Chemical Properties of OCTYL FORMATE (CAS 112-32-3)

InChI

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3

InChI Key

AVBRYQRTMPHARE-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCCCCOC=O

Molecular Weight¹

158.24

CAS

112-32-3

Other Names

• FORMIC ACID,OCTYL ESTER
• Formic acid, octyl ester
• Octyl alcohol, formate
• Octyl formiate
• n-Octyl formate
• n-Octyl methanoate
• octyl methanoate

• 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).
• I_np : Non-polar retention indices.
• I_p : 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	0.6016		Relay (1.0) Calculated Property
ΔfG°	-233.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-494.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.12	kJ/mol	Joback Calculated Property
ΔvapH°	58.58	kJ/mol	Relay (1.0) Calculated Property
IE	10.06	eV	Relay (1.0) Calculated Property
log10WS	-3.45		Relay (1.0) Calculated Property
logPoct/wat	2.520		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2345.09	kPa	Joback Calculated Property
Inp	[1104.00; 1128.00]
Inp	1112.00		NIST
Inp	1128.00		NIST
Inp	1104.00		NIST
Inp	1110.00		NIST
Inp	1109.00		NIST
Inp	1117.00		NIST
Inp	1117.00		NIST
Inp	1128.00		NIST
Ip	[1560.00; 1560.00]
Ip	1560.00		NIST
Ip	1560.00		NIST
Tboil	[471.00; 471.95]	K
Tboil	471.95	K	KDB
Tboil	471.00 ± 3.00	K	NIST
Tboil	471.95 ± 0.30	K	NIST
Tboil	471.30 ± 1.50	K	NIST
Tc	647.07	K	Relay (1.0) Calculated Property
Tfus	[234.05; 234.10]	K
Tfus	234.05	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	234.05	K	KDB
Tfus	234.10 ± 0.50	K	NIST
Vc	0.564	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.01; 0.66]	kPa	[283.30; 338.30]
Pvap	0.01	kPa	283.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.02	kPa	285.70	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.02	kPa	288.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.02	kPa	290.80	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.03	kPa	293.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.04	kPa	298.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.06	kPa	303.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.06	kPa	303.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.09	kPa	308.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.14	kPa	313.50	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.19	kPa	318.50	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.27	kPa	323.50	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.37	kPa	328.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.43	kPa	331.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.49	kPa	333.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.55	kPa	335.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.66	kPa	338.30	Vapour pressures and enthalpies of vaporization of aliphatic esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.23; 475.63]	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			-2.93000e-01
Coefficient B			9.07120e-01
Coefficient C			-5.78600e-04
Coefficient D			1.47400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.23	J/mol×K	273.00	Calculated Property
Cp,gas	254.74	J/mol×K	353.78	Calculated Property
Cp,gas	296.73	J/mol×K	434.56	Calculated Property
Cp,gas	333.69	J/mol×K	515.33	Calculated Property
Cp,gas	366.07	J/mol×K	596.11	Calculated Property
Cp,gas	394.34	J/mol×K	676.89	Calculated Property
Cp,gas	418.96	J/mol×K	757.67	Calculated Property
Cp,gas	440.41	J/mol×K	838.44	Calculated Property
Cp,gas	459.14	J/mol×K	919.22	Calculated Property
Cp,gas	475.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0039098; 0.0004350]	Pa×s	[234.07; 441.67]	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			-1.02159e+01
Coefficient B			1.09347e+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.			234.07
Temperature range, max.			441.67
η	0.0039098	Pa×s	234.07	Calculated Property
η	0.0025713	Pa×s	257.13	Calculated Property
η	0.0018118	Pa×s	280.20	Calculated Property
η	0.0013465	Pa×s	303.27	Calculated Property
η	0.0010435	Pa×s	326.34	Calculated Property
η	0.0008364	Pa×s	349.40	Calculated Property
η	0.0006891	Pa×s	372.47	Calculated Property
η	0.0005806	Pa×s	395.54	Calculated Property
η	0.0004986	Pa×s	418.61	Calculated Property
η	0.0004350	Pa×s	441.67	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[358.72; 497.69]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56616e+01
Coefficient B			-4.40178e+03
Coefficient C			-7.24080e+01
Temperature range, min.			358.72
Temperature range, max.			497.69
Pvap	1.33	kPa	358.72	Calculated Property
Pvap	2.93	kPa	374.16	Calculated Property
Pvap	5.96	kPa	389.60	Calculated Property
Pvap	11.34	kPa	405.04	Calculated Property
Pvap	20.40	kPa	420.48	Calculated Property
Pvap	34.91	kPa	435.93	Calculated Property
Pvap	57.18	kPa	451.37	Calculated Property
Pvap	90.10	kPa	466.81	Calculated Property
Pvap	137.20	kPa	482.25	Calculated Property
Pvap	202.63	kPa	497.69	Calculated Property
Pvap	[2.41e-04; 2278.10]	kPa	[234.05; 645.00]	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			7.89702e+01
Coefficient B			-8.58676e+03
Coefficient C			-9.33680e+00
Coefficient D			5.95103e-06
Coefficient E			0.00000e+00
Temperature range, min.			234.05
Temperature range, max.			645.00
Pvap	2.41e-04	kPa	234.05	Calculated Property
Pvap	0.02	kPa	279.71	Calculated Property
Pvap	0.45	kPa	325.37	Calculated Property
Pvap	4.09	kPa	371.03	Calculated Property
Pvap	21.62	kPa	416.69	Calculated Property
Pvap	79.59	kPa	462.36	Calculated Property
Pvap	228.26	kPa	508.02	Calculated Property
Pvap	549.66	kPa	553.68	Calculated Property
Pvap	1169.42	kPa	599.34	Calculated Property
Pvap	2278.10	kPa	645.00	Calculated Property

Similar Compounds

Find more compounds similar to OCTYL FORMATE.

Sources

• KDB Vapor Pressure Data
• 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
• Vapour pressures and enthalpies of vaporization of aliphatic esters
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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