Chemical Properties of Benzoic acid, 3-methyl- (CAS 99-04-7)

InChI

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

InChI Key

GPSDUZXPYCFOSQ-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

Cc1cccc(C(=O)O)c1

Molecular Weight¹

136.15

CAS

99-04-7

Other Names

• 3-Methylbenzoic acid
• m-Methylbenzoic acid
• m-Toluic acid
• m-Toluylic acid
• meta-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).
• 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).
• 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	0.6555		Relay (1.0) Calculated Property
PAff	829.80	kJ/mol	NIST
BasG	798.80	kJ/mol	NIST
ΔcH°solid	[-3866.50; -3862.00]	kJ/mol
ΔcH°solid	-3866.50 ± 0.90	kJ/mol	NIST
ΔcH°solid	-3865.30 ± 0.79	kJ/mol	NIST
ΔcH°solid	-3862.00	kJ/mol	NIST
ΔfG°	-146.48	kJ/mol	Joback Calculated Property
ΔfH°gas	[-329.10; -327.90]	kJ/mol
ΔfH°gas	-327.90 ± 1.40	kJ/mol	NIST
ΔfH°gas	-329.10	kJ/mol	NIST
ΔfH°solid	[-426.10; -424.90]	kJ/mol
ΔfH°solid	-424.90 ± 1.40	kJ/mol	NIST
ΔfH°solid	-426.10 ± 0.96	kJ/mol	NIST
ΔfusH°	15.81	kJ/mol	Joback Calculated Property
ΔsubH°	[97.00; 97.00]	kJ/mol
ΔsubH°	97.00 ± 0.30	kJ/mol	NIST
ΔsubH°	97.00 ± 0.30	kJ/mol	NIST
ΔsubH°	97.00	kJ/mol	NIST
ΔvapH°	84.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.40 ± 0.20	eV	NIST
log10WS	-2.14		Aq. Solubility Prediction
logPoct/wat	1.693		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
Pc	4356.87	kPa	Joback Calculated Property
Inp	[1249.00; 1325.00]
Inp	1249.00		NIST
Inp	1325.00		NIST
Tboil	536.20	K	NIST
Tc	771.00	K	Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
Tfus	[381.90; 384.40]	K
Tfus	383.07	K	Aq. Solubility Prediction
Tfus	382.40	K	Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
Tfus	384.00 ± 1.50	K	NIST
Tfus	384.40 ± 2.00	K	NIST
Tfus	381.90 ± 0.20	K	NIST
Vc	0.380	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[235.84; 283.75]	J/mol×K	[560.15; 767.50]
Cp,gas	235.84	J/mol×K	560.15	Joback Calculated Property
Cp,gas	245.16	J/mol×K	594.71	Joback Calculated Property
Cp,gas	253.91	J/mol×K	629.27	Joback Calculated Property
Cp,gas	262.13	J/mol×K	663.82	Joback Calculated Property
Cp,gas	269.83	J/mol×K	698.38	Joback Calculated Property
Cp,gas	277.03	J/mol×K	732.94	Joback Calculated Property
Cp,gas	283.75	J/mol×K	767.50	Joback Calculated Property
Cp,solid	163.60	J/mol×K	298.00	NIST
η	[0.0001208; 0.0051891]	Pa×s	[329.61; 560.15]
η	0.0051891	Pa×s	329.61	Joback Calculated Property
η	0.0019990	Pa×s	368.03	Joback Calculated Property
η	0.0009222	Pa×s	406.46	Joback Calculated Property
η	0.0004863	Pa×s	444.88	Joback Calculated Property
η	0.0002839	Pa×s	483.30	Joback Calculated Property
η	0.0001794	Pa×s	521.73	Joback Calculated Property
η	0.0001208	Pa×s	560.15	Joback Calculated Property
ΔfusH	[15.73; 15.73]	kJ/mol	[381.90; 381.90]
ΔfusH	15.73	kJ/mol	381.90	NIST
ΔfusH	15.73	kJ/mol	381.90	NIST
ΔfusH	15.73	kJ/mol	381.90	NIST
ΔvapH	62.80	kJ/mol	503.00	NIST
ΔfusS	41.20	J/mol×K	381.90	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 3-methyl-.

Mixtures

• Acetic acid, pentyl ester + Benzoic acid, 3-methyl-
• Benzoic acid, 3-methyl- + Water
• 1-Octanol + Benzoic acid, 3-methyl-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• The effect of temperature on the solubility of benzoic acid derivatives in water
• Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
• Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
• 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
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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