Chemical Properties of Benzoic acid, 3,4-dimethyl- (CAS 619-04-5)

InChI

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

InChI Key

OPVAJFQBSDUNQA-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

Cc1ccc(C(=O)O)cc1C

Molecular Weight¹

150.17

CAS

619-04-5

Other Names

• 1-Carboxy-3,4-dimethylbenzene
• 3,4-Dimethylbenzoic 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_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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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	0.6919		Relay (1.0) Calculated Property
ΔcH°solid	[-4502.00; -4501.90]	kJ/mol
ΔcH°solid	-4501.90 ± 0.50	kJ/mol	NIST
ΔcH°solid	-4502.00 ± 1.00	kJ/mol	NIST
ΔfG°	-225.86	kJ/mol	Joback Calculated Property
ΔfH°gas	[-362.40; -362.40]	kJ/mol
ΔfH°gas	-362.40 ± 1.70	kJ/mol	NIST
ΔfH°gas	-362.40	kJ/mol	NIST
ΔfH°solid	[-468.80; -468.80]	kJ/mol
ΔfH°solid	-468.80 ± 1.90	kJ/mol	NIST
ΔfH°solid	-468.80 ± 1.30	kJ/mol	NIST
ΔfusH°	22.47	kJ/mol	Joback Calculated Property
ΔsubH°	[106.40; 106.40]	kJ/mol
ΔsubH°	106.40 ± 0.30	kJ/mol	NIST
ΔsubH°	106.40	kJ/mol	NIST
ΔvapH°	91.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-2.68		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
Inp	1387.00		NIST
I	2447.00		NIST
Tboil	546.42	K	Relay (1.0) Calculated Property
Tc	787.06	K	Relay (1.0) Calculated Property
Tfus	[435.65; 437.00]	K
Tfus	437.00 ± 3.00	K	NIST
Tfus	435.65 ± 2.00	K	NIST
Vc	0.442	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

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	[0.0006631; 0.0002448]	Pa×s	[436.32; 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.			436.32
Temperature range, max.			569.66
η	0.0006631	Pa×s	436.32	Calculated Property
η	0.0005766	Pa×s	451.14	Calculated Property
η	0.0005058	Pa×s	465.96	Calculated Property
η	0.0004474	Pa×s	480.77	Calculated Property
η	0.0003986	Pa×s	495.59	Calculated Property
η	0.0003575	Pa×s	510.40	Calculated Property
η	0.0003226	Pa×s	525.22	Calculated Property
η	0.0002928	Pa×s	540.03	Calculated Property
η	0.0002671	Pa×s	554.85	Calculated Property
η	0.0002448	Pa×s	569.66	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[401.93; 580.46]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41709e+01
Coefficient B			-4.37093e+03
Coefficient C			-8.71000e+01
Temperature range, min.			401.93
Temperature range, max.			580.46
Pvap	1.33	kPa	401.93	Calculated Property
Pvap	3.04	kPa	421.77	Calculated Property
Pvap	6.30	kPa	441.60	Calculated Property
Pvap	12.12	kPa	461.44	Calculated Property
Pvap	21.81	kPa	481.28	Calculated Property
Pvap	37.09	kPa	501.11	Calculated Property
Pvap	60.11	kPa	520.95	Calculated Property
Pvap	93.38	kPa	540.79	Calculated Property
Pvap	139.81	kPa	560.62	Calculated Property
Pvap	202.64	kPa	580.46	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,4-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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