Chemical Properties of Heptane, 3-ethyl- (CAS 15869-80-4)

InChI

InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3

InChI Key

PSVQKOKKLWHNRP-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCCCC(CC)CC

Molecular Weight¹

128.26

CAS

15869-80-4

Other Names

• 3-Ethylheptane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.4080; 0.4160]
ω	0.4080		ChemSep v8.3 pure component data Compiled value
ω	0.4160		KDB
AP	346.150	K	KDB
μ	0.00	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	24.94	kJ/mol	ChemSep v8.3 pure component data Compiled value
Δc,grossH	6123.95	kJ/mol	KDB
Δc,netH	5683.839	kJ/mol	KDB
ΔfH°gas	-231.46	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfusH°	15.54	kJ/mol	Joback Calculated Property
ΔvapH°	44.50	kJ/mol	NIST
IE	9.62	eV	Relay (1.0) Calculated Property
log10WS	-5.21		Relay (1.0) Calculated Property
logPoct/wat	3.613		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	[2330.00; 2430.00]	kPa
Pc	2430.00	kPa	ChemSep v8.3 pure component data Compiled value
Pc	2330.00	kPa	KDB
Ptriple	2.78e-08	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[864.00; 873.00]
Inp	867.00		NIST
Inp	866.60		NIST
Inp	867.40		NIST
Inp	871.10		NIST
Inp	871.10		NIST
Inp	867.40		NIST
Inp	869.00		NIST
Inp	869.00		NIST
Inp	867.10		NIST
Inp	Outlier 864.00		NIST
Inp	865.00		NIST
Inp	865.00		NIST
Inp	866.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	868.00		NIST
Inp	866.00		NIST
Inp	867.00		NIST
Inp	868.00		NIST
Inp	868.00		NIST
Inp	872.40		NIST
Inp	870.30		NIST
Inp	866.88		NIST
Inp	869.57		NIST
Inp	870.00		NIST
Inp	871.30		NIST
Inp	871.10		NIST
Inp	870.50		NIST
Inp	870.74		NIST
Inp	871.27		NIST
Inp	871.59		NIST
Inp	870.44		NIST
Inp	870.98		NIST
Inp	871.37		NIST
Inp	868.00		NIST
Inp	870.00		NIST
Inp	868.00		NIST
Inp	871.00		NIST
Inp	869.00		NIST
Inp	871.00		NIST
Inp	Outlier 873.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	870.00		NIST
Inp	867.00		NIST
Inp	867.00		NIST
Inp	870.00		NIST
Inp	867.40		NIST
Inp	865.00		NIST
Inp	868.00		NIST
Tboil	[416.20; 416.75]	K
Tboil	416.35	K	ChemSep v8.3 pure component data Compiled value
Tboil	416.20	K	KDB
Tboil	416.75 ± 0.30	K	NIST
Tboil	416.25 ± 0.40	K	NIST
Tboil	416.25 ± 0.20	K	NIST
Tc	[587.50; 594.30]	K
Tc	594.30	K	ChemSep v8.3 pure component data Compiled value
Tc	587.50	K	KDB
Tfus	[158.25; 160.00]	K
Tfus	158.25	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	158.25	K	ChemSep v8.3 pure component data Compiled value
Tfus	160.00	K	KDB
Ttriple	158.25	K	ChemSep v8.3 pure component data Compiled value
UQi	5.47		ChemSep v8.3 pure component data Compiled value
URi	6.52		ChemSep v8.3 pure component data Compiled value
Vc	[0.521; 0.533]	m3/kmol
Vc	0.521	m3/kmol	ChemSep v8.3 pure component data Compiled value
Vc	0.533	m3/kmol	KDB
Zc	[0.2544750; 0.2570000]
Zc	0.2570000		ChemSep v8.3 pure component data Compiled value
Zc	0.2544750		KDB
Zra	0.26		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	36.74	kJ/mol	416.20	KDB
n0	1.40700		298.15	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.14; 563.28]	J/mol×K	[150.00; 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			1.37360e+02
Coefficient B			-6.89880e+02
Coefficient C			6.67824e+00
Coefficient D			-1.87910e-04
Coefficient E			5.23550e-08
Temperature range, min.			150.00
Temperature range, max.			1500.00
Cp,gas	145.14	J/mol×K	150.00	Calculated Property
Cp,gas	213.08	J/mol×K	300.00	Calculated Property
Cp,gas	296.73	J/mol×K	450.00	Calculated Property
Cp,gas	366.55	J/mol×K	600.00	Calculated Property
Cp,gas	420.78	J/mol×K	750.00	Calculated Property
Cp,gas	462.74	J/mol×K	900.00	Calculated Property
Cp,gas	495.75	J/mol×K	1050.00	Calculated Property
Cp,gas	522.36	J/mol×K	1200.00	Calculated Property
Cp,gas	544.42	J/mol×K	1350.00	Calculated Property
Cp,gas	563.28	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[192.82; 348.81]	J/mol×K	[158.25; 416.35]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			2.95460e+01
Coefficient B			-3.25210e+00
Coefficient C			4.47824e+00
Coefficient D			4.59320e-03
Coefficient E			-3.55820e-06
Temperature range, min.			158.25
Temperature range, max.			416.35
Cp,liquid	192.82	J/mol×K	158.25	Calculated Property
Cp,liquid	209.93	J/mol×K	186.93	Calculated Property
Cp,liquid	227.51	J/mol×K	215.61	Calculated Property
Cp,liquid	245.41	J/mol×K	244.28	Calculated Property
Cp,liquid	263.47	J/mol×K	272.96	Calculated Property
Cp,liquid	281.49	J/mol×K	301.64	Calculated Property
Cp,liquid	299.26	J/mol×K	330.32	Calculated Property
Cp,liquid	316.57	J/mol×K	358.99	Calculated Property
Cp,liquid	333.16	J/mol×K	387.67	Calculated Property
Cp,liquid	348.81	J/mol×K	416.35	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0164112; 0.0001304]	Pa×s	[158.25; 475.44]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.12790e+01
Coefficient B			1.14980e+03
Coefficient C			-1.99030e-02
Coefficient D			1.71110e-07
Coefficient E			2.00000e+00
Temperature range, min.			158.25
Temperature range, max.			475.44
η	0.0164112	Pa×s	158.25	Calculated Property
η	0.0043610	Pa×s	193.49	Calculated Property
η	0.0017442	Pa×s	228.74	Calculated Property
η	0.0008917	Pa×s	263.98	Calculated Property
η	0.0005343	Pa×s	299.22	Calculated Property
η	0.0003570	Pa×s	334.47	Calculated Property
η	0.0002578	Pa×s	369.71	Calculated Property
η	0.0001972	Pa×s	404.95	Calculated Property
η	0.0001577	Pa×s	440.20	Calculated Property
η	0.0001304	Pa×s	475.44	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[51.40; 8.79]	kJ/mol	[158.25; 590.00]	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			6.33110e+01
Coefficient B			1.05050e+00
Coefficient C			-1.95810e+00
Coefficient D			2.29550e+00
Coefficient E			-9.89730e-01
Critical temperature, Tc (K)			5.94300e+02
Temperature range, min.			158.25
Temperature range, max.			590.00
ΔvapH	51.40	kJ/mol	158.25	Calculated Property
ΔvapH	48.90	kJ/mol	206.22	Calculated Property
ΔvapH	46.43	kJ/mol	254.19	Calculated Property
ΔvapH	43.82	kJ/mol	302.17	Calculated Property
ΔvapH	40.90	kJ/mol	350.14	Calculated Property
ΔvapH	37.55	kJ/mol	398.11	Calculated Property
ΔvapH	33.63	kJ/mol	446.08	Calculated Property
ΔvapH	28.91	kJ/mol	494.06	Calculated Property
ΔvapH	22.63	kJ/mol	542.03	Calculated Property
ΔvapH	8.79	kJ/mol	590.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[302.88; 444.33]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46094e+01
Coefficient B			-3.74920e+03
Coefficient C			-4.10930e+01
Temperature range, min.			302.88
Temperature range, max.			444.33
Pvap	1.33	kPa	302.88	Calculated Property
Pvap	3.00	kPa	318.60	Calculated Property
Pvap	6.19	kPa	334.31	Calculated Property
Pvap	11.86	kPa	350.03	Calculated Property
Pvap	21.35	kPa	365.75	Calculated Property
Pvap	36.39	kPa	381.46	Calculated Property
Pvap	59.17	kPa	397.18	Calculated Property
Pvap	92.35	kPa	412.90	Calculated Property
Pvap	139.00	kPa	428.61	Calculated Property
Pvap	202.67	kPa	444.33	Calculated Property
Pvap	[2.28e-08; 2430.00]	kPa	[158.25; 556.70]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			9.67575e+01
Coefficient B			-8.26944e+03
Coefficient C			-1.23229e+01
Coefficient D			1.22560e-05
Coefficient E			2.00000e+00
Comment			Range stopped where the equation exceeds Pc; ChemSep gives it to 590 K.
Temperature range, min.			158.25
Temperature range, max.			556.70
Pvap	2.28e-08	kPa	158.25	Calculated Property
Pvap	1.21e-04	kPa	202.52	Calculated Property
Pvap	0.02	kPa	246.79	Calculated Property
Pvap	0.59	kPa	291.07	Calculated Property
Pvap	6.15	kPa	335.34	Calculated Property
Pvap	34.89	kPa	379.61	Calculated Property
Pvap	134.82	kPa	423.88	Calculated Property
Pvap	406.93	kPa	468.16	Calculated Property
Pvap	1046.62	kPa	512.43	Calculated Property
Pvap	2430.00	kPa	556.70	Calculated Property
Pvap	[2.69e-08; 2303.15]	kPa	[158.25; 590.00]	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			7.26259e+01
Coefficient B			-7.54929e+03
Coefficient C			-8.38301e+00
Coefficient D			4.01087e-06
Coefficient E			0.00000e+00
Temperature range, min.			158.25
Temperature range, max.			590.00
Pvap	2.69e-08	kPa	158.25	Calculated Property
Pvap	2.07e-04	kPa	206.22	Calculated Property
Pvap	0.04	kPa	254.19	Calculated Property
Pvap	1.14	kPa	302.17	Calculated Property
Pvap	11.55	kPa	350.14	Calculated Property
Pvap	61.07	kPa	398.11	Calculated Property
Pvap	212.71	kPa	446.08	Calculated Property
Pvap	559.92	kPa	494.06	Calculated Property
Pvap	1215.23	kPa	542.03	Calculated Property
Pvap	2303.15	kPa	590.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[818.96; 415.43]	kg/m3	[158.25; 567.28]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			4.94783e+01
Coefficient B			2.32730e-01
Coefficient C			5.94300e+02
Coefficient D			2.51580e-01
Temperature range, min.			158.25
Temperature range, max.			567.28
ρl	818.96	kg/m3	158.25	Calculated Property
ρl	789.34	kg/m3	203.70	Calculated Property
ρl	758.25	kg/m3	249.15	Calculated Property
ρl	725.33	kg/m3	294.59	Calculated Property
ρl	690.14	kg/m3	340.04	Calculated Property
ρl	651.96	kg/m3	385.49	Calculated Property
ρl	609.65	kg/m3	430.94	Calculated Property
ρl	561.11	kg/m3	476.38	Calculated Property
ρl	501.72	kg/m3	521.83	Calculated Property
ρl	415.43	kg/m3	567.28	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 4.74e-06]	N/m	[158.25; 588.27]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-1.18880e-02
Coefficient B			1.25610e+01
Coefficient C			-2.90320e+00
Coefficient D			-7.57970e-04
Coefficient E			-3.19040e-06
Comment			Range stopped where the equation turns negative; ChemSep gives it to 590 K.
Temperature range, min.			158.25
Temperature range, max.			588.27
γ	0.04	N/m	158.25	Calculated Property
γ	0.03	N/m	206.03	Calculated Property
γ	0.03	N/m	253.81	Calculated Property
γ	0.02	N/m	301.59	Calculated Property
γ	0.02	N/m	349.37	Calculated Property
γ	0.01	N/m	397.15	Calculated Property
γ	0.01	N/m	444.93	Calculated Property
γ	0.01	N/m	492.71	Calculated Property
γ	0.00	N/m	540.49	Calculated Property
γ	4.74e-06	N/m	588.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.00; 0.09]	W/m×K	[158.25; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			3.09630e-05
Coefficient B			1.15270e+00
Coefficient C			-1.50170e+02
Coefficient D			1.56710e+05
Temperature range, min.			158.25
Temperature range, max.			1000.00
λgas	0.00	W/m×K	158.25	Calculated Property
λgas	0.01	W/m×K	251.78	Calculated Property
λgas	0.01	W/m×K	345.31	Calculated Property
λgas	0.02	W/m×K	438.83	Calculated Property
λgas	0.03	W/m×K	532.36	Calculated Property
λgas	0.04	W/m×K	625.89	Calculated Property
λgas	0.06	W/m×K	719.42	Calculated Property
λgas	0.07	W/m×K	812.94	Calculated Property
λgas	0.08	W/m×K	906.47	Calculated Property
λgas	0.09	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.13; 0.08]	W/m×K	[158.25; 416.35]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			-3.82710e-02
Coefficient B			3.41690e+00
Coefficient C			-1.68470e+00
Coefficient D			-5.26260e-04
Coefficient E			-1.32950e-06
Temperature range, min.			158.25
Temperature range, max.			416.35
λliquid	0.13	W/m×K	158.25	Calculated Property
λliquid	0.13	W/m×K	186.93	Calculated Property
λliquid	0.12	W/m×K	215.61	Calculated Property
λliquid	0.11	W/m×K	244.28	Calculated Property
λliquid	0.11	W/m×K	272.96	Calculated Property
λliquid	0.10	W/m×K	301.64	Calculated Property
λliquid	0.10	W/m×K	330.32	Calculated Property
λliquid	0.09	W/m×K	358.99	Calculated Property
λliquid	0.09	W/m×K	387.67	Calculated Property
λliquid	0.08	W/m×K	416.35	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3-ethyl-.

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)
• 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
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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