Chemical Properties of Pentanenitrile (CAS 110-59-8)

InChI

InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

InChI Key

RFFFKMOABOFIDF-UHFFFAOYSA-N

Formula

C5H9N

SMILES

CCCCC#N

Molecular Weight¹

83.13

CAS

110-59-8

Other Names

• 1-Butyl cyanide
• 1-cyanobutane
• Butane, 1-cyano-
• CH3(CH2)3CN
• Pentanonitrile
• butyl cyanide
• n-Pentanenitrile
• n-Valeronitrile
• valeronitrile

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-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	0.4152		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
PAff	802.40	kJ/mol	NIST
BasG	771.70	kJ/mol	NIST
ΔcH°liquid	-3220.70 ± 1.30	kJ/mol	NIST
EA	0.01 ± 0.00	eV	NIST
ΔfG°	124.40	kJ/mol	Joback Calculated Property
ΔfH°gas	11.10	kJ/mol	NIST
ΔfH°liquid	-33.20	kJ/mol	NIST
ΔfusH°	10.21	kJ/mol	Joback Calculated Property
ΔvapH°	[43.60; 44.30]	kJ/mol
ΔvapH°	43.64	kJ/mol	NIST
ΔvapH°	43.60 ± 0.10	kJ/mol	NIST
ΔvapH°	44.27	kJ/mol	NIST
ΔvapH°	44.30	kJ/mol	NIST
ΔvapH°	44.30	kJ/mol	NIST
ΔvapH°	44.10 ± 0.20	kJ/mol	NIST
IE	11.62	eV	Relay (1.0) Calculated Property
log10WS	-1.45		Relay (1.0) Calculated Property
logPoct/wat	1.700		Crippen Calculated Property
McVol	82.690	ml/mol	McGowan Calculated Property
Pc	[3259.62; 3580.00]	kPa
Pc	3580.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Pc	3259.62	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3580.00	kPa	KDB
Pc	3580.00 ± 10.00	kPa	NIST
Inp	[692.90; 782.00]
Inp	742.19		NIST
Inp	743.33		NIST
Inp	744.50		NIST
Inp	745.75		NIST
Inp	747.03		NIST
Inp	748.48		NIST
Inp	749.97		NIST
Inp	751.52		NIST
Inp	753.12		NIST
Inp	754.80		NIST
Inp	737.27		NIST
Inp	737.44		NIST
Inp	737.79		NIST
Inp	738.24		NIST
Inp	738.84		NIST
Inp	739.50		NIST
Inp	740.32		NIST
Inp	741.21		NIST
Inp	778.42		NIST
Inp	Outlier 692.90		NIST
Inp	Outlier 693.60		NIST
Inp	745.00		NIST
Inp	755.00		NIST
Inp	736.00		NIST
Inp	738.00		NIST
Inp	738.00		NIST
Inp	736.00		NIST
Inp	721.00		NIST
Inp	772.90		NIST
Inp	777.00		NIST
Inp	743.00		NIST
Inp	741.00		NIST
Inp	742.00		NIST
Inp	743.00		NIST
Inp	744.00		NIST
Inp	747.00		NIST
Inp	741.00		NIST
Inp	Outlier 782.00		NIST
Inp	721.00		NIST
Inp	772.90		NIST
Inp	Outlier 782.00		NIST
Inp	743.00		NIST
Inp	747.00		NIST
Inp	721.00		NIST
Tboil	[391.70; 419.85]	K
Tboil	414.40	K	KDB
Tboil	413.20	K	NIST
Tboil	413.00 ± 1.00	K	NIST
Tboil	414.50	K	NIST
Tboil	414.40	K	NIST
Tboil	413.60 ± 0.50	K	NIST
Tboil	415.00 ± 2.00	K	NIST
Tboil	414.40 ± 1.00	K	NIST
Tboil	413.00 ± 5.00	K	NIST
Tboil	414.40 ± 0.07	K	NIST
Tboil	414.50 ± 0.70	K	NIST
Tboil	409.00 ± 5.00	K	NIST
Tboil	414.00 ± 2.00	K	NIST
Tboil	413.30 ± 1.00	K	NIST
Tboil	414.50 ± 0.30	K	NIST
Tboil	413.90 ± 0.30	K	NIST
Tboil	419.85 ± 0.20	K	NIST
Tboil	413.90 ± 0.30	K	NIST
Tboil	413.00 ± 4.00	K	NIST
Tboil	414.00 ± 2.00	K	NIST
Tboil	413.00 ± 2.00	K	NIST
Tboil	Outlier 391.70 ± 20.00	K	NIST
Tc	[603.00; 610.30]	K
Tc	610.30	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Tc	603.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	610.30	K	KDB
Tc	610.30 ± 0.20	K	NIST
Tfus	[176.37; 177.15]	K
Tfus	177.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	176.90	K	KDB
Tfus	176.92 ± 0.20	K	NIST
Tfus	176.95 ± 0.15	K	NIST
Tfus	Outlier 176.37 ± 0.05	K	NIST
Tfus	177.00 ± 2.00	K	NIST
Tfus	177.00 ± 2.00	K	NIST
Vc	0.331	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[36.09; 44.20]	kJ/mol	[365.50; 414.40]
ΔvapH	42.30	kJ/mol	365.50	NIST
ΔvapH	44.20	kJ/mol	378.00	NIST
ΔvapH	36.09	kJ/mol	414.40	NIST
Pvap	[5.00; 100.00]	kPa	[329.35; 412.96]
Pvap	5.00	kPa	329.35	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	9.90	kPa	344.89	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	10.00	kPa	345.13	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	20.00	kPa	362.77	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	30.00	kPa	374.08	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	45.00	kPa	386.22	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	60.00	kPa	395.40	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	86.40	kPa	407.76	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	95.00	kPa	411.12	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
Pvap	100.00	kPa	412.96	Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
ρl	794.79	kg/m3	298.15	Calorimetric Study of Nitrile Group-Solvent Interactions and Comparison with Dispersive Quasi-Chemical (DISQUAC) Predictions

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[112.93; 253.76]	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			1.53430e+01
Coefficient B			4.13620e-01
Coefficient C			-2.17200e-04
Coefficient D			4.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	112.93	J/mol×K	273.00	Calculated Property
Cp,gas	136.35	J/mol×K	353.78	Calculated Property
Cp,gas	157.51	J/mol×K	434.56	Calculated Property
Cp,gas	176.56	J/mol×K	515.33	Calculated Property
Cp,gas	193.62	J/mol×K	596.11	Calculated Property
Cp,gas	208.83	J/mol×K	676.89	Calculated Property
Cp,gas	222.31	J/mol×K	757.67	Calculated Property
Cp,gas	234.21	J/mol×K	838.44	Calculated Property
Cp,gas	244.65	J/mol×K	919.22	Calculated Property
Cp,gas	253.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[304.52; 440.63]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49756e+01
Coefficient B			-3.84562e+03
Coefficient C			-4.27040e+01
Temperature range, min.			304.52
Temperature range, max.			440.63
Pvap	1.33	kPa	304.52	Calculated Property
Pvap	2.97	kPa	319.64	Calculated Property
Pvap	6.10	kPa	334.77	Calculated Property
Pvap	11.67	kPa	349.89	Calculated Property
Pvap	20.99	kPa	365.01	Calculated Property
Pvap	35.83	kPa	380.14	Calculated Property
Pvap	58.43	kPa	395.26	Calculated Property
Pvap	91.51	kPa	410.38	Calculated Property
Pvap	138.33	kPa	425.51	Calculated Property
Pvap	202.65	kPa	440.63	Calculated Property
Pvap	[1.20e-06; 3288.08]	kPa	[176.95; 603.00]	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			1.00058e+02
Coefficient B			-8.56597e+03
Coefficient C			-1.26679e+01
Coefficient D			9.19771e-06
Coefficient E			0.00000e+00
Temperature range, min.			176.95
Temperature range, max.			603.00
Pvap	1.20e-06	kPa	176.95	Calculated Property
Pvap	1.95e-03	kPa	224.29	Calculated Property
Pvap	0.17	kPa	271.63	Calculated Property
Pvap	3.03	kPa	318.97	Calculated Property
Pvap	22.71	kPa	366.31	Calculated Property
Pvap	99.40	kPa	413.64	Calculated Property
Pvap	309.18	kPa	460.98	Calculated Property
Pvap	771.34	kPa	508.32	Calculated Property
Pvap	1667.44	kPa	555.66	Calculated Property
Pvap	3288.08	kPa	603.00	Calculated Property
Pvap	[8.81; 101.26]	kPa	[342.22; 414.40]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42579e+01
Coefficient B			-3.44265e+03
Coefficient C			-5.72880e+01
Reference			Dreisbach and Shrader, 1949
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			342.22
Temperature range, max.			414.40
Pvap	8.81	kPa	342.22	Calculated Property
Pvap	12.26	kPa	350.24	Calculated Property
Pvap	16.77	kPa	358.26	Calculated Property
Pvap	22.56	kPa	366.28	Calculated Property
Pvap	29.91	kPa	374.30	Calculated Property
Pvap	39.10	kPa	382.32	Calculated Property
Pvap	50.46	kPa	390.34	Calculated Property
Pvap	64.35	kPa	398.36	Calculated Property
Pvap	81.14	kPa	406.38	Calculated Property
Pvap	101.26	kPa	414.40	Calculated Property

Similar Compounds

Find more compounds similar to Pentanenitrile.

Mixtures

• Carbon dioxide + Pentanenitrile
• Benzene + Pentanenitrile
• Pentanenitrile + Carbon Tetrachloride
• Ethane, 1,2-dichloro- + Pentanenitrile
• Benzene, 1,2-dichloro- + Pentanenitrile

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 9 ChEDL chemicals 1.5.2, from Marsh, K. N.; Young, C. L.; Morton, D. W.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen. J. Chem. Eng. Data 2006, 51, 305-314.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• High pressure phase behavior for the binary mixture of valeronitrile, capronitrile and lauronitrile in supercritical carbon dioxide at temperatures from 313.2 to 393.2 K and pressures from 3.9 to 25.7 MPa
• Physico-Chemical Properties of LiFSI Solutions I. LiFSI with Valeronitrile, Dichloromethane, 1,2-Dichloroethane, and 1,2-Dichlorobenzene
• Calorimetric Study of Nitrile Group-Solvent Interactions and Comparison with Dispersive Quasi-Chemical (DISQUAC) Predictions
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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