Chemical Properties of M-TOLUIC ACID

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

Other Names

• 3-methylbenzoic acid
• benzoic acid, 3-methyl-
• m-Methylbenzoic 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°	-224.65	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°	20.27	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
ΔsubH°	97.00 ± 0.30	kJ/mol	NIST
ΔsubH°	97.00 ± 0.30	kJ/mol	NIST
ΔsubH°	97.00	kJ/mol	NIST
ΔvapH°	83.30	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	4000.70	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	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	383.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	383.07	K	Aq. Solubility Prediction
Tfus	384.00 ± 1.50	K	NIST
Tfus	384.40 ± 2.00	K	NIST
Tfus	381.90 ± 0.20	K	NIST
Tfus	381.90 ± 0.20	K	NIST
Vc	0.388	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	163.60	J/mol×K	298.00	NIST
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
ΔfusH	15.73	kJ/mol	381.90	NIST
ΔvapH	62.80	kJ/mol	503.00	NIST
ΔfusS	[41.20; 41.20]	J/mol×K	[381.90; 381.90]
ΔfusS	41.20	J/mol×K	381.90	NIST
ΔfusS	41.20	J/mol×K	381.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.11; 321.27]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.93900e+01
Coefficient B			6.76220e-01
Coefficient C			-4.48160e-04
Coefficient D			1.12600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.11	J/mol×K	273.00	Calculated Property
Cp,gas	168.74	J/mol×K	353.78	Calculated Property
Cp,gas	199.08	J/mol×K	434.56	Calculated Property
Cp,gas	225.48	J/mol×K	515.33	Calculated Property
Cp,gas	248.31	J/mol×K	596.11	Calculated Property
Cp,gas	267.92	J/mol×K	676.89	Calculated Property
Cp,gas	284.66	J/mol×K	757.67	Calculated Property
Cp,gas	298.90	J/mol×K	838.44	Calculated Property
Cp,gas	310.98	J/mol×K	919.22	Calculated Property
Cp,gas	321.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010803; 0.0002728]	Pa×s	[382.97; 539.70]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.15692e+01
Coefficient B			1.81482e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			382.97
Temperature range, max.			539.70
η	0.0010803	Pa×s	382.97	Calculated Property
η	0.0008791	Pa×s	400.39	Calculated Property
η	0.0007278	Pa×s	417.80	Calculated Property
η	0.0006117	Pa×s	435.22	Calculated Property
η	0.0005210	Pa×s	452.63	Calculated Property
η	0.0004491	Pa×s	470.04	Calculated Property
η	0.0003912	Pa×s	487.46	Calculated Property
η	0.0003441	Pa×s	504.87	Calculated Property
η	0.0003052	Pa×s	522.29	Calculated Property
η	0.0002728	Pa×s	539.70	Calculated Property

Similar Compounds

Find more compounds similar to M-TOLUIC ACID.

Mixtures

• M-TOLUIC ACID + Water
• Acetic acid, pentyl ester + M-TOLUIC ACID
• 1-Octanol + M-TOLUIC ACID

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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