Chemical Properties of Benzoic acid, 2,3-dimethyl- (CAS 603-79-2)

InChI

InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)

InChI Key

RIZUCYSQUWMQLX-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

Cc1cccc(C(=O)O)c1C

Molecular Weight¹

150.17

CAS

603-79-2

Other Names

• 2,3-Dimethylbenzoic acid
• Hemellitic acid

• ω : Acentric Factor.
• 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_subH : Enthalpy of sublimation at a given temperature (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).
• 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	0.6781		Relay (1.0) Calculated Property
ΔcH°solid	-4520.39 ± 0.79	kJ/mol	NIST
ΔfG°	-225.86	kJ/mol	Joback Calculated Property
ΔfH°gas	[-345.80; -345.80]	kJ/mol
ΔfH°gas	-345.80 ± 1.70	kJ/mol	NIST
ΔfH°gas	-345.80	kJ/mol	NIST
ΔfH°solid	[-450.41; -450.40]	kJ/mol
ΔfH°solid	-450.40 ± 1.70	kJ/mol	NIST
ΔfH°solid	-450.41 ± 0.96	kJ/mol	NIST
ΔfusH°	22.47	kJ/mol	Joback Calculated Property
ΔsubH°	[104.60; 104.60]	kJ/mol
ΔsubH°	104.60 ± 0.40	kJ/mol	NIST
ΔsubH°	104.60	kJ/mol	NIST
ΔsubH°	104.60 ± 0.40	kJ/mol	NIST
ΔvapH°	85.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
log10WS	-2.30		Relay (1.0) Calculated Property
logPoct/wat	2.002		Crippen Calculated Property
McVol	121.350	ml/mol	McGowan Calculated Property
Pc	3493.01	kPa	Joback Calculated Property
Tboil	542.57	K	Relay (1.0) Calculated Property
Tc	788.40	K	Relay (1.0) Calculated Property
Tfus	416.70 ± 2.00	K	NIST
Vc	0.434	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	216.30	J/mol×K	299.65	NIST
ΔfusH	[18.30; 18.30]	kJ/mol	[417.60; 417.60]
ΔfusH	18.30	kJ/mol	417.60	NIST
ΔfusH	18.30	kJ/mol	417.60	NIST
ΔsubH	102.30 ± 0.40	kJ/mol	326.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.87; 369.82]	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			-6.00000e+00
Coefficient B			7.11740e-01
Coefficient C			-4.35520e-04
Coefficient D			9.96000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.87	J/mol×K	273.00	Calculated Property
Cp,gas	195.70	J/mol×K	353.78	Calculated Property
Cp,gas	229.22	J/mol×K	434.56	Calculated Property
Cp,gas	258.75	J/mol×K	515.33	Calculated Property
Cp,gas	284.61	J/mol×K	596.11	Calculated Property
Cp,gas	307.11	J/mol×K	676.89	Calculated Property
Cp,gas	326.57	J/mol×K	757.67	Calculated Property
Cp,gas	343.29	J/mol×K	838.44	Calculated Property
Cp,gas	357.61	J/mol×K	919.22	Calculated Property
Cp,gas	369.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008104; 0.0002448]	Pa×s	[416.70; 569.66]	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			-1.15762e+01
Coefficient B			1.85772e+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.			416.70
Temperature range, max.			569.66
η	0.0008104	Pa×s	416.70	Calculated Property
η	0.0006805	Pa×s	433.70	Calculated Property
η	0.0005790	Pa×s	450.69	Calculated Property
η	0.0004984	Pa×s	467.69	Calculated Property
η	0.0004336	Pa×s	484.68	Calculated Property
η	0.0003808	Pa×s	501.68	Calculated Property
η	0.0003373	Pa×s	518.68	Calculated Property
η	0.0003011	Pa×s	535.67	Calculated Property
η	0.0002706	Pa×s	552.67	Calculated Property
η	0.0002448	Pa×s	569.66	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[405.57; 579.05]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45341e+01
Coefficient B			-4.53712e+03
Coefficient C			-8.71000e+01
Temperature range, min.			405.57
Temperature range, max.			579.05
Pvap	1.33	kPa	405.57	Calculated Property
Pvap	3.01	kPa	424.85	Calculated Property
Pvap	6.21	kPa	444.12	Calculated Property
Pvap	11.90	kPa	463.40	Calculated Property
Pvap	21.42	kPa	482.67	Calculated Property
Pvap	36.50	kPa	501.95	Calculated Property
Pvap	59.32	kPa	521.22	Calculated Property
Pvap	92.50	kPa	540.50	Calculated Property
Pvap	139.12	kPa	559.77	Calculated Property
Pvap	202.64	kPa	579.05	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2,3-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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