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_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
ΔfH°gas	-670.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.97	kJ/mol	Joback Calculated Property
ΔvapH°	76.87	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	1420.78	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	733.08	K	Relay (1.0) Calculated Property
Tfus	[250.65; 251.70]	K
Tfus	250.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	251.70 ± 1.00	K	NIST
Vc	0.900	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[340.03; 801.30]	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			1.46620e+01
Coefficient B			1.37404e+00
Coefficient C			-6.97600e-04
Coefficient D			1.10200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	340.03	J/mol×K	273.00	Calculated Property
Cp,gas	418.34	J/mol×K	353.78	Calculated Property
Cp,gas	489.07	J/mol×K	434.56	Calculated Property
Cp,gas	552.57	J/mol×K	515.33	Calculated Property
Cp,gas	609.19	J/mol×K	596.11	Calculated Property
Cp,gas	659.29	J/mol×K	676.89	Calculated Property
Cp,gas	703.19	J/mol×K	757.67	Calculated Property
Cp,gas	741.27	J/mol×K	838.44	Calculated Property
Cp,gas	773.85	J/mol×K	919.22	Calculated Property
Cp,gas	801.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0166943; 0.0001909]	Pa×s	[251.18; 536.20]	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			-1.25034e+01
Coefficient B			2.11256e+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.			251.18
Temperature range, max.			536.20
η	0.0166943	Pa×s	251.18	Calculated Property
η	0.0065100	Pa×s	282.84	Calculated Property
η	0.0030687	Pa×s	314.51	Calculated Property
η	0.0016600	Pa×s	346.18	Calculated Property
η	0.0009953	Pa×s	377.85	Calculated Property
η	0.0006459	Pa×s	409.52	Calculated Property
η	0.0004460	Pa×s	441.19	Calculated Property
η	0.0003237	Pa×s	472.86	Calculated Property
η	0.0002445	Pa×s	504.53	Calculated Property
η	0.0001909	Pa×s	536.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[427.52; 596.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• 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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.