Chemical Properties of Carbonic acid, dibutyl ester (CAS 542-52-9)

InChI

InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3

InChI Key

QLVWOKQMDLQXNN-UHFFFAOYSA-N

Formula

C9H18O3

SMILES

CCCCOC(=O)OCCCC

Molecular Weight¹

174.24

CAS

542-52-9

Other Names

• Carbonic acid, di-n-butyl ester
• Di-n-butyl carbonate
• dibutyl carbonate
• n-C4H9OC(O)OC4H9-n
• n-butyl carbonate

• 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).
• 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• 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	0.5288		ChemSep v8.3 pure component data Compiled value
ΔfG°	-415.52	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-705.45	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfusH°	24.62	kJ/mol	Joback Calculated Property
ΔvapH°	62.90 ± 0.40	kJ/mol	NIST
IE	10.12	eV	Relay (1.0) Calculated Property
log10WS	-2.82		Relay (1.0) Calculated Property
logPoct/wat	2.740		Crippen Calculated Property
McVol	150.980	ml/mol	McGowan Calculated Property
Pc	2253.35	kPa	ChemSep v8.3 pure component data Compiled value
Tboil	[480.60; 481.00]	K
Tboil	480.60	K	ChemSep v8.3 pure component data Compiled value
Tboil	480.60 ± 0.60	K	NIST
Tboil	481.00 ± 0.40	K	NIST
Tc	669.10	K	ChemSep v8.3 pure component data Compiled value
Tfus	198.47	K	Relay (1.0) Calculated Property
UQi	6.33		ChemSep v8.3 pure component data Compiled value
URi	7.43		ChemSep v8.3 pure component data Compiled value
Vc	0.580	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2350430		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[8.56e-03; 0.24]	kPa	[287.10; 329.10]
Pvap	8.56e-03	kPa	287.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.01	kPa	290.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.02	kPa	292.90	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.02	kPa	296.80	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.03	kPa	299.80	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.03	kPa	300.60	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.03	kPa	302.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.03	kPa	303.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.04	kPa	305.00	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.04	kPa	306.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.05	kPa	307.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.06	kPa	308.60	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.06	kPa	311.00	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.08	kPa	313.20	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.09	kPa	315.20	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.11	kPa	317.60	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.14	kPa	320.70	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.15	kPa	323.30	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.18	kPa	324.90	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.20	kPa	326.20	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
Pvap	0.24	kPa	329.10	Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
ρl	925.17	kg/m3	298.15	Isobaric Vapor Liquid Equilibrium for Two Binary Systems (Methanol + Dibutyl Carbonate) and (n-Butanol + Dibutyl Carbonate) at p = 40.0, 70.0, and 100.0 kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.04; 572.03]	J/mol×K	[255.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.11594e+02
Coefficient B			-5.00000e+02
Coefficient C			6.46551e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			255.00
Temperature range, max.			1500.00
Cp,gas	202.04	J/mol×K	255.00	Calculated Property
Cp,gas	291.84	J/mol×K	393.33	Calculated Property
Cp,gas	362.50	J/mol×K	531.67	Calculated Property
Cp,gas	416.27	J/mol×K	670.00	Calculated Property
Cp,gas	457.77	J/mol×K	808.33	Calculated Property
Cp,gas	490.52	J/mol×K	946.67	Calculated Property
Cp,gas	516.92	J/mol×K	1085.00	Calculated Property
Cp,gas	538.60	J/mol×K	1223.33	Calculated Property
Cp,gas	556.70	J/mol×K	1361.67	Calculated Property
Cp,gas	572.03	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040992; 0.0002116]	Pa×s	[255.75; 468.37]	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			-1.20256e+01
Coefficient B			1.66969e+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.			255.75
Temperature range, max.			468.37
η	0.0040992	Pa×s	255.75	Calculated Property
η	0.0023601	Pa×s	279.37	Calculated Property
η	0.0014810	Pa×s	303.00	Calculated Property
η	0.0009942	Pa×s	326.62	Calculated Property
η	0.0007042	Pa×s	350.25	Calculated Property
η	0.0005211	Pa×s	373.87	Calculated Property
η	0.0003996	Pa×s	397.50	Calculated Property
η	0.0003157	Pa×s	421.12	Calculated Property
η	0.0002558	Pa×s	444.75	Calculated Property
η	0.0002116	Pa×s	468.37	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[52.65; 0.00]	kJ/mol	[336.42; 669.10]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			6.86616e+01
Coefficient B			3.80000e-01
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Critical temperature, Tc (K)			6.69100e+02
Temperature range, min.			336.42
Temperature range, max.			669.10
ΔvapH	52.65	kJ/mol	336.42	Calculated Property
ΔvapH	50.35	kJ/mol	373.38	Calculated Property
ΔvapH	47.85	kJ/mol	410.35	Calculated Property
ΔvapH	45.13	kJ/mol	447.31	Calculated Property
ΔvapH	42.11	kJ/mol	484.28	Calculated Property
ΔvapH	38.69	kJ/mol	521.24	Calculated Property
ΔvapH	34.68	kJ/mol	558.21	Calculated Property
ΔvapH	29.73	kJ/mol	595.17	Calculated Property
ΔvapH	22.84	kJ/mol	632.14	Calculated Property
ΔvapH	0.00	kJ/mol	669.10	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[4.94; 722.93]	kPa	[383.00; 577.00]	ChemSep v8.3 pure component data Compiled value
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51211e+01
Coefficient B			-4.49248e+03
Coefficient C			-5.08100e+01
Temperature range, min.			383.00
Temperature range, max.			577.00
Pvap	4.94	kPa	383.00	Calculated Property
Pvap	11.26	kPa	404.56	Calculated Property
Pvap	23.35	kPa	426.11	Calculated Property
Pvap	44.74	kPa	447.67	Calculated Property
Pvap	80.17	kPa	469.22	Calculated Property
Pvap	135.66	kPa	490.78	Calculated Property
Pvap	218.56	kPa	512.33	Calculated Property
Pvap	337.44	kPa	533.89	Calculated Property
Pvap	502.01	kPa	555.44	Calculated Property
Pvap	722.93	kPa	577.00	Calculated Property

Similar Compounds

Find more compounds similar to Carbonic acid, dibutyl ester.

Mixtures

• Carbonic acid, dibutyl ester + Methyl Alcohol
• Carbonic acid, dibutyl ester + 1-Butanol

Sources

• Cheméo Relay (1.0)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Crippen Method
• Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
• Isobaric Vapor Liquid Equilibrium for Two Binary Systems (Methanol + Dibutyl Carbonate) and (n-Butanol + Dibutyl Carbonate) at p = 40.0, 70.0, and 100.0 kPa
• Joback Method
• McGowan Method
• NIST Webbook

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