Chemical Properties of Heptanoic acid, octyl ester (CAS 5132-75-2)

InChI

InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3

InChI Key

XAZROQGRFWCMBU-UHFFFAOYSA-N

Formula

C15H30O2

SMILES

CCCCCCCCOC(=O)CCCCCC

Molecular Weight¹

242.40

CAS

5132-75-2

Other Names

• octyl heptanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• P_vap : Vapor 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
ω	0.8001		Relay (1.0) Calculated Property
ΔfG°	-158.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-670.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.39	kJ/mol	Joback Calculated Property
ΔvapH°	74.98	kJ/mol	Relay (1.0) Calculated Property
IE	9.51	eV	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	4.861		Crippen Calculated Property
McVol	229.650	ml/mol	McGowan Calculated Property
Pc	1465.73	kPa	Joback Calculated Property
Tboil	[563.60; 563.90]	K
Tboil	563.90 ± 1.00	K	NIST
Tboil	563.60 ± 5.00	K	NIST
Tc	728.62	K	Relay (1.0) Calculated Property
Tfus	251.70 ± 1.00	K	NIST
Vc	0.897	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[620.74; 714.65]	J/mol×K	[618.89; 786.41]
Cp,gas	620.74	J/mol×K	618.89	Joback Calculated Property
Cp,gas	638.14	J/mol×K	646.81	Joback Calculated Property
Cp,gas	654.83	J/mol×K	674.73	Joback Calculated Property
Cp,gas	670.81	J/mol×K	702.65	Joback Calculated Property
Cp,gas	686.10	J/mol×K	730.57	Joback Calculated Property
Cp,gas	700.70	J/mol×K	758.49	Joback Calculated Property
Cp,gas	714.65	J/mol×K	786.41	Joback Calculated Property
η	[0.0001371; 0.0025922]	Pa×s	[330.97; 618.89]
η	0.0025922	Pa×s	330.97	Joback Calculated Property
η	0.0011647	Pa×s	378.96	Joback Calculated Property
η	0.0006264	Pa×s	426.94	Joback Calculated Property
η	0.0003819	Pa×s	474.93	Joback Calculated Property
η	0.0002549	Pa×s	522.92	Joback Calculated Property
η	0.0001822	Pa×s	570.90	Joback Calculated Property
η	0.0001371	Pa×s	618.89	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[427.52; 596.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50916e+01
Coefficient B			-4.88256e+03
Coefficient C			-9.77060e+01
Temperature range, min.			427.52
Temperature range, max.			596.94
Pvap	1.33	kPa	427.52	Calculated Property
Pvap	2.97	kPa	446.34	Calculated Property
Pvap	6.08	kPa	465.17	Calculated Property
Pvap	11.61	kPa	483.99	Calculated Property
Pvap	20.89	kPa	502.82	Calculated Property
Pvap	35.67	kPa	521.64	Calculated Property
Pvap	58.21	kPa	540.47	Calculated Property
Pvap	91.26	kPa	559.29	Calculated Property
Pvap	138.14	kPa	578.12	Calculated Property
Pvap	202.65	kPa	596.94	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, octyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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