Chemical Properties of Formic acid, propyl ester (CAS 110-74-7)

InChI

InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

InChI Key

KFNNIILCVOLYIR-UHFFFAOYSA-N

Formula

C4H8O2

SMILES

CCCOC=O

Molecular Weight¹

88.11

CAS

110-74-7

Other Names

• Formiate de propyle
• HCOOCH2CH2CH3
• PROPYL ESTER FORMIC ACID
• Propyl ester of formic acid
• Propylester kyseliny mravenci
• UN 1281
• methanoic acid, propyl ester
• n-propyl formate
• propyl formate
• propyl methanoate

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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	0.3140		KDB
PAff	804.90	kJ/mol	NIST
BasG	773.90	kJ/mol	NIST
ΔcH°solid	-2217.00 ± 42.00	kJ/mol	NIST
μ	1.90	debye	KDB
ΔfH°gas	-394.73	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-500.00 ± 42.00	kJ/mol	NIST
ΔfusH°	9.59	kJ/mol	Joback Calculated Property
ΔvapH°	[32.50; 37.61]	kJ/mol
ΔvapH°	37.61	kJ/mol	NIST
ΔvapH°	37.50 ± 0.10	kJ/mol	NIST
ΔvapH°	32.50 ± 0.04	kJ/mol	NIST
IE	[10.30; 10.62]	eV
IE	10.54 ± 0.05	eV	NIST
IE	Outlier 10.30 ± 0.20	eV	NIST
IE	10.50 ± 0.05	eV	NIST
IE	10.50	eV	NIST
IE	10.62	eV	NIST
IE	10.54 ± 0.01	eV	NIST
log10WS	[-0.49; -0.49]
log10WS	-0.49		Aq. Solubility Prediction
log10WS	-0.49		Estimated Solubility
logPoct/wat	0.569		Crippen Calculated Property
McVol	74.660	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
Pc	[4060.00; 4330.00]	kPa
Pc	4060.00	kPa	KDB
Pc	4061.00 ± 60.79	kPa	NIST
Pc	4061.00 ± 40.00	kPa	NIST
Pc	4330.00 ± 303.98	kPa	NIST
ρc	[304.84; 309.51]	kg/m3
ρc	309.34 ± 5.29	kg/m3	NIST
ρc	309.51 ± 4.41	kg/m3	NIST
ρc	304.84 ± 5.29	kg/m3	NIST
Inp	[559.00; 606.00]
Inp	564.00		NIST
Inp	572.00		NIST
Inp	576.00		NIST
Inp	570.00		NIST
Inp	602.00		NIST
Inp	559.00		NIST
Inp	592.00		NIST
Inp	574.00		NIST
Inp	570.00		NIST
Inp	602.00		NIST
Inp	604.00		NIST
Inp	605.00		NIST
Inp	604.00		NIST
Inp	602.00		NIST
Inp	602.00		NIST
Inp	606.00		NIST
Inp	602.00		NIST
Inp	606.00		NIST
Inp	606.00		NIST
Inp	603.00		NIST
Inp	603.00		NIST
Inp	564.00		NIST
Inp	559.00		NIST
Inp	602.00		NIST
I	[892.00; 916.00]
I	892.00		NIST
I	907.00		NIST
I	916.00		NIST
I	907.00		NIST
I	892.00		NIST
Tboil	[353.92; 354.50]	K
Tboil	353.92	K	Solutions of alkyl methanoates and alkanes: Simultaneous modeling of phase equilibria and mixing properties. Estimation of behavior by UNIFAC with recalculation of parameters
Tboil	353.92	K	Isobaric Vapor-Liquid Equilibrium Data and Excess Properties of Binary Systems Comprised of Alkyl Methanoates + Hexane
Tboil	354.00	K	KDB
Tboil	Outlier 354.50	K	NIST
Tboil	354.00	K	NIST
Tboil	354.05 ± 0.20	K	NIST
Tboil	354.00 ± 0.10	K	NIST
Tboil	354.15 ± 2.00	K	NIST
Tboil	354.00 ± 0.50	K	NIST
Tboil	354.00 ± 0.50	K	NIST
Tboil	354.10 ± 0.40	K	NIST
Tboil	353.95 ± 1.00	K	NIST
Tboil	354.10 ± 1.00	K	NIST
Tboil	354.40 ± 0.30	K	NIST
Tboil	354.05 ± 0.50	K	NIST
Tboil	354.00 ± 1.00	K	NIST
Tboil	354.05 ± 0.50	K	NIST
Tboil	354.40 ± 0.70	K	NIST
Tboil	354.00 ± 2.00	K	NIST
Tboil	354.15 ± 2.00	K	NIST
Tc	[533.70; 538.00]	K
Tc	538.00	K	KDB
Tc	538.00	K	NIST
Tc	538.00 ± 1.00	K	NIST
Tc	538.00 ± 1.00	K	NIST
Tc	533.70 ± 4.00	K	NIST
Tc	534.00 ± 4.00	K	NIST
Tfus	[180.20; 180.30]	K
Tfus	180.20	K	KDB
Tfus	180.20	K	Aq. Solubility Prediction
Tfus	180.30 ± 0.40	K	NIST
Vc	0.285	m3/kmol	KDB
Zc	0.2586740		KDB

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
Cp,gas	[132.08; 169.38]	J/mol×K	[362.00; 535.90]
Cp,gas	132.08	J/mol×K	362.00	Joback Calculated Property
Cp,gas	138.73	J/mol×K	390.98	Joback Calculated Property
Cp,gas	145.20	J/mol×K	419.97	Joback Calculated Property
Cp,gas	151.51	J/mol×K	448.95	Joback Calculated Property
Cp,gas	157.65	J/mol×K	477.93	Joback Calculated Property
Cp,gas	163.60	J/mol×K	506.91	Joback Calculated Property
Cp,gas	169.38	J/mol×K	535.90	Joback Calculated Property
Cp,liquid	[171.42; 172.10]	J/mol×K	[298.15; 298.15]
Cp,liquid	172.10	J/mol×K	298.15	NIST
Cp,liquid	171.42	J/mol×K	298.15	NIST
Cp,liquid	172.07	J/mol×K	298.15	NIST
η	[0.0004310; 0.0004770]	Pa×s	[303.15; 313.15]
η	0.0004770	Pa×s	303.15	Density and Viscosity of Propyl Formate + Aromatic Hydrocarbons at T = (303.15, 308.15, and 313.15) K
η	0.0004560	Pa×s	308.15	Density and Viscosity of Propyl Formate + Aromatic Hydrocarbons at T = (303.15, 308.15, and 313.15) K
η	0.0004310	Pa×s	313.15	Density and Viscosity of Propyl Formate + Aromatic Hydrocarbons at T = (303.15, 308.15, and 313.15) K
ΔvapH	[32.70; 36.80]	kJ/mol	[292.50; 436.00]
ΔvapH	36.80	kJ/mol	292.50	NIST
ΔvapH	36.50 ± 0.10	kJ/mol	313.00	NIST
ΔvapH	35.80 ± 0.10	kJ/mol	326.00	NIST
ΔvapH	35.60	kJ/mol	327.00	NIST
ΔvapH	35.30	kJ/mol	327.50	NIST
ΔvapH	35.40 ± 0.10	kJ/mol	331.00	NIST
ΔvapH	34.40 ± 0.10	kJ/mol	344.00	NIST
ΔvapH	33.80 ± 0.10	kJ/mol	351.00	NIST
ΔvapH	33.61	kJ/mol	354.00	NIST
ΔvapH	33.50 ± 0.10	kJ/mol	355.00	NIST
ΔvapH	32.90 ± 0.10	kJ/mol	363.00	NIST
ΔvapH	32.70	kJ/mol	436.00	NIST
Pvap	101.32	kPa	353.92	Isobaric Vapor-Liquid Equilibrium Data and Excess Properties of Binary Systems Comprised of Alkyl Methanoates + Hexane
n0	[1.37180; 1.37260]		[303.15; 303.15]
n0	1.37180		303.15	Correlation and Prediction of Excess Quantities and Vapor-Liquid Equilibria of Alkyl Esters + tert-Butyl Alcohol: Experimental Data for Propyl Esters + tert-Butyl Alcohol
n0	1.37260		303.15	Excess Volumes of Binary Solutions of Methyl Formate, Ethyl Formate, Propyl Formate, and Benzyl Acetate with Bromo-, Chloro-, and Nitrobenzenes at (303.15, 308.15, and 313.15) K
ρl	[899.81; 911.00]	kg/m3	[289.00; 298.15]
ρl	911.00	kg/m3	289.00	KDB
ρl	907.97	kg/m3	291.15	Experimentation and thermodynamic representations of binaries containing compounds of low boiling points: Pentane and alkylmethanoates
ρl	899.86	kg/m3	298.15	Experimentation and thermodynamic representations of binaries containing compounds of low boiling points: Pentane and alkylmethanoates
ρl	899.81	kg/m3	298.15	Thermodynamic study of (alkyl esters + a,x-alkyl dihalides) VII. HE m and VE m for 20 binary mixtures {xCu 1H2u 1CO2C3H7 + (1 x)a,x-ClCH2(CH2)v 2CH2Cl}, where u = 1 to 4, a = 1 and v = x = 2 to 6. An analysis of behavior using the COSMO-RS methodology

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[263.26; 376.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41082e+01
Coefficient B			-2.75112e+03
Coefficient C			-6.42010e+01
Temperature range, min.			263.26
Temperature range, max.			376.94
Pvap	1.33	kPa	263.26	Calculated Property
Pvap	3.04	kPa	275.89	Calculated Property
Pvap	6.32	kPa	288.52	Calculated Property
Pvap	12.16	kPa	301.15	Calculated Property
Pvap	21.88	kPa	313.78	Calculated Property
Pvap	37.20	kPa	326.42	Calculated Property
Pvap	60.25	kPa	339.05	Calculated Property
Pvap	93.54	kPa	351.68	Calculated Property
Pvap	139.93	kPa	364.31	Calculated Property
Pvap	202.63	kPa	376.94	Calculated Property
Pvap	[4.09e-04; 4001.42]	kPa	[180.25; 538.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.34798e+01
Coefficient B			-6.18307e+03
Coefficient C			-7.14597e+00
Coefficient D			4.28442e-06
Temperature range, min.			180.25
Temperature range, max.			538.00
Pvap	4.09e-04	kPa	180.25	Calculated Property
Pvap	0.05	kPa	220.00	Calculated Property
Pvap	1.27	kPa	259.75	Calculated Property
Pvap	11.85	kPa	299.50	Calculated Property
Pvap	60.92	kPa	339.25	Calculated Property
Pvap	210.96	kPa	379.00	Calculated Property
Pvap	557.47	kPa	418.75	Calculated Property
Pvap	1217.89	kPa	458.50	Calculated Property
Pvap	2320.52	kPa	498.25	Calculated Property
Pvap	4001.42	kPa	538.00	Calculated Property

Similar Compounds

Find more compounds similar to Formic acid, propyl ester.

Mixtures

• Formic acid, propyl ester + Ethane, 1,2-dichloro-
• Formic acid, propyl ester + Propane, 1,3-dichloro-
• Formic acid, propyl ester + Butane, 1,4-dichloro-
• Formic acid, propyl ester + Pentane, 1,5-dichloro-
• Formic acid, propyl ester + Hexane, 1,6-dichloro-
• Formic acid, propyl ester + Pentane
• Formic acid, propyl ester + Heptane
• Formic acid, propyl ester + Octane
• Formic acid, propyl ester + Nonane
• Formic acid, propyl ester + Decane
• Formic acid, propyl ester + Benzene, chloro-
• Formic acid, propyl ester + Benzene, bromo-
• Formic acid, propyl ester + Benzene, nitro-
• Formic acid, propyl ester + 2-Propanol, 2-methyl-
• Formic acid, propyl ester + n-Hexane
• Formic acid, propyl ester + Benzene
• Formic acid, propyl ester + Benzene, (1-methylethyl)-
• Formic acid, propyl ester + Benzene, (2-methylpropyl)-
• Formic acid, propyl ester + Benzene, n-butyl-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Excess properties and isobaric vapor liquid equilibria for four binary systems of alkyl (methyl to butyl) methanoates with decane
• Experimentation and thermodynamic representations of binaries containing compounds of low boiling points: Pentane and alkylmethanoates
• Solutions of alkyl methanoates and alkanes: Simultaneous modeling of phase equilibria and mixing properties. Estimation of behavior by UNIFAC with recalculation of parameters
• 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
• Thermodynamic study of (alkyl esters + a,x-alkyl dihalides) VII. HE m and VE m for 20 binary mixtures {xCu 1H2u 1CO2C3H7 + (1 x)a,x-ClCH2(CH2)v 2CH2Cl}, where u = 1 to 4, a = 1 and v = x = 2 to 6. An analysis of behavior using the COSMO-RS methodology
• Correlation and Prediction of Excess Quantities and Vapor-Liquid Equilibria of Alkyl Esters + tert-Butyl Alcohol: Experimental Data for Propyl Esters + tert-Butyl Alcohol
• Isobaric Vapor-Liquid Equilibrium Data and Excess Properties of Binary Systems Comprised of Alkyl Methanoates + Hexane
• Excess Volumes of Binary Solutions of Methyl Formate, Ethyl Formate, Propyl Formate, and Benzyl Acetate with Bromo-, Chloro-, and Nitrobenzenes at (303.15, 308.15, and 313.15) K
• Density and Viscosity of Propyl Formate + Aromatic Hydrocarbons at T = (303.15, 308.15, and 313.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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