Chemical Properties of Heptane, 4-(1-methylethyl)- (CAS 52896-87-4)

InChI

InChI=1S/C10H22/c1-5-7-10(8-6-2)9(3)4/h9-10H,5-8H2,1-4H3

InChI Key

AZLAWGCUDHUQDB-UHFFFAOYSA-N

Formula

C10H22

SMILES

CCCC(CCC)C(C)C

Molecular Weight¹

142.29

CAS

52896-87-4

Other Names

• 4-(1-Methylethyl)heptane
• 4-Isopropylheptane

• 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).
• 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).
• 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	0.4058		Relay (1.0) Calculated Property
ΔfG°	28.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-240.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.61	kJ/mol	Joback Calculated Property
ΔvapH°	47.30	kJ/mol	NIST
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-5.39		Relay (1.0) Calculated Property
logPoct/wat	3.859		Crippen Calculated Property
McVol	151.760	ml/mol	McGowan Calculated Property
Pc	2139.38	kPa	Joback Calculated Property
Inp	[922.20; 928.00]
Inp	925.00		NIST
Inp	925.00		NIST
Inp	922.20		NIST
Inp	928.00		NIST
Inp	925.00		NIST
Inp	925.00		NIST
Inp	925.00		NIST
Tboil	432.54	K	Relay (1.0) Calculated Property
Tc	596.75	K	Relay (1.0) Calculated Property
Tfus	178.55	K	Relay (1.0) Calculated Property
Vc	0.545	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[216.99; 536.31]	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			-9.56600e+00
Coefficient B			9.65680e-01
Coefficient C			-5.26600e-04
Coefficient D			1.06800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.99	J/mol×K	273.00	Calculated Property
Cp,gas	270.89	J/mol×K	353.78	Calculated Property
Cp,gas	319.40	J/mol×K	434.56	Calculated Property
Cp,gas	362.85	J/mol×K	515.33	Calculated Property
Cp,gas	401.58	J/mol×K	596.11	Calculated Property
Cp,gas	435.94	J/mol×K	676.89	Calculated Property
Cp,gas	466.25	J/mol×K	757.67	Calculated Property
Cp,gas	492.86	J/mol×K	838.44	Calculated Property
Cp,gas	516.10	J/mol×K	919.22	Calculated Property
Cp,gas	536.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0214146; 0.0002326]	Pa×s	[172.46; 418.04]	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			-1.15422e+01
Coefficient B			1.32768e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			172.46
Temperature range, max.			418.04
η	0.0214146	Pa×s	172.46	Calculated Property
η	0.0074813	Pa×s	199.75	Calculated Property
η	0.0033654	Pa×s	227.03	Calculated Property
η	0.0017970	Pa×s	254.32	Calculated Property
η	0.0010836	Pa×s	281.61	Calculated Property
η	0.0007145	Pa×s	308.89	Calculated Property
η	0.0005040	Pa×s	336.18	Calculated Property
η	0.0003747	Pa×s	363.47	Calculated Property
η	0.0002904	Pa×s	390.75	Calculated Property
η	0.0002326	Pa×s	418.04	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[316.51; 460.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42864e+01
Coefficient B			-3.61122e+03
Coefficient C			-5.85390e+01
Temperature range, min.			316.51
Temperature range, max.			460.91
Pvap	1.33	kPa	316.51	Calculated Property
Pvap	3.03	kPa	332.55	Calculated Property
Pvap	6.27	kPa	348.60	Calculated Property
Pvap	12.05	kPa	364.64	Calculated Property
Pvap	21.68	kPa	380.69	Calculated Property
Pvap	36.91	kPa	396.73	Calculated Property
Pvap	59.86	kPa	412.78	Calculated Property
Pvap	93.11	kPa	428.82	Calculated Property
Pvap	139.60	kPa	444.87	Calculated Property
Pvap	202.66	kPa	460.91	Calculated Property
Pvap	[1.31; 2234.22]	kPa	[316.15; 607.60]	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			1.01891e+02
Coefficient B			-9.04680e+03
Coefficient C			-1.28177e+01
Coefficient D			7.76181e-06
Coefficient E			0.00000e+00
Temperature range, min.			316.15
Temperature range, max.			607.60
Pvap	1.31	kPa	316.15	Calculated Property
Pvap	6.33	kPa	348.53	Calculated Property
Pvap	22.13	kPa	380.92	Calculated Property
Pvap	61.03	kPa	413.30	Calculated Property
Pvap	141.30	kPa	445.68	Calculated Property
Pvap	286.87	kPa	478.07	Calculated Property
Pvap	527.39	kPa	510.45	Calculated Property
Pvap	899.25	kPa	542.83	Calculated Property
Pvap	1448.27	kPa	575.22	Calculated Property
Pvap	2234.22	kPa	607.60	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 4-(1-methylethyl)-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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