Chemical Properties of 2,3,6-Trimethylbenzoic acid (CAS 2529-36-4)

InChI

InChI=1S/C10H12O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3,(H,11,12)

InChI Key

JRUKSSBDIZXQDX-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

Cc1ccc(C)c(C(=O)O)c1C

Molecular Weight¹

164.20

CAS

2529-36-4

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5174.52 ± 0.84	kJ/mol	NIST
ΔfH°gas	-371.20 ± 1.90	kJ/mol	NIST
ΔfH°solid	-475.60 ± 1.90	kJ/mol	NIST
ΔfusH°	24.67	kJ/mol	Joback Calculated Property
ΔsubH°	[104.40; 104.40]	kJ/mol
ΔsubH°	104.40 ± 0.20	kJ/mol	NIST
ΔsubH°	104.40	kJ/mol	NIST
ΔsubH°	104.40 ± 0.20	kJ/mol	NIST
ΔvapH°	84.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.49	eV	Relay (1.0) Calculated Property
log10WS	-2.40		Relay (1.0) Calculated Property
logPoct/wat	2.310		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Inp	1402.00		NIST
Tboil	547.45	K	Relay (1.0) Calculated Property
Tc	800.11	K	Relay (1.0) Calculated Property
Tfus	375.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.64; 418.37]	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			7.39000e+00
Coefficient B			7.47260e-01
Coefficient C			-4.22880e-04
Coefficient D			8.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.64	J/mol×K	273.00	Calculated Property
Cp,gas	222.66	J/mol×K	353.78	Calculated Property
Cp,gas	259.37	J/mol×K	434.56	Calculated Property
Cp,gas	292.03	J/mol×K	515.33	Calculated Property
Cp,gas	320.91	J/mol×K	596.11	Calculated Property
Cp,gas	346.31	J/mol×K	676.89	Calculated Property
Cp,gas	368.47	J/mol×K	757.67	Calculated Property
Cp,gas	387.69	J/mol×K	838.44	Calculated Property
Cp,gas	404.23	J/mol×K	919.22	Calculated Property
Cp,gas	418.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007918; 0.0002356]	Pa×s	[427.04; 586.90]	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			-1.15919e+01
Coefficient B			1.90062e+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.			427.04
Temperature range, max.			586.90
η	0.0007918	Pa×s	427.04	Calculated Property
η	0.0006629	Pa×s	444.80	Calculated Property
η	0.0005626	Pa×s	462.56	Calculated Property
η	0.0004833	Pa×s	480.33	Calculated Property
η	0.0004197	Pa×s	498.09	Calculated Property
η	0.0003680	Pa×s	515.85	Calculated Property
η	0.0003255	Pa×s	533.61	Calculated Property
η	0.0002902	Pa×s	551.37	Calculated Property
η	0.0002606	Pa×s	569.14	Calculated Property
η	0.0002356	Pa×s	586.90	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[411.00; 600.03]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38828e+01
Coefficient B			-4.38457e+03
Coefficient C			-8.84900e+01
Temperature range, min.			411.00
Temperature range, max.			600.03
Pvap	1.33	kPa	411.00	Calculated Property
Pvap	3.06	kPa	432.00	Calculated Property
Pvap	6.39	kPa	453.01	Calculated Property
Pvap	12.30	kPa	474.01	Calculated Property
Pvap	22.14	kPa	495.01	Calculated Property
Pvap	37.60	kPa	516.02	Calculated Property
Pvap	60.78	kPa	537.02	Calculated Property
Pvap	94.12	kPa	558.02	Calculated Property
Pvap	140.39	kPa	579.03	Calculated Property
Pvap	202.64	kPa	600.03	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.