Chemical Properties of Formic acid, pentyl ester (CAS 638-49-3)

InChI

InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3

InChI Key

DIQMPQMYFZXDAX-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCCCCOC=O

Molecular Weight¹

116.16

CAS

638-49-3

Other Names

• 1-pentyl formate
• 3-PENTANOL FORMATE
• UN 1109
• amyl formate
• formic acid, amyl ester
• methanoic acid, pentyl ester
• n-Amyl formate
• n-Pentyl methanoate
• n-pentyl formate
• pentyl formate
• pentyl methanoate

• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5380		KDB
ΔfH°gas	-434.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.35	kJ/mol	Joback Calculated Property
ΔvapH°	43.60	kJ/mol	Relay (1.0) Calculated Property
IE	10.34	eV	Relay (1.0) Calculated Property
log10WS	-1.76		Relay (1.0) Calculated Property
logPoct/wat	1.350		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	1		KDB
Pc	[3457.00; 3460.00]	kPa
Pc	3460.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Pc	3460.00	kPa	KDB
Pc	3457.00 ± 303.98	kPa	NIST
ρc	282.26 ± 4.65	kg/m3	NIST
Inp	[765.00; 827.00]
Inp	784.00		NIST
Inp	797.00		NIST
Inp	787.00		NIST
Inp	810.00		NIST
Inp	Outlier 765.00		NIST
Inp	812.00		NIST
Inp	787.00		NIST
Inp	781.00		NIST
Inp	810.00		NIST
Inp	827.00		NIST
Inp	826.00		NIST
Inp	825.00		NIST
Inp	810.00		NIST
Inp	797.00		NIST
Inp	795.00		NIST
Inp	827.00		NIST
Inp	810.00		NIST
Inp	810.00		NIST
Inp	810.00		NIST
Inp	810.00		NIST
Inp	772.00		NIST
Inp	772.00		NIST
Inp	810.00		NIST
Inp	827.00		NIST
Inp	784.00		NIST
Inp	812.00		NIST
Inp	825.00		NIST
Ip	[1187.00; 1187.00]
Ip	1187.00		NIST
Ip	1187.00		NIST
Tboil	[380.00; 405.50]	K
Tboil	405.12	K	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Tboil	403.60	K	KDB
Tboil	Outlier 380.00 ± 2.00	K	NIST
Tboil	405.50 ± 1.00	K	NIST
Tboil	405.00 ± 1.50	K	NIST
Tboil	393.15 ± 1.00	K	NIST
Tboil	405.25 ± 1.00	K	NIST
Tboil	395.70 ± 1.00	K	NIST
Tboil	403.60 ± 1.50	K	NIST
Tc	[575.80; 576.00]	K
Tc	576.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	576.00	K	KDB
Tc	575.80 ± 4.00	K	NIST
Tfus	[199.60; 199.65]	K
Tfus	199.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	199.60	K	KDB
Vc	0.412	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Zc	0.2980000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value

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
Pvap	[0.23; 101.30]	kPa	[274.20; 405.12]
Pvap	0.23	kPa	274.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.23	kPa	274.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.25	kPa	275.70	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.30	kPa	278.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.30	kPa	278.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.37	kPa	281.00	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.37	kPa	281.00	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.43	kPa	283.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.61	kPa	288.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.85	kPa	293.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	1.16	kPa	298.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	1.57	kPa	303.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	1.78	kPa	305.60	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	2.05	kPa	308.00	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	2.37	kPa	310.70	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	2.76	kPa	313.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	33.67	kPa	370.04	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	39.15	kPa	374.41	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	44.06	kPa	377.87	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	49.42	kPa	381.35	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	55.79	kPa	385.08	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	60.00	kPa	387.40	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	60.00	kPa	387.46	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	60.50	kPa	387.67	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	68.46	kPa	391.65	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	73.50	kPa	394.01	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	80.16	kPa	396.89	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	86.56	kPa	399.55	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	93.45	kPa	402.19	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
Pvap	101.30	kPa	405.12	Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
ρl	902.00	kg/m3	273.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.59; 320.85]	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			2.43400e+00
Coefficient B			6.22120e-01
Coefficient C			-4.15400e-04
Coefficient D			1.11700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.59	J/mol×K	273.00	Calculated Property
Cp,gas	175.48	J/mol×K	353.78	Calculated Property
Cp,gas	203.50	J/mol×K	434.56	Calculated Property
Cp,gas	228.00	J/mol×K	515.33	Calculated Property
Cp,gas	249.34	J/mol×K	596.11	Calculated Property
Cp,gas	267.85	J/mol×K	676.89	Calculated Property
Cp,gas	283.91	J/mol×K	757.67	Calculated Property
Cp,gas	297.86	J/mol×K	838.44	Calculated Property
Cp,gas	310.06	J/mol×K	919.22	Calculated Property
Cp,gas	320.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028357; 0.0003647]	Pa×s	[199.62; 403.15]	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			-9.92803e+00
Coefficient B			8.10990e+02
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.			199.62
Temperature range, max.			403.15
η	0.0028357	Pa×s	199.62	Calculated Property
η	0.0018755	Pa×s	222.24	Calculated Property
η	0.0013389	Pa×s	244.85	Calculated Property
η	0.0010119	Pa×s	267.47	Calculated Property
η	0.0007989	Pa×s	290.08	Calculated Property
η	0.0006526	Pa×s	312.70	Calculated Property
η	0.0005479	Pa×s	335.31	Calculated Property
η	0.0004703	Pa×s	357.92	Calculated Property
η	0.0004110	Pa×s	380.54	Calculated Property
η	0.0003647	Pa×s	403.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[306.28; 419.26]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.65215e+01
Coefficient B			-4.09248e+03
Coefficient C			-5.41850e+01
Temperature range, min.			306.28
Temperature range, max.			419.26
Pvap	1.33	kPa	306.28	Calculated Property
Pvap	2.88	kPa	318.83	Calculated Property
Pvap	5.80	kPa	331.39	Calculated Property
Pvap	11.00	kPa	343.94	Calculated Property
Pvap	19.77	kPa	356.49	Calculated Property
Pvap	33.91	kPa	369.05	Calculated Property
Pvap	55.82	kPa	381.60	Calculated Property
Pvap	88.56	kPa	394.15	Calculated Property
Pvap	135.95	kPa	406.71	Calculated Property
Pvap	202.66	kPa	419.26	Calculated Property
Pvap	[2.66e-05; 2993.98]	kPa	[199.65; 576.00]	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			9.89999e+01
Coefficient B			-9.05957e+03
Coefficient C			-1.21588e+01
Coefficient D			6.07490e-06
Coefficient E			0.00000e+00
Temperature range, min.			199.65
Temperature range, max.			576.00
Pvap	2.66e-05	kPa	199.65	Calculated Property
Pvap	7.62e-03	kPa	241.47	Calculated Property
Pvap	0.32	kPa	283.28	Calculated Property
Pvap	4.25	kPa	325.10	Calculated Property
Pvap	27.86	kPa	366.92	Calculated Property
Pvap	114.23	kPa	408.73	Calculated Property
Pvap	340.13	kPa	450.55	Calculated Property
Pvap	810.34	kPa	492.37	Calculated Property
Pvap	1648.27	kPa	534.18	Calculated Property
Pvap	2993.98	kPa	576.00	Calculated Property

Similar Compounds

Find more compounds similar to Formic acid, pentyl ester.

Mixtures

• Formic acid, pentyl ester + Ethane, 1,2-dichloro-
• Formic acid, pentyl ester + Propane, 1,3-dichloro-
• Formic acid, pentyl ester + Butane, 1,4-dichloro-
• Formic acid, pentyl ester + Pentane, 1,5-dichloro-
• Formic acid, pentyl ester + Hexane, 1,6-dichloro-
• Carbon dioxide + Formic acid, pentyl ester
• Formic acid, pentyl ester + Octane

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).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of aliphatic esters
• Thermodynamic study of (alkyl esters + a,x-alkyl dihalides) V. Hex and Vex for 25 binary mixtures {xCu-1H2u-1CO2CH3 + (1-x)a,x-ClCH2(CH2)v-2CH2Cl}, where u = 1 to 5, a = 1 and v = x = 2 to 6
• Assessment, measurement and correlation of (vapour + liquid) equilibrium of (carbon dioxide + butyl, isobutyl, and amyl formate) systems
• Vapor Liquid Equilibria Measurements for the Five Linear C6 Esters with n-Octane
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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