Chemical Properties of 2,3,5,6-Tetramethylbenzoic acid (CAS 2604-45-7)

InChI

InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)

InChI Key

STIDRZRESMTQBD-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

Cc1cc(C)c(C)c(C(=O)O)c1C

Molecular Weight¹

178.23

CAS

2604-45-7

Other Names

• Benzoic acid, 2,3,5,6-tetramethyl-

• 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_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_subH : Enthalpy of sublimation 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).
• 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	0.7337		Relay (1.0) Calculated Property
ΔcH°solid	-5823.50 ± 1.00	kJ/mol	NIST
ΔfH°gas	[-400.10; -400.00]	kJ/mol
ΔfH°gas	-400.10 ± 2.20	kJ/mol	NIST
ΔfH°gas	-400.00	kJ/mol	NIST
ΔfH°solid	[-506.20; -506.10]	kJ/mol
ΔfH°solid	-506.20 ± 2.00	kJ/mol	NIST
ΔfH°solid	-506.10 ± 1.00	kJ/mol	NIST
ΔfusH°	26.87	kJ/mol	Joback Calculated Property
ΔsubH°	[106.10; 106.10]	kJ/mol
ΔsubH°	106.10 ± 0.80	kJ/mol	NIST
ΔsubH°	106.10	kJ/mol	NIST
ΔsubH°	106.10 ± 0.80	kJ/mol	NIST
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-2.75		Relay (1.0) Calculated Property
logPoct/wat	2.618		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2729.71	kPa	Joback Calculated Property
Tboil	554.15	K	Relay (1.0) Calculated Property
Tc	812.92	K	Relay (1.0) Calculated Property
Tfus	416.29	K	Relay (1.0) Calculated Property
Vc	0.539	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[374.20; 438.14]	J/mol×K	[643.39; 863.20]
Cp,gas	374.20	J/mol×K	643.39	Joback Calculated Property
Cp,gas	386.53	J/mol×K	680.02	Joback Calculated Property
Cp,gas	398.16	J/mol×K	716.66	Joback Calculated Property
Cp,gas	409.11	J/mol×K	753.29	Joback Calculated Property
Cp,gas	419.41	J/mol×K	789.93	Joback Calculated Property
Cp,gas	429.08	J/mol×K	826.56	Joback Calculated Property
Cp,gas	438.14	J/mol×K	863.20	Joback Calculated Property
Cp,solid	231.70	J/mol×K	298.15	NIST
η	[0.0001852; 0.0006729]	Pa×s	[450.83; 643.39]
η	0.0006729	Pa×s	450.83	Joback Calculated Property
η	0.0005053	Pa×s	482.92	Joback Calculated Property
η	0.0003932	Pa×s	515.02	Joback Calculated Property
η	0.0003151	Pa×s	547.11	Joback Calculated Property
η	0.0002588	Pa×s	579.20	Joback Calculated Property
η	0.0002170	Pa×s	611.30	Joback Calculated Property
η	0.0001852	Pa×s	643.39	Joback Calculated Property
ΔsubH	104.60 ± 0.80	kJ/mol	340.50	NIST

Similar Compounds

Find more compounds similar to 2,3,5,6-Tetramethylbenzoic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.