Chemical Properties of Benzoic acid, 2-methyl- (CAS 118-90-1)

InChI

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

InChI Key

ZWLPBLYKEWSWPD-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

Cc1ccccc1C(=O)O

Molecular Weight¹

136.15

CAS

118-90-1

Other Names

• 2-methylbenzoic acid
• Orthotoluic acid
• o-Methylbenzoic acid
• o-Toluylic acid
• o-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,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_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).
• P_sub : Sublimation pressure (kPa).
• P_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ : Gas thermal conductivity (W/m×K).
• λ : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6572		ChemSep v8.3 pure component data
PAff	838.80	kJ/mol	NIST
BasG	807.80	kJ/mol	NIST
ΔcH°solid	[-3875.00; -3858.00]	kJ/mol
ΔcH°solid	-3874.90 ± 0.80	kJ/mol	NIST
ΔcH°solid	-3874.40 ± 4.60	kJ/mol	NIST
ΔcH°solid	-3875.00 ± 0.75	kJ/mol	NIST
ΔcH°solid	-3864.00	kJ/mol	NIST
ΔcH°solid	-3858.00	kJ/mol	NIST
μ	1.70	debye	ChemSep v8.3 pure component data
ΔfG°	-213.35	kJ/mol	ChemSep v8.3 pure component data
ΔfH°gas	[-331.20; -320.60]	kJ/mol
ΔfH°gas	-322.80	kJ/mol	ChemSep v8.3 pure component data
ΔfH°gas	-320.60 ± 1.50	kJ/mol	NIST
ΔfH°gas	-320.60	kJ/mol	NIST
ΔfH°gas	-331.20	kJ/mol	NIST
ΔfH°solid	[-427.10; -416.50]	kJ/mol
ΔfH°solid	-416.50 ± 1.50	kJ/mol	NIST
ΔfH°solid	-416.50 ± 0.92	kJ/mol	NIST
ΔfH°solid	-427.10 ± 3.80	kJ/mol	NIST
ΔfusH°	20.27	kJ/mol	Joback Calculated Property
ΔsubH°	[95.90; 95.90]	kJ/mol
ΔsubH°	95.90 ± 0.10	kJ/mol	NIST
ΔsubH°	95.90 ± 0.10	kJ/mol	NIST
ΔsubH°	95.90	kJ/mol	NIST
ΔsubH°	95.90 ± 0.10	kJ/mol	NIST
ΔsubH°	95.90 ± 0.10	kJ/mol	NIST
ΔsubH°	95.90	kJ/mol	NIST
ΔvapH°	79.30	kJ/mol	Relay (1.0) Calculated Property
IE	[9.10; 9.40]	eV
IE	9.10	eV	NIST
IE	9.40	eV	NIST
log10WS	-2.06		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
Ptriple	0.24	kPa	ChemSep v8.3 pure component data
Tboil	[531.70; 532.00]	K
Tboil	532.00	K	ChemSep v8.3 pure component data
Tboil	531.70	K	NIST
Tc	[751.00; 763.00]	K
Tc	763.00	K	Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
Tc	751.00	K	ChemSep v8.3 pure component data
Tfus	[376.50; 380.00]	K
Tfus	376.85	K	ChemSep v8.3 pure component data
Tfus	377.63	K	Aq. Solubility Prediction
Tfus	Outlier 380.00 ± 1.50	K	NIST
Tfus	376.50 ± 0.05	K	NIST
Tfus	377.65 ± 2.00	K	NIST
Tfus	376.90 ± 0.30	K	NIST
Tfus	376.90 ± 0.30	K	NIST
Ttriple	376.85	K	ChemSep v8.3 pure component data
UQi	3.91		ChemSep v8.3 pure component data
URi	5.06		ChemSep v8.3 pure component data
Vc	0.397	m3/kmol	ChemSep v8.3 pure component data
Zc	0.2450000		ChemSep v8.3 pure component data
Zra	0.24		ChemSep v8.3 pure component data

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	174.90	J/mol×K	298.00	NIST
ΔfusH	[20.17; 20.17]	kJ/mol	[376.90; 376.90]
ΔfusH	20.17	kJ/mol	376.90	NIST
ΔfusH	20.17	kJ/mol	376.90	NIST
ΔfusH	20.17	kJ/mol	376.90	NIST
ΔfusH	20.17	kJ/mol	376.90	NIST
Psub	[2.80e-03; 0.13]	kPa	[331.20; 373.00]
Psub	2.80e-03	kPa	331.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	4.21e-03	kPa	335.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	7.67e-03	kPa	341.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.01	kPa	345.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.02	kPa	348.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.02	kPa	351.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.03	kPa	355.40	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.04	kPa	358.60	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.04	kPa	358.70	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.05	kPa	361.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.07	kPa	364.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.08	kPa	367.40	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.13	kPa	373.00	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
ΔfusS	[53.50; 53.50]	J/mol×K	[376.90; 376.90]
ΔfusS	53.50	J/mol×K	376.90	NIST
ΔfusS	53.50	J/mol×K	376.90	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
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			8.59490e+01
Coefficient B			-9.29050e+02
Coefficient C			7.15724e+00
Coefficient D			-1.31450e-03
Coefficient E			5.08580e-07
Comment			ChemSep eq 16, IdealGasHeatCapacityCp
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	[256.51; 303.88]	J/mol×K	[376.85; 532.35]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			1.29490e+02
Coefficient B			1.80110e+01
Coefficient C			3.19724e+00
Coefficient D			5.74190e-03
Coefficient E			-3.97500e-06
Comment			ChemSep eq 16, LiquidHeatCapacityCp
Temperature range, min.			376.85
Temperature range, max.			532.35
Cp,liquid	256.51	J/mol×K	376.85	Calculated Property
Cp,liquid	262.25	J/mol×K	394.13	Calculated Property
Cp,liquid	267.94	J/mol×K	411.41	Calculated Property
Cp,liquid	273.55	J/mol×K	428.68	Calculated Property
Cp,liquid	279.06	J/mol×K	445.96	Calculated Property
Cp,liquid	284.42	J/mol×K	463.24	Calculated Property
Cp,liquid	289.62	J/mol×K	480.52	Calculated Property
Cp,liquid	294.62	J/mol×K	497.79	Calculated Property
Cp,liquid	299.38	J/mol×K	515.07	Calculated Property
Cp,liquid	303.88	J/mol×K	532.35	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019576; 0.0004342]	Pa×s	[376.85; 600.80]	ChemSep v8.3 pure component data
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.70150e+00
Coefficient B			1.47310e+03
Coefficient C			-2.50790e-01
Coefficient D			3.10900e-07
Coefficient E			2.00000e+00
Comment			ChemSep eq 101, LiquidViscosity
Temperature range, min.			376.85
Temperature range, max.			600.80
η	0.0019576	Pa×s	376.85	Calculated Property
η	0.0015214	Pa×s	401.73	Calculated Property
η	0.0012178	Pa×s	426.62	Calculated Property
η	0.0009993	Pa×s	451.50	Calculated Property
η	0.0008375	Pa×s	476.38	Calculated Property
η	0.0007146	Pa×s	501.27	Calculated Property
η	0.0006192	Pa×s	526.15	Calculated Property
η	0.0005439	Pa×s	551.03	Calculated Property
η	0.0004835	Pa×s	575.92	Calculated Property
η	0.0004342	Pa×s	600.80	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[69.96; 0.00]	kJ/mol	[376.85; 751.00]	ChemSep v8.3 pure component data
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			9.99560e+01
Coefficient B			8.02170e-01
Coefficient C			-9.34270e-01
Coefficient D			8.80500e-01
Coefficient E			-3.40600e-01
Critical temperature, Tc (K)			7.51000e+02
Comment			ChemSep eq 106, HeatOfVaporization
Temperature range, min.			376.85
Temperature range, max.			751.00
ΔvapH	69.96	kJ/mol	376.85	Calculated Property
ΔvapH	66.73	kJ/mol	418.42	Calculated Property
ΔvapH	63.29	kJ/mol	459.99	Calculated Property
ΔvapH	59.58	kJ/mol	501.57	Calculated Property
ΔvapH	55.49	kJ/mol	543.14	Calculated Property
ΔvapH	50.89	kJ/mol	584.71	Calculated Property
ΔvapH	45.54	kJ/mol	626.28	Calculated Property
ΔvapH	38.96	kJ/mol	667.86	Calculated Property
ΔvapH	29.80	kJ/mol	709.43	Calculated Property
ΔvapH	0.00	kJ/mol	751.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.24; 202.63]	kPa	[376.85; 561.58]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54533e+01
Coefficient B			-4.69014e+03
Coefficient C			-9.91310e+01
Temperature range, min.			376.85
Temperature range, max.			561.58
Pvap	0.24	kPa	376.85	Calculated Property
Pvap	0.76	kPa	397.38	Calculated Property
Pvap	2.10	kPa	417.90	Calculated Property
Pvap	5.10	kPa	438.43	Calculated Property
Pvap	11.23	kPa	458.95	Calculated Property
Pvap	22.69	kPa	479.48	Calculated Property
Pvap	42.67	kPa	500.00	Calculated Property
Pvap	75.44	kPa	520.53	Calculated Property
Pvap	126.51	kPa	541.05	Calculated Property
Pvap	202.63	kPa	561.58	Calculated Property
Pvap	[0.16; 3834.74]	kPa	[370.00; 751.00]	ChemSep v8.3 pure component data
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			1.26291e+02
Coefficient B			-1.37404e+04
Coefficient C			-1.55105e+01
Coefficient D			5.24507e-06
Coefficient E			2.00000e+00
Comment			ChemSep eq 101, VaporPressure
Temperature range, min.			370.00
Temperature range, max.			751.00
Pvap	0.16	kPa	370.00	Calculated Property
Pvap	1.58	kPa	412.33	Calculated Property
Pvap	9.37	kPa	454.67	Calculated Property
Pvap	38.16	kPa	497.00	Calculated Property
Pvap	118.38	kPa	539.33	Calculated Property
Pvap	300.36	kPa	581.67	Calculated Property
Pvap	655.64	kPa	624.00	Calculated Property
Pvap	1277.90	kPa	666.33	Calculated Property
Pvap	2286.39	kPa	708.67	Calculated Property
Pvap	3834.74	kPa	751.00	Calculated Property
Pvap	[0.24; 3834.56]	kPa	[376.85; 751.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.31614e+02
Coefficient B			-1.40488e+04
Coefficient C			-1.62792e+01
Coefficient D			5.55990e-06
Coefficient E			0.00000e+00
Temperature range, min.			376.85
Temperature range, max.			751.00
Pvap	0.24	kPa	376.85	Calculated Property
Pvap	2.10	kPa	418.42	Calculated Property
Pvap	11.45	kPa	459.99	Calculated Property
Pvap	43.95	kPa	501.57	Calculated Property
Pvap	130.60	kPa	543.14	Calculated Property
Pvap	320.94	kPa	584.71	Calculated Property
Pvap	683.97	kPa	626.28	Calculated Property
Pvap	1309.13	kPa	667.86	Calculated Property
Pvap	2310.21	kPa	709.43	Calculated Property
Pvap	3834.56	kPa	751.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1072.88; 340.91]	kg/m3	[376.85; 751.00]	ChemSep v8.3 pure component data
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			8.41612e+01
Coefficient B			2.46870e-01
Coefficient C			7.51000e+02
Coefficient D			2.85600e-01
Comment			ChemSep eq 105, LiquidDensity
Temperature range, min.			376.85
Temperature range, max.			751.00
ρl	1072.88	kg/m3	376.85	Calculated Property
ρl	1032.95	kg/m3	418.42	Calculated Property
ρl	990.98	kg/m3	459.99	Calculated Property
ρl	946.47	kg/m3	501.57	Calculated Property
ρl	898.68	kg/m3	543.14	Calculated Property
ρl	846.47	kg/m3	584.71	Calculated Property
ρl	787.88	kg/m3	626.28	Calculated Property
ρl	718.91	kg/m3	667.86	Calculated Property
ρl	628.75	kg/m3	709.43	Calculated Property
ρl	340.91	kg/m3	751.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 2.84e-05]	N/m	[376.85; 750.63]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-8.89630e-02
Coefficient B			3.30570e+01
Coefficient C			-2.05490e+00
Coefficient D			-1.17010e-04
Coefficient E			-5.68870e-07
Comment			ChemSep eq 16, SurfaceTension, ChemSep Tmax 751 K
Temperature range, min.			376.85
Temperature range, max.			750.63
γ	0.03	N/m	376.85	Calculated Property
γ	0.03	N/m	418.38	Calculated Property
γ	0.03	N/m	459.91	Calculated Property
γ	0.02	N/m	501.44	Calculated Property
γ	0.02	N/m	542.97	Calculated Property
γ	0.02	N/m	584.50	Calculated Property
γ	0.01	N/m	626.03	Calculated Property
γ	0.01	N/m	667.56	Calculated Property
γ	0.00	N/m	709.10	Calculated Property
γ	2.84e-05	N/m	750.63	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λ	[0.01; 0.05]	W/m×K	[274.00; 1000.00]	ChemSep v8.3 pure component data
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λ in W/m×K, T in K
Coefficient A			2.74270e-05
Coefficient B			1.13150e+00
Coefficient C			2.04730e+02
Coefficient D			5.51220e+04
Comment			ChemSep eq 102, VaporThermalConductivity
Temperature range, min.			274.00
Temperature range, max.			1000.00
λ	0.01	W/m×K	274.00	Calculated Property
λ	0.01	W/m×K	354.67	Calculated Property
λ	0.02	W/m×K	435.33	Calculated Property
λ	0.02	W/m×K	516.00	Calculated Property
λ	0.03	W/m×K	596.67	Calculated Property
λ	0.03	W/m×K	677.33	Calculated Property
λ	0.04	W/m×K	758.00	Calculated Property
λ	0.04	W/m×K	838.67	Calculated Property
λ	0.05	W/m×K	919.33	Calculated Property
λ	0.05	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λ	[0.18; 0.10]	W/m×K	[225.30; 595.30]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λ in W/m×K, T in K
Coefficient A			-1.31620e-01
Coefficient B			2.91950e+01
Coefficient C			-1.26630e+00
Coefficient D			7.06440e-05
Coefficient E			-8.44480e-07
Comment			ChemSep eq 16, LiquidThermalConductivity
Temperature range, min.			225.30
Temperature range, max.			595.30
λ	0.18	W/m×K	225.30	Calculated Property
λ	0.17	W/m×K	266.41	Calculated Property
λ	0.16	W/m×K	307.52	Calculated Property
λ	0.15	W/m×K	348.63	Calculated Property
λ	0.14	W/m×K	389.74	Calculated Property
λ	0.13	W/m×K	430.86	Calculated Property
λ	0.13	W/m×K	471.97	Calculated Property
λ	0.12	W/m×K	513.08	Calculated Property
λ	0.11	W/m×K	554.19	Calculated Property
λ	0.10	W/m×K	595.30	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-methyl-.

Mixtures

• Benzoic acid, 2-methyl- + Acetic acid + Water
• Benzoic acid, 2-methyl- + Acetic acid + o-Xylene
• Benzoic acid, 2-methyl- + Water
• Benzoic acid, 2-methyl- + o-Xylene
• Benzoic acid, 2-methyl- + Acetic acid
• Benzoic acid, 2-methyl- + 1-Octanol

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
• Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
• Solubilities of Phthalic Acid and o-Toluic Acid in Binary Acetic Acid + Water and Acetic Acid + o-Xylene Solvent Mixtures
• 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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