Chemical Properties of (E)-1-Propene-1,2,3-tricarboxylic acid (CAS 4023-65-8)

InChI

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

InChI Key

GTZCVFVGUGFEME-HNQUOIGGSA-N

Formula

C6H6O6

SMILES

O=C(O)C=C(CC(=O)O)C(=O)O

Molecular Weight¹

174.11

CAS

4023-65-8

Other Names

• 1-Propene-1,2,3-tricarboxylic acid, trans
• 1-Propene-1,trans-2,3-tricarboxylic acid
• 1-propene-1,2,3-tricarboxylic acid, (E)-
• Aconitic acid, trans
• E-1-propene-1,2,3-tricarboxylic acid, tributyl ester
• trans-1,2,3-propenetricarboxylic acid
• trans-1-propene-1,2,3-tricarboxylic acid
• trans-Aconitate
• trans-achilleaic acid
• trans-achilleic acid
• trans-aconitic acid
• trans-citridinic acid
• trans-equisetic acid
• trans-pyrocitric acid

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vapH° : Enthalpy of vaporization at standard conditions (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_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
ΔcH°solid	-1985.80 ± 2.50	kJ/mol	NIST
ΔfG°	-725.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-854.17	kJ/mol	Joback Calculated Property
ΔfH°solid	-1233.00 ± 3.00	kJ/mol	NIST
ΔfusH°	27.25	kJ/mol	Joback Calculated Property
ΔvapH°	99.26	kJ/mol	Joback Calculated Property
log10WS	0.51		Crippen Calculated Property
logPoct/wat	-0.443		Crippen Calculated Property
McVol	113.420	ml/mol	McGowan Calculated Property
Pc	6180.53	kPa	Joback Calculated Property
Tboil	778.87	K	Joback Calculated Property
Tc	966.03	K	Joback Calculated Property
Tfus	[455.75; 456.45]	K
Tfus	455.75 ± 0.80	K	NIST
Tfus	456.45 ± 0.60	K	NIST
Vc	0.427	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[293.62; 317.62]	J/mol×K	[778.87; 966.03]
Cp,gas	293.62	J/mol×K	778.87	Joback Calculated Property
Cp,gas	298.29	J/mol×K	810.06	Joback Calculated Property
Cp,gas	302.67	J/mol×K	841.26	Joback Calculated Property
Cp,gas	306.77	J/mol×K	872.45	Joback Calculated Property
Cp,gas	310.61	J/mol×K	903.64	Joback Calculated Property
Cp,gas	314.22	J/mol×K	934.84	Joback Calculated Property
Cp,gas	317.62	J/mol×K	966.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-1-Propene-1,2,3-tricarboxylic acid.

Mixtures

• (E)-1-Propene-1,2,3-tricarboxylic acid + Cyclohexanone + Water
• Methyl Isobutyl Ketone + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• 1-Dodecanol + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• Benzyl alcohol + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• Benzene + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• (E)-1-Propene-1,2,3-tricarboxylic acid + Heptane + Water

Sources

• Crippen Method
• Crippen Method
• Effect of Diluents on Extraction Equilibrium of trans-Aconitic Acid
• Joback Method
• McGowan Method
• NIST Webbook

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