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

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

• 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).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6607		Relay (1.0) Calculated Property
PAff	836.70	kJ/mol	NIST
BasG	805.70	kJ/mol	NIST
ΔcH°solid	[-3868.00; -3862.30]	kJ/mol
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°	-224.65	kJ/mol	Joback Calculated Property
ΔfH°gas	[-330.40; -324.50]	kJ/mol
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
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
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
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	4000.70	kPa	Joback Calculated Property
Inp	[1213.00; 1213.00]
Inp	1213.00		NIST
Inp	1213.00		NIST
Inp	1213.00		NIST
Tboil	547.70	K	NIST
Tc	775.00	K	Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
Tfus	[450.15; 455.10]	K
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	453.46	K	Aq. Solubility Prediction
Tfus	455.00 ± 2.00	K	NIST
Tfus	450.15 ± 2.50	K	NIST
Tfus	452.80 ± 0.30	K	NIST
Tfus	452.80 ± 0.30	K	NIST
Vc	0.388	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.47; 290.51]	J/mol×K	[559.81; 789.26]
Cp,gas	238.47	J/mol×K	559.81	Joback Calculated Property
Cp,gas	248.82	J/mol×K	598.05	Joback Calculated Property
Cp,gas	258.45	J/mol×K	636.29	Joback Calculated Property
Cp,gas	267.39	J/mol×K	674.53	Joback Calculated Property
Cp,gas	275.69	J/mol×K	712.77	Joback Calculated Property
Cp,gas	283.38	J/mol×K	751.02	Joback Calculated Property
Cp,gas	290.51	J/mol×K	789.26	Joback Calculated Property
Cp,solid	169.00	J/mol×K	298.00	NIST
η	[0.0002418; 0.0011288]	Pa×s	[379.46; 559.81]
η	0.0011288	Pa×s	379.46	Joback Calculated Property
η	0.0007946	Pa×s	409.52	Joback Calculated Property
η	0.0005869	Pa×s	439.58	Joback Calculated Property
η	0.0004506	Pa×s	469.63	Joback Calculated Property
η	0.0003571	Pa×s	499.69	Joback Calculated Property
η	0.0002906	Pa×s	529.75	Joback Calculated Property
η	0.0002418	Pa×s	559.81	Joback Calculated Property
ΔfusH	[22.72; 22.72]	kJ/mol	[452.80; 452.80]
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]
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
Pvap	[1.33; 202.64]	kPa	[421.56; 577.86]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54810e+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	[5.17; 3829.19]	kPa	[452.75; 773.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.46674e+02
Coefficient B			-1.53125e+04
Coefficient C			-1.83932e+01
Coefficient D			6.20185e-06
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

Similar Compounds

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

Mixtures

• Benzoic acid, 4-methyl- + Water
• p-Xylene + Benzoic acid, 4-methyl-
• p-Xylene + Benzoic acid, 4-methyl- + Water
• Acetic acid, 2-methylpropyl ester + Benzoic acid, 4-methyl-
• Formamide, N,N-dimethyl- + Benzoic acid, 4-methyl-
• Benzoic acid + Trichloromethane + Benzoic acid, 4-methyl-
• Benzoic acid + Benzoic acid, 4-methyl- + Acetic acid
• Benzoic acid, 4-methyl- + Acetic acid
• Benzoic acid, 4-methyl- + Acetic acid + Water
• 1-Octanol + Benzoic acid, 4-methyl-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• The effect of temperature on the solubility of benzoic acid derivatives in water
• Determination and modeling of aqueous solubility of 4-position substituted benzoic acid compounds in a high-temperature solution
• Solubility and partition coefficient of p-toluic acid in p-xylene and water
• Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
• Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids
• Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
• Measurement and Correlation of the Solubility for Camptothecine in Different Organic Solvents
• Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
• Solid-Liquid Equilibrium Solubility, Thermodynamic Properties, and Molecular Simulation of Phenylphosphonic Acid in 15 Pure Solvents at Different Temperatures
• Solid-Liquid Equilibria of Several Systems Containing Acetic Acid
• 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
• Solubilities of Benzene Carboxylic Acids in Isobutyl Acetate from (299.73 to 353.15) K
• Solubilities of Benzoic Acid, p-Methylbenzoic Acid, m-Methylbenzoic Acid, o-Methylbenzoic Acid, p-Hydroxybenzoic Acid, and o-Nitrobenzoic Acid in 1-Octanol
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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