Chemical Properties of Di-n-octyl phthalate (CAS 117-84-0)

InChI

InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

InChI Key

MQIUGAXCHLFZKX-UHFFFAOYSA-N

Formula

C24H38O4

SMILES

CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

Molecular Weight¹

390.56

CAS

117-84-0

Other Names

• 1,2-BENZENEDICARBOXYLIC ACID
• 1,2-Benzenedicarbonic acid, dioctyl ester
• 1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester
• 1,2-Benzenedicarboxylic acid, dioctyl ester
• Celluflex dop
• DIOCTYL ESTER
• DNOP
• Dicapryl phthalate
• Dinopol NOP
• Dioctyl o-benzenedicarboxylate
• Dioctyl o-phthalate
• Dioktylester kyseliny ftalove
• NSC 15318
• Octyl phthalate
• PX-138
• Polycizer 162
• Rcra waste number U107
• Vinicizer 85
• Vinycizer 85
• dioctyl 1,2-benzenedicarboxylate
• dioctyl phthalate
• n-Octyl phthalate
• o-Benzenedicarboxylic acid, dioctyl ester
• phthalic acid, dioctyl ester

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid 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_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).
• NFPA Fire : NFPA Fire Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	1.1558		Relay (1.0) Calculated Property
ΔcH°liquid	-13839.00	kJ/mol	NIST
ΔfH°gas	-902.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.31	kJ/mol	Joback Calculated Property
ΔvapH°	109.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	[-5.12; -5.11]
log10WS	-5.11		Aq. Solubility Prediction
log10WS	-5.12		Estimated Solubility
logPoct/wat	6.721		Crippen Calculated Property
McVol	340.140	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
Pc	1080.00	kPa	Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
Inp	[416.10; 2741.00]
Inp	420.40		NIST
Inp	2682.00		NIST
Inp	2685.00		NIST
Inp	2687.00		NIST
Inp	2741.00		NIST
Inp	2686.00		NIST
Inp	420.40		NIST
Inp	416.10		NIST
Inp	2682.00		NIST
Inp	2686.00		NIST
Inp	2741.00		NIST
Inp	2687.00		NIST
S°solid,1 bar	755.20	J/mol×K	NIST
Tboil	659.00 ± 5.00	K	NIST
Tc	862.34	K	Relay (1.0) Calculated Property
Tfus	255.82	K	Aq. Solubility Prediction
Vc	1.294	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
Cp,solid	707.10	J/mol×K	300.00	NIST
ΔvapH	[99.50; 122.70]	kJ/mol	[298.00; 473.00]
ΔvapH	122.70	kJ/mol	298.00	A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure
ΔvapH	107.60	kJ/mol	408.00	NIST
ΔvapH	99.50	kJ/mol	473.00	NIST
n0	[1.48100; 1.48500]		[298.15; 308.15]
n0	1.48500		298.15	Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of 1,4-Dioxane + Ethyl Acetoacetate, + Diethyl Oxalate, + Diethyl Phthalate, or + Dioctyl Phthalate at 298.15, 303.15, and 308.15 K
n0	1.48310		303.15	Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of 1,4-Dioxane + Ethyl Acetoacetate, + Diethyl Oxalate, + Diethyl Phthalate, or + Dioctyl Phthalate at 298.15, 303.15, and 308.15 K
n0	1.48100		308.15	Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of 1,4-Dioxane + Ethyl Acetoacetate, + Diethyl Oxalate, + Diethyl Phthalate, or + Dioctyl Phthalate at 298.15, 303.15, and 308.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[492.58; 1152.16]	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			1.22840e+01
Coefficient B			2.03584e+00
Coefficient C			-1.05676e-03
Coefficient D			1.60800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	492.58	J/mol×K	273.00	Calculated Property
Cp,gas	607.38	J/mol×K	353.78	Calculated Property
Cp,gas	710.61	J/mol×K	434.56	Calculated Property
Cp,gas	802.78	J/mol×K	515.33	Calculated Property
Cp,gas	884.41	J/mol×K	596.11	Calculated Property
Cp,gas	956.01	J/mol×K	676.89	Calculated Property
Cp,gas	1018.07	J/mol×K	757.67	Calculated Property
Cp,gas	1071.11	J/mol×K	838.44	Calculated Property
Cp,gas	1115.64	J/mol×K	919.22	Calculated Property
Cp,gas	1152.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.2592158; 0.0000434]	Pa×s	[255.82; 769.54]	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			-1.43744e+01
Coefficient B			3.33188e+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.			255.82
Temperature range, max.			769.54
η	0.2592158	Pa×s	255.82	Calculated Property
η	0.0240883	Pa×s	312.90	Calculated Property
η	0.0046595	Pa×s	369.98	Calculated Property
η	0.0013983	Pa×s	427.06	Calculated Property
η	0.0005573	Pa×s	484.14	Calculated Property
η	0.0002697	Pa×s	541.22	Calculated Property
η	0.0001499	Pa×s	598.30	Calculated Property
η	0.0000923	Pa×s	655.38	Calculated Property
η	0.0000614	Pa×s	712.46	Calculated Property
η	0.0000434	Pa×s	769.54	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[508.80; 761.92]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.29723e+01
Coefficient B			-4.89620e+03
Coefficient C			-1.22804e+02
Temperature range, min.			508.80
Temperature range, max.			761.92
Pvap	1.33	kPa	508.80	Calculated Property
Pvap	3.16	kPa	536.92	Calculated Property
Pvap	6.69	kPa	565.05	Calculated Property
Pvap	12.98	kPa	593.17	Calculated Property
Pvap	23.34	kPa	621.30	Calculated Property
Pvap	39.44	kPa	649.42	Calculated Property
Pvap	63.20	kPa	677.55	Calculated Property
Pvap	96.75	kPa	705.67	Calculated Property
Pvap	142.42	kPa	733.80	Calculated Property
Pvap	202.64	kPa	761.92	Calculated Property
Pvap	[4.11e-03; 0.92]	kPa	[423.15; 523.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			2.27880e+01
Coefficient B			-1.19674e+04
Coefficient C			1.07854e-04
Coefficient D			-9.54457e-11
Coefficient E			0.00000e+00
Temperature range, min.			423.15
Temperature range, max.			523.15
Pvap	4.11e-03	kPa	423.15	Calculated Property
Pvap	8.48e-03	kPa	434.26	Calculated Property
Pvap	0.02	kPa	445.37	Calculated Property
Pvap	0.03	kPa	456.48	Calculated Property
Pvap	0.06	kPa	467.59	Calculated Property
Pvap	0.11	kPa	478.71	Calculated Property
Pvap	0.19	kPa	489.82	Calculated Property
Pvap	0.33	kPa	500.93	Calculated Property
Pvap	0.56	kPa	512.04	Calculated Property
Pvap	0.92	kPa	523.15	Calculated Property

Similar Compounds

Find more compounds similar to Di-n-octyl phthalate.

Mixtures

• Furfural + Water + Di-n-octyl phthalate
• Pentanoic acid, 4-oxo- + Water + Di-n-octyl phthalate
• 1,4-Dioxane + Di-n-octyl phthalate

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure
• Liquid-Liquid Equilibria of Formic Acid and Furfural in a Biphasic Aqueous-Organic System: Optimization of Solvent and Amine Extractant
• Density, Viscosity, Refractive Index, and Speed of Sound in the Binary Mixtures of 1,4-Dioxane + Ethyl Acetoacetate, + Diethyl Oxalate, + Diethyl Phthalate, or + Dioctyl Phthalate at 298.15, 303.15, and 308.15 K
• Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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