Chemical Properties of Dihexyl phthalate

InChI

InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

InChI Key

KCXZNSGUUQJJTR-UHFFFAOYSA-N

Formula

C20H30O4

SMILES

CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC

Molecular Weight¹

334.46

Other Names

• 1,2-benzenedicarboxylic acid, dihexyl ester
• Dihexylester kyseliny ftalove
• di-n-Hexyl phthalate
• dihexyl benzene-1,2-dicarboxylate
• phthalic acid, dihexyl ester

• ω : Acentric Factor.
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	1.0110		Relay (1.0) Calculated Property
ΔfH°gas	-819.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.95	kJ/mol	Joback Calculated Property
ΔvapH°	95.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	[-6.14; -5.94]
log10WS	-5.94		Aq. Solubility Prediction
log10WS	-6.14		Estimated Solubility
logPoct/wat	5.161		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Pc	1340.00	kPa	Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
Inp	[2272.00; 2331.00]
Inp	2305.00		NIST
Inp	2306.00		NIST
Inp	2308.00		NIST
Inp	2272.00		NIST
Inp	2281.00		NIST
Inp	2331.00		NIST
Inp	2308.00		NIST
Inp	2306.00		NIST
Inp	2305.00		NIST
Inp	2281.00		NIST
Inp	2308.00		NIST
Tboil	631.70	K	Relay (1.0) Calculated Property
Tc	833.65	K	Relay (1.0) Calculated Property
Tfus	215.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	1.073	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[92.00; 103.00]	kJ/mol	[365.00; 493.00]
ΔvapH	103.00	kJ/mol	365.00	NIST
ΔvapH	92.00	kJ/mol	493.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[407.73; 945.80]	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			1.59200e+01
Coefficient B			1.65584e+00
Coefficient C			-8.39160e-04
Coefficient D			1.13200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	407.73	J/mol×K	273.00	Calculated Property
Cp,gas	501.70	J/mol×K	353.78	Calculated Property
Cp,gas	586.30	J/mol×K	434.56	Calculated Property
Cp,gas	661.87	J/mol×K	515.33	Calculated Property
Cp,gas	728.77	J/mol×K	596.11	Calculated Property
Cp,gas	787.36	J/mol×K	676.89	Calculated Property
Cp,gas	838.00	J/mol×K	757.67	Calculated Property
Cp,gas	881.05	J/mol×K	838.44	Calculated Property
Cp,gas	916.86	J/mol×K	919.22	Calculated Property
Cp,gas	945.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[1.0022271; 0.0000739]	Pa×s	[215.15; 700.08]	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			-1.37335e+01
Coefficient B			2.95524e+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.			215.15
Temperature range, max.			700.08
η	1.0022271	Pa×s	215.15	Calculated Property
η	0.0640080	Pa×s	269.03	Calculated Property
η	0.0102379	Pa×s	322.91	Calculated Property
η	0.0027660	Pa×s	376.79	Calculated Property
η	0.0010368	Pa×s	430.67	Calculated Property
η	0.0004834	Pa×s	484.56	Calculated Property
η	0.0002626	Pa×s	538.44	Calculated Property
η	0.0001594	Pa×s	592.32	Calculated Property
η	0.0001051	Pa×s	646.20	Calculated Property
η	0.0000739	Pa×s	700.08	Calculated Property

Similar Compounds

Find more compounds similar to Dihexyl phthalate.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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