
338.15	5000.00	1048.0
338.15	10000.00	1051.7
338.15	15000.00	1055.3
338.15	20000.00	1058.8
338.15	25000.00	1062.2
338.15	30000.00	1065.5
338.15	35000.00	1068.8
338.15	40000.00	1071.9
338.15	45000.00	1074.9
338.15	50000.00	1077.9
338.15	55000.00	1080.8
338.15	60000.00	1083.5
348.15	100.00	1034.4
348.15	1000.00	1035.1
348.15	5000.00	1038.4
348.15	10000.00	1042.4
348.15	15000.00	1046.2
348.15	20000.00	1049.8
348.15	25000.00	1053.4
348.15	30000.00	1056.9
348.15	35000.00	1060.3
348.15	40000.00	1063.5
348.15	45000.00	1066.7
348.15	50000.00	1069.8
348.15	55000.00	1072.8
348.15	60000.00	1075.5
358.15	100.00	1024.9
358.15	1000.00	1025.6
358.15	5000.00	1029.1
358.15	10000.00	1033.3
358.15	15000.00	1037.3
358.15	20000.00	1041.2
358.15	25000.00	1044.9
358.15	30000.00	1048.5
358.15	35000.00	1052.0
358.15	40000.00	1055.4
358.15	45000.00	1058.7
358.15	50000.00	1061.9
358.15	55000.00	1065.1
358.15	60000.00	1067.9
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[350.33; 502.55]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48415e+01
Coefficient B			-4.20259e+03
Coefficient C			-6.15670e+01
Temperature range, min.			350.33
Temperature range, max.			502.55
Pvap	1.33	kPa	350.33	Calculated Property
Pvap	2.98	kPa	367.24	Calculated Property
Pvap	6.13	kPa	384.16	Calculated Property
Pvap	11.74	kPa	401.07	Calculated Property
Pvap	21.12	kPa	417.98	Calculated Property
Pvap	36.04	kPa	434.90	Calculated Property
Pvap	58.70	kPa	451.81	Calculated Property
Pvap	91.81	kPa	468.72	Calculated Property
Pvap	138.57	kPa	485.64	Calculated Property
Pvap	202.65	kPa	502.55	Calculated Property
Pvap	[1.84e-03; 3484.87]	kPa	[260.75; 693.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.04360e+02
Coefficient B			-1.02686e+04
Coefficient C			-1.28853e+01
Coefficient D			6.03145e-06
Temperature range, min.			260.75
Temperature range, max.			693.00
Pvap	1.84e-03	kPa	260.75	Calculated Property
Pvap	0.11	kPa	308.78	Calculated Property
Pvap	1.86	kPa	356.81	Calculated Property
Pvap	13.83	kPa	404.83	Calculated Property
Pvap	61.63	kPa	452.86	Calculated Property
Pvap	194.96	kPa	500.89	Calculated Property
Pvap	488.25	kPa	548.92	Calculated Property
Pvap	1040.10	kPa	596.94	Calculated Property
Pvap	1979.63	kPa	644.97	Calculated Property
Pvap	3484.87	kPa	693.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, methyl ester.

Mixtures

• Carbon dioxide + Benzoic acid, methyl ester
• 1-Propanol + Benzoic acid, methyl ester + 1-Butanol
• 1-Propanol + Benzoic acid, methyl ester + 1-Pentanol
• 1-Propanol + Benzoic acid, methyl ester
• Benzoic acid, methyl ester + 1-Hexanol
• Benzoic acid, methyl ester + Cyclohexane
• Benzoic acid, methyl ester + o-Xylene
• Benzoic acid, methyl ester + Benzene, 1,3-dimethyl-
• p-Xylene + Benzoic acid, methyl ester
• Benzoic acid, methyl ester + Benzene, ethyl-
• Benzoic acid, methyl ester + Ethanol
• n-Hexane + Benzoic acid, methyl ester
• Benzoic acid, methyl ester + Heptane
• Benzoic acid, methyl ester + Octane
• Butane + Benzoic acid, methyl ester
• Benzoic acid, methyl ester + Pentane
• Benzoic acid, methyl ester + Formamide, N,N-dimethyl-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Compressed liquid density measurements for {methylbenzoate + (cyclohexane or 1-hexanol)} binary systems
• Study of molecular interactions in the mixtures of some primary alcohols with equimolar mixture of 1-propanol and alkylbenzoates at T = 303.15 K
• Solubilities of CO2 capture absorbents methyl benzoate, ethyl hexanoate and methyl heptanoate
• Below the room temperature measurements of solubilities in ester absorbents for CO2 capture
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Partition Coefficients of Organic Solutes between Supercritical Carbon Dioxide and Water: Experimental Measurements and Empirical Correlations
• Density and Viscosity Studies of Binary Mixtures of N,N-Dimethylformamide with Toluene and Methyl Benzoate at (298.15, 303.15, 308.15, and 313.15) K
• Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
• Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
• Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
• Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
• Thermophysical Properties of Isoamyl Acetate or Methyl Benzoate + Hydrocarbon Binary Mixtures, at (303.15 and 313.15) K
• In Situ Determination of Phase Equilibria of Methyl Benzoate + Alkane Mixtures Using an Infrared Absorption Method. Comparison with Polar GC-SAFT Predictions
• Density, Viscosity, and Speed of Sound of (Methyl Benzoate + Cyclohexane), (Methyl Benzoate + n-Hexane), (Methyl Benzoate + Heptane), and (Methyl Benzoate + Octane) at Temperatures of (303.15, 308.15, and 313.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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