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-Toluic acid
• o-Toluylic 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_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• 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	0.6540		Relay (1.0) Calculated Property
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
ΔfG°	-146.48	kJ/mol	Joback Calculated Property
ΔfH°gas	[-331.20; -320.60]	kJ/mol
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°	15.81	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
ΔvapH°	80.79	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	4356.87	kPa	Joback Calculated Property
Tboil	531.70	K	NIST
Tc	763.00	K	Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
Tfus	[376.50; 380.00]	K
Tfus	377.63	K	Aq. Solubility Prediction
Tfus	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
Vc	0.377	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	174.90	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	[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
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	J/mol×K	376.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.24; 202.63]	kPa	[376.85; 561.58]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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	[0.24; 3834.56]	kPa	[376.85; 751.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.31614e+02
Coefficient B			-1.40488e+04
Coefficient C			-1.62792e+01
Coefficient D			5.55990e-06
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

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)
• 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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