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).
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• 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.
• 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
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
log10WS	-7.53		Crippen Calculated Property
logPoct/wat	2.183		Crippen Calculated Property
McVol	133.290	ml/mol	McGowan Calculated Property
Inp	1402.00		NIST

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[411.00; 600.03]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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