Chemical Properties of Diamyl phthalate (CAS 131-18-0)

InChI

InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

InChI Key

IPKKHRVROFYTEK-UHFFFAOYSA-N

Formula

C18H26O4

SMILES

CCCCCOC(=O)c1ccccc1C(=O)OCCCCC

Molecular Weight¹

306.40

CAS

131-18-0

Other Names

• 1,2-Benzenedicarboxylic acid, 1,2-dipentyl ester
• 1,2-benzenedicarboxylic acid dipentyl ester
• 1,2-benzenedicarboxylic acid, dipentyl ester
• 1,2-benzenedioic acid, dipentyl ester
• NSC 4720
• amoil
• amyl phthalate
• di-n-amyl phthalate
• di-n-pentyl o-phthalate
• di-n-pentyl phthalate
• dipentyl 1,2-butanedioate
• dipentyl benzene-1,2-dicarboxylate
• dipentyl phthalate
• phthalic acid dipentyl ester
• phthalic acid, dipentyl ester

• ω : Acentric Factor.
• 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_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_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	0.9366		Relay (1.0) Calculated Property
ΔcH°solid	-9875.00 ± 13.00	kJ/mol	NIST
ΔfH°gas	-779.93	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-924.00 ± 13.00	kJ/mol	NIST
ΔfusH°	44.77	kJ/mol	Joback Calculated Property
ΔvapH°	88.74	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Aq. Solubility Prediction
logPoct/wat	4.381		Crippen Calculated Property
McVol	255.600	ml/mol	McGowan Calculated Property
Pc	1430.00	kPa	Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
Inp	[2120.00; 2140.00]
Inp	2120.00		NIST
Inp	2121.00		NIST
Inp	2122.00		NIST
Inp	2140.00		NIST
Inp	2136.00		NIST
Inp	2127.00		NIST
Inp	2140.00		NIST
Inp	2120.00		NIST
Tboil	616.38	K	Relay (1.0) Calculated Property
Tc	817.35	K	Relay (1.0) Calculated Property
Tfus	252.73	K	Relay (1.0) Calculated Property
Vc	0.964	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	[87.30; 99.40]	kJ/mol	[356.50; 401.50]
ΔvapH	87.30	kJ/mol	356.50	NIST
ΔvapH	99.20	kJ/mol	373.00	NIST
ΔvapH	99.40	kJ/mol	401.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[365.30; 842.62]	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			1.77380e+01
Coefficient B			1.46584e+00
Coefficient C			-7.30360e-04
Coefficient D			8.94000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	365.30	J/mol×K	273.00	Calculated Property
Cp,gas	448.87	J/mol×K	353.78	Calculated Property
Cp,gas	524.14	J/mol×K	434.56	Calculated Property
Cp,gas	591.41	J/mol×K	515.33	Calculated Property
Cp,gas	650.95	J/mol×K	596.11	Calculated Property
Cp,gas	703.04	J/mol×K	676.89	Calculated Property
Cp,gas	747.97	J/mol×K	757.67	Calculated Property
Cp,gas	786.02	J/mol×K	838.44	Calculated Property
Cp,gas	817.48	J/mol×K	919.22	Calculated Property
Cp,gas	842.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011416; 0.0000930]	Pa×s	[416.22; 668.24]	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			-1.34231e+01
Coefficient B			2.76692e+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.			416.22
Temperature range, max.			668.24
η	0.0011416	Pa×s	416.22	Calculated Property
η	0.0007508	Pa×s	444.22	Calculated Property
η	0.0005189	Pa×s	472.23	Calculated Property
η	0.0003738	Pa×s	500.23	Calculated Property
η	0.0002788	Pa×s	528.23	Calculated Property
η	0.0002142	Pa×s	556.23	Calculated Property
η	0.0001687	Pa×s	584.24	Calculated Property
η	0.0001359	Pa×s	612.24	Calculated Property
η	0.0001115	Pa×s	640.24	Calculated Property
η	0.0000930	Pa×s	668.24	Calculated Property

Similar Compounds

Find more compounds similar to Diamyl phthalate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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